smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cncc2cc(Cl)ccc12 498049507 533131847 /nfs/dbraw/zinc/13/18/47/533131847.db2.gz ZUNNSBIJBDFULW-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN C[Si](C)(C)[C@]12CCCC[C@H]1O2 169828419 533589319 /nfs/dbraw/zinc/58/93/19/533589319.db2.gz ZZMCMSCUGYSBFL-RKDXNWHRSA-N 0 0 170.328 2.575 50 0 AFAARN O=c1sc2ccccc2cc1Cl 400316 534326658 /nfs/dbraw/zinc/32/66/58/534326658.db2.gz VRIRWSHTISSKKR-UHFFFAOYSA-N 0 0 196.658 2.915 50 0 AFAARN OC1(c2ccccc2)CCCCC1 1589687 534343515 /nfs/dbraw/zinc/34/35/15/534343515.db2.gz DTTDXHDYTWQDCS-UHFFFAOYSA-N 0 0 176.259 2.838 50 0 in-vitro AFAARN Cc1ccnc(C(=O)c2ccccc2)c1 401195 534386149 /nfs/dbraw/zinc/38/61/49/534386149.db2.gz UBHIEEUGUQXEBO-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Fc1ccc(Br)cc1 402617 534462034 /nfs/dbraw/zinc/46/20/34/534462034.db2.gz AITNMTXHTIIIBB-UHFFFAOYSA-N 0 0 175.000 2.588 50 0 in-vitro AFAARN Cc1ccccc1OC(F)F 14628557 534825682 /nfs/dbraw/zinc/82/56/82/534825682.db2.gz UZMXDPPOKPYMPR-UHFFFAOYSA-N 0 0 158.147 2.596 50 0 AFAARN COc1ccccc1N1CCCCC1 1651843 537061590 /nfs/dbraw/zinc/06/15/90/537061590.db2.gz ZJDWMGREEOZXTH-UHFFFAOYSA-N 0 0 191.274 2.686 50 0 AFAARN CC(C)CC(=O)NC1CCC(C)CC1 12985036 537778850 /nfs/dbraw/zinc/77/88/50/537778850.db2.gz YHITUXFYBKWVQX-UHFFFAOYSA-N 0 0 197.322 2.727 50 0 AFAARN C[C@@H]1CC(C)(C)C[C@](C)(O)C1 17418151 537779222 /nfs/dbraw/zinc/77/92/22/537779222.db2.gz GIRORVJONOZELH-PSASIEDQSA-N 0 0 156.269 2.584 50 0 AFAARN CC[C@@H](C)C(=O)N1CCCCCCC1 32895661 537788596 /nfs/dbraw/zinc/78/85/96/537788596.db2.gz JDHAPBPVBWMVPE-LLVKDONJSA-N 0 0 197.322 2.825 50 0 AFAARN CC[C@H](C)C(=O)NC1CCC(C)CC1 32895764 537788640 /nfs/dbraw/zinc/78/86/40/537788640.db2.gz DMCWNCAIKLMAMC-YVNMAJEFSA-N 0 0 197.322 2.727 50 0 AFAARN CC[C@H](C)C(=O)N1CCCCCCC1 32895662 537788995 /nfs/dbraw/zinc/78/89/95/537788995.db2.gz JDHAPBPVBWMVPE-NSHDSACASA-N 0 0 197.322 2.825 50 0 AFAARN CC[C@@H](C)C(=O)NC1CCC(C)CC1 32895763 537789829 /nfs/dbraw/zinc/78/98/29/537789829.db2.gz DMCWNCAIKLMAMC-HSOILSAZSA-N 0 0 197.322 2.727 50 0 AFAARN Cc1nnc(NC2CC2)c2ccccc12 35121136 537794900 /nfs/dbraw/zinc/79/49/00/537794900.db2.gz SIKLHLPUBFEKLP-UHFFFAOYSA-N 0 0 199.257 2.513 50 0 AFAARN Cc1ccc(-c2cccc(N)n2)c(C)c1 38069257 537823579 /nfs/dbraw/zinc/82/35/79/537823579.db2.gz CFLAUJZLXUSHFI-UHFFFAOYSA-N 0 0 198.269 2.948 50 0 AFAARN COC(=O)CC1C[C@@H](C)C[C@H](C)C1 685951635 537830632 /nfs/dbraw/zinc/83/06/32/537830632.db2.gz XOLRUJPRQJRGCH-IUCAKERBSA-N 0 0 184.279 2.622 50 0 AFAARN COC(=O)CC1C[C@H](C)C[C@@H](C)C1 685951652 537831101 /nfs/dbraw/zinc/83/11/01/537831101.db2.gz XOLRUJPRQJRGCH-RKDXNWHRSA-N 0 0 184.279 2.622 50 0 AFAARN COC(=O)C[C@@H]1C[C@@H](C)C[C@@H](C)C1 685951636 537832163 /nfs/dbraw/zinc/83/21/63/537832163.db2.gz XOLRUJPRQJRGCH-MYJAWHEDSA-N 0 0 184.279 2.622 50 0 AFAARN CC(C)Sc1nccn1C1CC1 40049963 537836298 /nfs/dbraw/zinc/83/62/98/537836298.db2.gz MJBPTRLYQXRUDB-UHFFFAOYSA-N 0 0 182.292 2.719 50 0 AFAARN CC(C)C(O)=CC(=O)C1CCCCC1 70953169 537864739 /nfs/dbraw/zinc/86/47/39/537864739.db2.gz VOTGLDQVUNNWEF-UHFFFAOYSA-N 0 0 196.290 2.751 50 0 AFAARN C[C@H](c1cccc(N)c1)C(F)(F)F 75839466 537869688 /nfs/dbraw/zinc/86/96/88/537869688.db2.gz GELAXKCHNJCAAL-ZCFIWIBFSA-N 0 0 189.180 2.935 50 0 AFAARN Cc1cc(-c2cc[nH]n2)ccc1F 75838581 537870340 /nfs/dbraw/zinc/87/03/40/537870340.db2.gz YFODUHMLBSDTCP-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN Oc1ccccc1/C=C/Br 685964071 537874967 /nfs/dbraw/zinc/87/49/67/537874967.db2.gz TVJXXGSUJKNVKR-AATRIKPKSA-N 0 0 199.047 2.758 50 0 AFAARN c1csc(CC2CC2)c1 82048038 537874995 /nfs/dbraw/zinc/87/49/95/537874995.db2.gz RBHSPTRCWQKENV-UHFFFAOYSA-N 0 0 138.235 2.701 50 0 AFAARN O=Cc1cc(C(F)(F)F)cs1 80261153 537878436 /nfs/dbraw/zinc/87/84/36/537878436.db2.gz BRJDFNMABHVXNZ-UHFFFAOYSA-N 0 0 180.150 2.579 50 0 AFAARN Cc1ccc(C(F)F)cc1 81914424 537878937 /nfs/dbraw/zinc/87/89/37/537878937.db2.gz YQJIPCFHYBWRNH-UHFFFAOYSA-N 0 0 142.148 2.933 50 0 AFAARN Cc1ncccc1-c1cccc(O)c1 715238083 537883927 /nfs/dbraw/zinc/88/39/27/537883927.db2.gz HEUAEXKUTMSKJX-UHFFFAOYSA-N 0 0 185.226 2.763 50 0 AFAARN COc1ccc(C2CCC2)cc1C=O 725242662 537891119 /nfs/dbraw/zinc/89/11/19/537891119.db2.gz RKASUSYTGOIXCA-UHFFFAOYSA-N 0 0 190.242 2.775 50 0 AFAARN CC(C)n1cncc1-c1cccnc1 725245034 537895558 /nfs/dbraw/zinc/89/55/58/537895558.db2.gz DOIWIOOMVOETQA-UHFFFAOYSA-N 0 0 187.246 2.526 50 0 AFAARN CC(C)n1cncc1-c1ccncc1 725245048 537897870 /nfs/dbraw/zinc/89/78/70/537897870.db2.gz DYULARHZELMPEK-UHFFFAOYSA-N 0 0 187.246 2.526 50 0 AFAARN Cc1ccc(F)c(-c2cc[nH]n2)c1 84931491 537911695 /nfs/dbraw/zinc/91/16/95/537911695.db2.gz FVJLDCYEXVBLSE-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN Cc1ccc(F)c(-c2c[nH]nc2C)c1 725271944 537932688 /nfs/dbraw/zinc/93/26/88/537932688.db2.gz KQWTVCKXNAPIBJ-UHFFFAOYSA-N 0 0 190.221 2.833 50 0 AFAARN Cc1n[nH]cc1-c1cc(F)cc(F)c1 725271677 537932750 /nfs/dbraw/zinc/93/27/50/537932750.db2.gz JRRABFRCZWPIKS-UHFFFAOYSA-N 0 0 194.184 2.663 50 0 AFAARN Cc1n[nH]cc1-c1ccccc1F 725272135 537932844 /nfs/dbraw/zinc/93/28/44/537932844.db2.gz MTNHJLFUTBDIAR-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN Cc1cc(F)ccc1-c1cc[nH]n1 725272296 537933272 /nfs/dbraw/zinc/93/32/72/537933272.db2.gz AZUKUJOHRSIHTC-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN Cc1cc(-c2c[nH]nc2C)ccc1F 725272151 537933424 /nfs/dbraw/zinc/93/34/24/537933424.db2.gz MZUMZHJKLLKDOM-UHFFFAOYSA-N 0 0 190.221 2.833 50 0 AFAARN Cc1n[nH]cc1-c1ccc(F)cc1F 725271305 537933617 /nfs/dbraw/zinc/93/36/17/537933617.db2.gz BUMSUKIXLQNMHY-UHFFFAOYSA-N 0 0 194.184 2.663 50 0 AFAARN Cc1ccc(-c2c[nH]nc2C)cc1F 725272214 537933783 /nfs/dbraw/zinc/93/37/83/537933783.db2.gz NITFFLOUFPJDRD-UHFFFAOYSA-N 0 0 190.221 2.833 50 0 AFAARN Cc1n[nH]cc1-c1cc(F)ccc1F 725272257 537934399 /nfs/dbraw/zinc/93/43/99/537934399.db2.gz OJEACNXVXAZQNF-UHFFFAOYSA-N 0 0 194.184 2.663 50 0 AFAARN Cc1n[nH]cc1-c1cccc(F)c1F 725271633 537934589 /nfs/dbraw/zinc/93/45/89/537934589.db2.gz JBWSQKRRADEZMO-UHFFFAOYSA-N 0 0 194.184 2.663 50 0 AFAARN Cc1n[nH]cc1-c1ccc(F)c(F)c1 725272699 537936096 /nfs/dbraw/zinc/93/60/96/537936096.db2.gz UDVXXJTYPUJURM-UHFFFAOYSA-N 0 0 194.184 2.663 50 0 AFAARN Cc1cc(F)ccc1-c1c[nH]nc1C 725273189 537936447 /nfs/dbraw/zinc/93/64/47/537936447.db2.gz ZZJSIWBSVBGXMZ-UHFFFAOYSA-N 0 0 190.221 2.833 50 0 AFAARN Cc1ccc(-c2cc[nH]n2)cc1F 87284550 537938606 /nfs/dbraw/zinc/93/86/06/537938606.db2.gz KMYUCVHQQWKMOB-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN Nc1cc(F)c(Cl)c(Cl)c1 91664875 537944157 /nfs/dbraw/zinc/94/41/57/537944157.db2.gz GMTOVSOYXUGZCV-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 AFAARN Oc1ccc(C(F)F)cc1Cl 107267876 537957415 /nfs/dbraw/zinc/95/74/15/537957415.db2.gz UEOOTEHJIAJGLL-UHFFFAOYSA-N 0 0 178.565 2.983 50 0 AFAARN Oc1cc(Cl)ccc1C(F)F 107267808 537959252 /nfs/dbraw/zinc/95/92/52/537959252.db2.gz WJZACPAGNVMWIL-UHFFFAOYSA-N 0 0 178.565 2.983 50 0 AFAARN CC(=O)c1cc(C(C)(C)C)ccc1N 107995675 537960838 /nfs/dbraw/zinc/96/08/38/537960838.db2.gz JNBAIPBJSKSQBY-UHFFFAOYSA-N 0 0 191.274 2.769 50 0 AFAARN CC[C@@H]1CCC(O)=C(C(=O)C(C)C)C1 112750717 537964975 /nfs/dbraw/zinc/96/49/75/537964975.db2.gz GJVBIVPYTHUMRU-ZJUUUORDSA-N 0 0 196.290 2.607 50 0 AFAARN CC[C@H]1CCC(O)=C(C(=O)C(C)C)C1 112750719 537964821 /nfs/dbraw/zinc/96/48/21/537964821.db2.gz GJVBIVPYTHUMRU-UWVGGRQHSA-N 0 0 196.290 2.607 50 0 AFAARN CC[C@@H]1CCC(O)=C(C(=O)C(C)C)C1 112750714 537965089 /nfs/dbraw/zinc/96/50/89/537965089.db2.gz GJVBIVPYTHUMRU-NXEZZACHSA-N 0 0 196.290 2.607 50 0 AFAARN CC[C@H]1CCC(O)=C(C(=O)C(C)C)C1 112750715 537965580 /nfs/dbraw/zinc/96/55/80/537965580.db2.gz GJVBIVPYTHUMRU-VHSXEESVSA-N 0 0 196.290 2.607 50 0 AFAARN CC[C@H](C)C(O)=CC(=O)C(C)(C)C 113766372 537968525 /nfs/dbraw/zinc/96/85/25/537968525.db2.gz XGGCYHBYGFNQIP-QMMMGPOBSA-N 0 0 184.279 2.607 50 0 AFAARN CC[C@@H](C)C(O)=CC(=O)C(C)(C)C 113766369 537968592 /nfs/dbraw/zinc/96/85/92/537968592.db2.gz XGGCYHBYGFNQIP-MRVPVSSYSA-N 0 0 184.279 2.607 50 0 AFAARN O=Cc1ccc(F)cc1C1CC1 118606441 537973645 /nfs/dbraw/zinc/97/36/45/537973645.db2.gz WOFJMASYXAOZGE-UHFFFAOYSA-N 0 0 164.179 2.516 50 0 AFAARN Cc1cc(=S)n(-c2ccccc2)[nH]1 138220590 537990013 /nfs/dbraw/zinc/99/00/13/537990013.db2.gz ZIKFJVRIGOIMKR-UHFFFAOYSA-N 0 0 190.271 2.600 50 0 AFAARN Fc1cc(Cl)ccc1-c1cc[nH]n1 140944496 537994911 /nfs/dbraw/zinc/99/49/11/537994911.db2.gz OTXONLZETVXXII-UHFFFAOYSA-N 0 0 196.612 2.869 50 0 AFAARN CCCc1cc(F)cc(OC)c1 149213654 538009435 /nfs/dbraw/zinc/00/94/35/538009435.db2.gz HBVCQHYTGIOFBD-UHFFFAOYSA-N 0 0 168.211 2.787 50 0 AFAARN Cc1n[nH]cc1-c1cccc(F)c1 220355333 538195782 /nfs/dbraw/zinc/19/57/82/538195782.db2.gz TZVCKCWQWFQNGV-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN Cc1cc(C(F)F)ccc1O 212048143 538189403 /nfs/dbraw/zinc/18/94/03/538189403.db2.gz FRBKSDKRCOURDK-UHFFFAOYSA-N 0 0 158.147 2.638 50 0 AFAARN Cc1ccc(C(F)F)c(O)c1 212047954 538189613 /nfs/dbraw/zinc/18/96/13/538189613.db2.gz CWAHUBUCKBBQKK-UHFFFAOYSA-N 0 0 158.147 2.638 50 0 AFAARN CCC1CCC(CC(=O)OC)CC1 218437269 538193831 /nfs/dbraw/zinc/19/38/31/538193831.db2.gz QVDRQRNABWQJGS-UHFFFAOYSA-N 0 0 184.279 2.766 50 0 AFAARN O=C1CCCC1=C(O)C1CCCCC1 221133317 538196494 /nfs/dbraw/zinc/19/64/94/538196494.db2.gz MWEMZQFUJRBSQK-SNVBAGLBSA-N 0 0 194.274 2.505 50 0 AFAARN O=C1CCCC1=C(O)C1CCCCC1 221133392 538196652 /nfs/dbraw/zinc/19/66/52/538196652.db2.gz MWEMZQFUJRBSQK-JTQLQIEISA-N 0 0 194.274 2.505 50 0 AFAARN Cc1cc(=O)c2ccc(C)c(F)c2[nH]1 300942846 538297848 /nfs/dbraw/zinc/29/78/48/538297848.db2.gz KKGGAQWYNFIPCS-UHFFFAOYSA-N 0 0 191.205 2.696 50 0 AFAARN COC1=NC2(CCCCC2)CC1 669371536 538442541 /nfs/dbraw/zinc/44/25/41/538442541.db2.gz FBMRQLDEXXAFSN-UHFFFAOYSA-N 0 0 167.252 2.528 50 0 AFAARN CCSc1ccccc1CC(C)=O 669371742 538442670 /nfs/dbraw/zinc/44/26/70/538442670.db2.gz XEJQOTSCNOPKSV-UHFFFAOYSA-N 0 0 194.299 2.930 50 0 AFAARN Cc1oc(C(C)(C)C)cc1C=O 201248523 541314510 /nfs/dbraw/zinc/31/45/10/541314510.db2.gz QTCBSIMAOCECDB-UHFFFAOYSA-N 0 0 166.220 2.698 50 0 AFAARN Cc1ccnc(C(F)(F)F)c1C 201189618 541314766 /nfs/dbraw/zinc/31/47/66/541314766.db2.gz CKMXFYQTHRIBLR-UHFFFAOYSA-N 0 0 175.153 2.717 50 0 AFAARN Br/C=C/c1ccoc1 306913618 541330043 /nfs/dbraw/zinc/33/00/43/541330043.db2.gz PQNOCFKFBJNGLS-HNQUOIGGSA-N 0 0 173.009 2.645 50 0 AFAARN CC(C)(C)c1c(F)cncc1F 669380386 541349290 /nfs/dbraw/zinc/34/92/90/541349290.db2.gz LUMMBLDSRMXLPI-UHFFFAOYSA-N 0 0 171.190 2.657 50 0 AFAARN Fc1cncc(F)c1C1CCC1 669380919 541350112 /nfs/dbraw/zinc/35/01/12/541350112.db2.gz SGTTVPVGXYLWAL-UHFFFAOYSA-N 0 0 169.174 2.627 50 0 AFAARN CC(C)(C)Sc1ccncc1 270960 674076142 /nfs/dbraw/zinc/07/61/42/674076142.db2.gz ZEROTOAVTDOIRS-UHFFFAOYSA-N 0 0 167.277 2.972 50 0 AFAARN CCCC(=O)c1ccc(O)c(C)c1 41200375 571981078 /nfs/dbraw/zinc/98/10/78/571981078.db2.gz NUBIDDDRLIKEEM-UHFFFAOYSA-N 0 0 178.231 2.683 50 0 AFAARN Cc1ccc(-c2nccn2C)cc1F 642883458 757286360 /nfs/dbraw/zinc/28/63/60/757286360.db2.gz YZGXANNUOMKQEQ-UHFFFAOYSA-N 0 0 190.221 2.535 50 0 AFAARN CCc1nc(Cl)cc(C2CCC2)n1 642883446 757288295 /nfs/dbraw/zinc/28/82/95/757288295.db2.gz XSIUESIBHIMCNR-UHFFFAOYSA-N 0 0 196.681 2.960 50 0 AFAARN CC[C@@H](C)Oc1cc(C)ccc1N 20217265 572211289 /nfs/dbraw/zinc/21/12/89/572211289.db2.gz SYOAADQLUAEKNC-SECBINFHSA-N 0 0 179.263 2.755 50 0 AFAARN Cc1ccc(-c2csnn2)c(C)c1 888106963 757564742 /nfs/dbraw/zinc/56/47/42/757564742.db2.gz GWGNRUHXOMZUCQ-UHFFFAOYSA-N 0 0 190.271 2.822 50 0 AFAARN C=CC(=O)N[C@H](C)[C@H]1CCCC[C@H]1C 952884612 757566792 /nfs/dbraw/zinc/56/67/92/757566792.db2.gz IIHOFNGSUOIWPA-MXWKQRLJSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)NC1(C)CCC(C)(C)CC1 952883737 757567372 /nfs/dbraw/zinc/56/73/72/757567372.db2.gz ZHVOHUQTULRTLH-UHFFFAOYSA-N 0 0 195.306 2.648 50 0 AFAARN C=CC(=O)N[C@@H](C)[C@H]1CCC[C@H](C)C1 952884776 757568107 /nfs/dbraw/zinc/56/81/07/757568107.db2.gz OHMDOFFNPXUCHX-DCAQKATOSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@@H](C)[C@@H]1CCC[C@@H](C)C1 952884778 757568241 /nfs/dbraw/zinc/56/82/41/757568241.db2.gz OHMDOFFNPXUCHX-OUAUKWLOSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@H](C)[C@@H]1CCCC[C@H]1C 952884607 757569921 /nfs/dbraw/zinc/56/99/21/757569921.db2.gz IIHOFNGSUOIWPA-GMTAPVOTSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@@H](C)[C@@H]1CCC[C@H](C)C1 952884777 757569942 /nfs/dbraw/zinc/56/99/42/757569942.db2.gz OHMDOFFNPXUCHX-GARJFASQSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@H](C)[C@@H]1CCCC[C@@H]1C 952884609 757572559 /nfs/dbraw/zinc/57/25/59/757572559.db2.gz IIHOFNGSUOIWPA-HBNTYKKESA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@@H](C)[C@H]1CCC[C@@H](C)C1 952884779 757572598 /nfs/dbraw/zinc/57/25/98/757572598.db2.gz OHMDOFFNPXUCHX-VWYCJHECSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@H](C)[C@H]1CCCC[C@@H]1C 952884538 757572744 /nfs/dbraw/zinc/57/27/44/757572744.db2.gz IIHOFNGSUOIWPA-AXFHLTTASA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)NCC1(C)CCC(C)CC1 1120461366 757809979 /nfs/dbraw/zinc/80/99/79/757809979.db2.gz ZLHLHKWSHGNQFZ-UHFFFAOYSA-N 0 0 195.306 2.505 50 0 AFAARN Cc1cc(C=O)c(C(C)C)cc1O 88120924 573070733 /nfs/dbraw/zinc/07/07/33/573070733.db2.gz MIVVOBJNDVJIFR-UHFFFAOYSA-N 0 0 178.231 2.637 50 0 AFAARN Cc1cc(O)ccc1C(=O)C(C)(C)C 88120953 573070828 /nfs/dbraw/zinc/07/08/28/573070828.db2.gz FTLQPCXREIXXFZ-UHFFFAOYSA-N 0 0 192.258 2.929 50 0 AFAARN CC(F)(F)c1cccc(C=O)c1 88261290 573112498 /nfs/dbraw/zinc/11/24/98/573112498.db2.gz RSGLRSKNDBBXKP-UHFFFAOYSA-N 0 0 170.158 2.611 50 0 AFAARN Cc1sc2ccccc2c1CO 222991303 573285507 /nfs/dbraw/zinc/28/55/07/573285507.db2.gz FAOIGRKLBGVLDO-UHFFFAOYSA-N 0 0 178.256 2.702 50 0 AFAARN Fc1ccc(Cl)cc1-c1cc[nH]n1 259071083 573296720 /nfs/dbraw/zinc/29/67/20/573296720.db2.gz CBUZGNNXUQALAW-UHFFFAOYSA-N 0 0 196.612 2.869 50 0 AFAARN Nc1cccc([C@@H](F)C(F)(F)F)c1 107262087 573455332 /nfs/dbraw/zinc/45/53/32/573455332.db2.gz IXBYFFSOEJUOIK-SSDOTTSWSA-N 0 0 193.143 2.842 50 0 AFAARN Nc1cccc([C@H](F)C(F)(F)F)c1 107262082 573456911 /nfs/dbraw/zinc/45/69/11/573456911.db2.gz IXBYFFSOEJUOIK-ZETCQYMHSA-N 0 0 193.143 2.842 50 0 AFAARN COC(C)(C)CC(C)(C)C 32219668 571972196 /nfs/dbraw/zinc/97/21/96/571972196.db2.gz IKZVAPMTXDXWMX-UHFFFAOYSA-N 0 0 144.258 2.848 50 0 AFAARN CSc1ccc(C=O)cc1Cl 88046683 573051716 /nfs/dbraw/zinc/05/17/16/573051716.db2.gz LMPPOJFNFLYALG-UHFFFAOYSA-N 0 0 186.663 2.874 50 0 AFAARN Cc1cc(O)ccc1C(=O)CC(C)C 88120952 573069252 /nfs/dbraw/zinc/06/92/52/573069252.db2.gz JOWQCLSGRMJHCS-UHFFFAOYSA-N 0 0 192.258 2.929 50 0 AFAARN Cc1ccc2nc(Cl)sc2n1 117429759 573337220 /nfs/dbraw/zinc/33/72/20/573337220.db2.gz IHVAUNPEEBBIOG-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 AFAARN CCCOc1cccc(Cl)c1N 96373375 573617183 /nfs/dbraw/zinc/61/71/83/573617183.db2.gz IQCKYBIIVRXJHA-UHFFFAOYSA-N 0 0 185.654 2.711 50 0 AFAARN C[C@H]1CCC(O)=C(C(=O)C(C)(C)C)C1 43651418 573632081 /nfs/dbraw/zinc/63/20/81/573632081.db2.gz TXBOVKTZHPQCOK-IUCAKERBSA-N 0 0 196.290 2.607 50 0 AFAARN CCCC(=O)C1=C(O)CC[C@@H](CC)C1 43651597 573631405 /nfs/dbraw/zinc/63/14/05/573631405.db2.gz QSWURCLHZPKNOK-ZJUUUORDSA-N 0 0 196.290 2.751 50 0 AFAARN CCC[C@H]1CCC(O)=C(C(=O)CC)C1 43651626 573631946 /nfs/dbraw/zinc/63/19/46/573631946.db2.gz HRRRIKUQSBPCFW-UWVGGRQHSA-N 0 0 196.290 2.751 50 0 AFAARN Cc1cc(O)c(C(C)(C)C)cc1C=O 75580901 573635981 /nfs/dbraw/zinc/63/59/81/573635981.db2.gz FYLPWKQYIWXARQ-UHFFFAOYSA-N 0 0 192.258 2.811 50 0 AFAARN Cc1cc(C)c2oc(CO)cc2c1 83819626 573663038 /nfs/dbraw/zinc/66/30/38/573663038.db2.gz QZAYQUPUENSWKB-UHFFFAOYSA-N 0 0 176.215 2.542 50 0 AFAARN O=Cc1cc(Cl)cc(Cl)c1F 75914821 573734930 /nfs/dbraw/zinc/73/49/30/573734930.db2.gz BJQXAFWKFUOOMO-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN CC(C)(C)c1cnc(Cl)c(N)c1 238129140 573825535 /nfs/dbraw/zinc/82/55/35/573825535.db2.gz UEMZSYDSEGNHKN-UHFFFAOYSA-N 0 0 184.670 2.615 50 0 AFAARN CCC[C@@H]1CCC(O)=C(C(=O)CC)C1 43651624 573854770 /nfs/dbraw/zinc/85/47/70/573854770.db2.gz HRRRIKUQSBPCFW-ZJUUUORDSA-N 0 0 196.290 2.751 50 0 AFAARN CC1(C)CCC(=O)c2ccoc21 238207760 573951320 /nfs/dbraw/zinc/95/13/20/573951320.db2.gz IULUQHUJAQXAOY-UHFFFAOYSA-N 0 0 164.204 2.534 50 0 AFAARN Nc1cc(-c2ccccc2Cl)on1 85278636 574028173 /nfs/dbraw/zinc/02/81/73/574028173.db2.gz IORWVKBRYQQUDC-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 AFAARN CC[C@@H]1Oc2ccc(Cl)cc2C1=O 113208502 574047536 /nfs/dbraw/zinc/04/75/36/574047536.db2.gz CQVKEKHEPKVJCP-QMMMGPOBSA-N 0 0 196.633 2.694 50 0 AFAARN CC[C@@H]1Oc2c(C)ccc(C)c2C1=O 113208542 574047667 /nfs/dbraw/zinc/04/76/67/574047667.db2.gz QRMJPDYWQNQZCR-VIFPVBQESA-N 0 0 190.242 2.657 50 0 AFAARN CC[C@@H]1Oc2c(C)cc(C)cc2C1=O 113208604 574047676 /nfs/dbraw/zinc/04/76/76/574047676.db2.gz XMZJWAQPDPCNJC-JTQLQIEISA-N 0 0 190.242 2.657 50 0 AFAARN CC[C@@H]1Oc2cc(C)cc(C)c2C1=O 113208524 574047870 /nfs/dbraw/zinc/04/78/70/574047870.db2.gz DWURIQHGZTXLPF-VIFPVBQESA-N 0 0 190.242 2.657 50 0 AFAARN c1cc2c(c(-c3cn[nH]c3)c1)CCCC2 1240242223 764845843 /nfs/dbraw/zinc/84/58/43/764845843.db2.gz LJUGHLHGSMUYGM-UHFFFAOYSA-N 0 0 198.269 2.956 50 0 AFAARN CCc1cccc(-c2ccn(C)n2)c1 1241546142 764975354 /nfs/dbraw/zinc/97/53/54/764975354.db2.gz WMEHMSUNGIFJDR-UHFFFAOYSA-N 0 0 186.258 2.650 50 0 AFAARN COC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C 34234555 1169068360 /nfs/dbraw/zinc/06/83/60/1169068360.db2.gz WSNSSGPONUMHFZ-OUAUKWLOSA-N 0 0 198.306 2.868 50 0 AFAARN CCC(=O)OC=C(CC)CC 36437748 1169074565 /nfs/dbraw/zinc/07/45/65/1169074565.db2.gz RVZZYIXWSKDHFQ-UHFFFAOYSA-N 0 0 156.225 2.644 50 0 AFAARN COC1=CC(C)=CC(C)=CC(C)=N1 38822809 1169083469 /nfs/dbraw/zinc/08/34/69/1169083469.db2.gz GUNOJUQSYNBSLW-UHFFFAOYSA-N 0 0 177.247 2.841 50 0 AFAARN Cc1cc(-c2ccc(F)cc2)no1 38881770 1169083938 /nfs/dbraw/zinc/08/39/38/1169083938.db2.gz LHFLXLRCDZEKPV-UHFFFAOYSA-N 0 0 177.178 2.789 50 0 AFAARN C=CC(=O)N(CC)c1cccc(C)c1 40235366 1169088510 /nfs/dbraw/zinc/08/85/10/1169088510.db2.gz WXLPEUORPNLGMF-UHFFFAOYSA-N 0 0 189.258 2.534 50 0 AFAARN COC1=NC=CC2=CC=CC=C(C=C1)C2 45027914 1169090456 /nfs/dbraw/zinc/09/04/56/1169090456.db2.gz JADOWAUWALEJRL-UHFFFAOYSA-N 0 0 199.253 2.928 50 0 AFAARN COC1=NC=Cc2ccccc2C=C1 45027758 1169090482 /nfs/dbraw/zinc/09/04/82/1169090482.db2.gz JCZGGTDPQVVPHG-UHFFFAOYSA-N 0 0 185.226 2.729 50 0 AFAARN Cc1nc2ncccc2c(C)c1C 60257750 1169098136 /nfs/dbraw/zinc/09/81/36/1169098136.db2.gz AOFCFXXNZZZQNZ-UHFFFAOYSA-N 0 0 172.231 2.555 50 0 AFAARN Cc1cc(CC(F)(F)F)ccc1O 98044447 1169132688 /nfs/dbraw/zinc/13/26/88/1169132688.db2.gz TXZNYYCAIHQOPS-UHFFFAOYSA-N 0 0 190.164 2.805 50 0 AFAARN C[C@H](NO)C12CC3CC(CC(C3)C1)C2 104528054 1169139767 /nfs/dbraw/zinc/13/97/67/1169139767.db2.gz MYRPSUXUTIGXBP-JKJWBTBISA-N 0 0 195.306 2.570 50 0 AFAARN CNc1nnc(C2CCCCC2)s1 107366216 1169142452 /nfs/dbraw/zinc/14/24/52/1169142452.db2.gz JZSAWHHOSNTDRF-UHFFFAOYSA-N 0 0 197.307 2.628 50 0 AFAARN CCC[C@H](C)c1ccccn1 115353981 1169156725 /nfs/dbraw/zinc/15/67/25/1169156725.db2.gz IRTRBMYSVQSMPC-VIFPVBQESA-N 0 0 149.237 2.985 50 0 AFAARN CCC[C@@H](C)c1ccccn1 115353979 1169156739 /nfs/dbraw/zinc/15/67/39/1169156739.db2.gz IRTRBMYSVQSMPC-SECBINFHSA-N 0 0 149.237 2.985 50 0 AFAARN Cc1cc2cccnc2c(Cl)n1 199808563 673937817 /nfs/dbraw/zinc/93/78/17/673937817.db2.gz IAFZDYUOEGQBKT-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN CCCS[C@H]1CC(=O)CC[C@H]1C 725360724 673940556 /nfs/dbraw/zinc/94/05/56/673940556.db2.gz IWCLGBNEUMRKIX-SCZZXKLOSA-N 0 0 186.320 2.887 50 0 AFAARN CC(C)(C)O[C@@H]1CC(=O)CCC1(C)C 725361681 673940569 /nfs/dbraw/zinc/94/05/69/673940569.db2.gz NEBHQDBRUHHZKM-SNVBAGLBSA-N 0 0 198.306 2.949 50 0 AFAARN CC[C@H](C)O[C@@H]1CC(=O)CCC1(C)C 725358958 673940584 /nfs/dbraw/zinc/94/05/84/673940584.db2.gz AMNPPUYPSZNANK-GXSJLCMTSA-N 0 0 198.306 2.949 50 0 AFAARN CCCO[C@@H]1CC(=O)CCC1(C)C 725362184 673940614 /nfs/dbraw/zinc/94/06/14/673940614.db2.gz QICOAMUGDYYGDJ-SNVBAGLBSA-N 0 0 184.279 2.561 50 0 AFAARN CCC(C)(C)[C@@H]1CCC(=O)C[C@@H]1OC 725362206 673940624 /nfs/dbraw/zinc/94/06/24/673940624.db2.gz QOQPHXJIUASNSJ-MNOVXSKESA-N 0 0 198.306 2.807 50 0 AFAARN C[C@@H]1CCC(=O)C[C@@H]1OC(C)(C)C 725363589 673940631 /nfs/dbraw/zinc/94/06/31/673940631.db2.gz ZWUWEYCRXXPLSE-SCZZXKLOSA-N 0 0 184.279 2.559 50 0 AFAARN CC[C@H](C)O[C@@H]1CC(=O)CC[C@@H]1C 725360312 673940636 /nfs/dbraw/zinc/94/06/36/673940636.db2.gz HIFTYMKYMVALPT-ATZCPNFKSA-N 0 0 184.279 2.559 50 0 AFAARN CCCO[C@H]1CC(=O)CCC1(C)C 725362183 673940647 /nfs/dbraw/zinc/94/06/47/673940647.db2.gz QICOAMUGDYYGDJ-JTQLQIEISA-N 0 0 184.279 2.561 50 0 AFAARN C[C@H]1CCC(=O)C[C@@H]1OC(C)(C)C 725363591 673940663 /nfs/dbraw/zinc/94/06/63/673940663.db2.gz ZWUWEYCRXXPLSE-WPRPVWTQSA-N 0 0 184.279 2.559 50 0 AFAARN CCCS[C@H]1CC(=O)CC[C@@H]1C 725360728 673940676 /nfs/dbraw/zinc/94/06/76/673940676.db2.gz IWCLGBNEUMRKIX-WPRPVWTQSA-N 0 0 186.320 2.887 50 0 AFAARN CCS[C@H]1CC(=O)CCC1(C)C 725359032 673940696 /nfs/dbraw/zinc/94/06/96/673940696.db2.gz CBLJLSRWXKRIJH-VIFPVBQESA-N 0 0 186.320 2.887 50 0 AFAARN CC[C@@H](C)O[C@H]1CC(=O)CCC1(C)C 725358963 673940698 /nfs/dbraw/zinc/94/06/98/673940698.db2.gz AMNPPUYPSZNANK-KOLCDFICSA-N 0 0 198.306 2.949 50 0 AFAARN CC[C@H](C)O[C@H]1CC(=O)CC[C@H]1C 725360315 673940708 /nfs/dbraw/zinc/94/07/08/673940708.db2.gz HIFTYMKYMVALPT-YWVKMMECSA-N 0 0 184.279 2.559 50 0 AFAARN CC(C)[C@H](C)O[C@H]1CC(=O)CC[C@H]1C 725361816 673940721 /nfs/dbraw/zinc/94/07/21/673940721.db2.gz NXHDMUDYYYXUNQ-SCVCMEIPSA-N 0 0 198.306 2.805 50 0 AFAARN CCC(C)(C)[C@H]1CCC(=O)C[C@@H]1OC 725362207 673940732 /nfs/dbraw/zinc/94/07/32/673940732.db2.gz QOQPHXJIUASNSJ-QWRGUYRKSA-N 0 0 198.306 2.807 50 0 AFAARN CCS[C@H]1CC(=O)CC[C@@H]1CC 725361688 673940771 /nfs/dbraw/zinc/94/07/71/673940771.db2.gz NFGFXNIHPHMWGY-WPRPVWTQSA-N 0 0 186.320 2.887 50 0 AFAARN CS[C@@H]1CC(=O)CC[C@H]1C(C)C 725360241 673940805 /nfs/dbraw/zinc/94/08/05/673940805.db2.gz GUBYACZCGNREST-VHSXEESVSA-N 0 0 186.320 2.743 50 0 AFAARN CC(C)[C@H](C)O[C@@H]1CC(=O)CC[C@H]1C 725361814 673940812 /nfs/dbraw/zinc/94/08/12/673940812.db2.gz NXHDMUDYYYXUNQ-JFGNBEQYSA-N 0 0 198.306 2.805 50 0 AFAARN CC(C)(C)O[C@H]1CC(=O)CCC1(C)C 725361678 673940823 /nfs/dbraw/zinc/94/08/23/673940823.db2.gz NEBHQDBRUHHZKM-JTQLQIEISA-N 0 0 198.306 2.949 50 0 AFAARN CCC(C)(C)O[C@@H]1CC(=O)CC[C@@H]1C 725361205 673940831 /nfs/dbraw/zinc/94/08/31/673940831.db2.gz LIQKYDCENZNULN-GXSJLCMTSA-N 0 0 198.306 2.949 50 0 AFAARN CC(C)O[C@@H]1CC(=O)CCC1(C)C 725362488 673940873 /nfs/dbraw/zinc/94/08/73/673940873.db2.gz SVIHYRLGDCYHQZ-SNVBAGLBSA-N 0 0 184.279 2.559 50 0 AFAARN CCCS[C@@H]1CC(=O)CC[C@@H]1C 725360726 673940877 /nfs/dbraw/zinc/94/08/77/673940877.db2.gz IWCLGBNEUMRKIX-WCBMZHEXSA-N 0 0 186.320 2.887 50 0 AFAARN CCO[C@@H]1CC(=O)CCC12CCCC2 725362733 673940880 /nfs/dbraw/zinc/94/08/80/673940880.db2.gz VJXHADNOAMUMIH-LLVKDONJSA-N 0 0 196.290 2.705 50 0 AFAARN CC(C)CO[C@H]1CC(=O)CCC1(C)C 725359744 673940911 /nfs/dbraw/zinc/94/09/11/673940911.db2.gz FEIOMPQTRQFQHY-NSHDSACASA-N 0 0 198.306 2.807 50 0 AFAARN CC(C)S[C@H]1CC(=O)CC[C@@H]1C 725363440 673940915 /nfs/dbraw/zinc/94/09/15/673940915.db2.gz YNSYIWOXYWHBCC-WPRPVWTQSA-N 0 0 186.320 2.886 50 0 AFAARN CC[C@H]1CCC(=O)C[C@@H]1OC(C)(C)C 725361807 673940935 /nfs/dbraw/zinc/94/09/35/673940935.db2.gz NTUOGYNKXAEOCL-ONGXEEELSA-N 0 0 198.306 2.949 50 0 AFAARN CCS[C@@H]1CC(=O)CCC1(C)C 725359031 673940937 /nfs/dbraw/zinc/94/09/37/673940937.db2.gz CBLJLSRWXKRIJH-SECBINFHSA-N 0 0 186.320 2.887 50 0 AFAARN C[C@H]1CCC(=O)C[C@H]1OC(C)(C)C 725363590 673940939 /nfs/dbraw/zinc/94/09/39/673940939.db2.gz ZWUWEYCRXXPLSE-WCBMZHEXSA-N 0 0 184.279 2.559 50 0 AFAARN CCS[C@H]1CC(=O)CC[C@H]1CC 725361684 673940941 /nfs/dbraw/zinc/94/09/41/673940941.db2.gz NFGFXNIHPHMWGY-SCZZXKLOSA-N 0 0 186.320 2.887 50 0 AFAARN CC(C)[C@H](C)O[C@H]1CC(=O)CC[C@@H]1C 725361815 673940971 /nfs/dbraw/zinc/94/09/71/673940971.db2.gz NXHDMUDYYYXUNQ-NHCYSSNCSA-N 0 0 198.306 2.805 50 0 AFAARN CCC(C)(C)[C@H]1CCC(=O)C[C@H]1OC 725362208 673940982 /nfs/dbraw/zinc/94/09/82/673940982.db2.gz QOQPHXJIUASNSJ-WDEREUQCSA-N 0 0 198.306 2.807 50 0 AFAARN CC(C)CO[C@@H]1CC(=O)CCC1(C)C 725359743 673941002 /nfs/dbraw/zinc/94/10/02/673941002.db2.gz FEIOMPQTRQFQHY-LLVKDONJSA-N 0 0 198.306 2.807 50 0 AFAARN CCO[C@H]1CC(=O)CCC12CCCC2 725362734 673941059 /nfs/dbraw/zinc/94/10/59/673941059.db2.gz VJXHADNOAMUMIH-NSHDSACASA-N 0 0 196.290 2.705 50 0 AFAARN CCC(C)(C)O[C@H]1CC(=O)CC[C@@H]1C 725361213 673941070 /nfs/dbraw/zinc/94/10/70/673941070.db2.gz LIQKYDCENZNULN-ONGXEEELSA-N 0 0 198.306 2.949 50 0 AFAARN CCC[C@H]1CCC(=O)C[C@H]1SC 725362231 673941100 /nfs/dbraw/zinc/94/11/00/673941100.db2.gz QWXPURLWLKHBFE-WCBMZHEXSA-N 0 0 186.320 2.887 50 0 AFAARN CC(C)O[C@H]1CC(=O)CC[C@H]1C(C)C 725361653 673941128 /nfs/dbraw/zinc/94/11/28/673941128.db2.gz MVEUDLWMPYGNGN-RYUDHWBXSA-N 0 0 198.306 2.805 50 0 AFAARN CCCS[C@@H]1CC(=O)CC[C@H]1C 725360722 673941132 /nfs/dbraw/zinc/94/11/32/673941132.db2.gz IWCLGBNEUMRKIX-PSASIEDQSA-N 0 0 186.320 2.887 50 0 AFAARN CC(C)O[C@@H]1CC(=O)CC[C@H]1C(C)C 725361652 673941159 /nfs/dbraw/zinc/94/11/59/673941159.db2.gz MVEUDLWMPYGNGN-NWDGAFQWSA-N 0 0 198.306 2.805 50 0 AFAARN C[C@@H]1CCC(=O)C[C@H]1OC1CCCC1 725358973 673941172 /nfs/dbraw/zinc/94/11/72/673941172.db2.gz ATBYCVALJILEOW-BXKDBHETSA-N 0 0 196.290 2.703 50 0 AFAARN CC[C@H](C)O[C@H]1CC(=O)CC[C@@H]1C 725360313 673941196 /nfs/dbraw/zinc/94/11/96/673941196.db2.gz HIFTYMKYMVALPT-QXEWZRGKSA-N 0 0 184.279 2.559 50 0 AFAARN CCC[C@H]1CCC(=O)C[C@@H]1SC 725362232 673941202 /nfs/dbraw/zinc/94/12/02/673941202.db2.gz QWXPURLWLKHBFE-WPRPVWTQSA-N 0 0 186.320 2.887 50 0 AFAARN C[C@H]1CCC(=O)C[C@H]1OC1CCCC1 725358975 673941207 /nfs/dbraw/zinc/94/12/07/673941207.db2.gz ATBYCVALJILEOW-JOYOIKCWSA-N 0 0 196.290 2.703 50 0 AFAARN CCC(C)(C)[C@@H]1CCC(=O)C[C@H]1OC 725362205 673941223 /nfs/dbraw/zinc/94/12/23/673941223.db2.gz QOQPHXJIUASNSJ-GHMZBOCLSA-N 0 0 198.306 2.807 50 0 AFAARN CC[C@H](C)O[C@@H]1CC(=O)CC[C@H]1C 725360314 673941229 /nfs/dbraw/zinc/94/12/29/673941229.db2.gz HIFTYMKYMVALPT-WCABBAIRSA-N 0 0 184.279 2.559 50 0 AFAARN CC[C@@H]1CCC(=O)C[C@@H]1OC(C)(C)C 725361804 673941237 /nfs/dbraw/zinc/94/12/37/673941237.db2.gz NTUOGYNKXAEOCL-KOLCDFICSA-N 0 0 198.306 2.949 50 0 AFAARN CC(C)S[C@@H]1CC(=O)CC[C@H]1C 725363434 673941253 /nfs/dbraw/zinc/94/12/53/673941253.db2.gz YNSYIWOXYWHBCC-PSASIEDQSA-N 0 0 186.320 2.886 50 0 AFAARN CC(C)O[C@H]1CC(=O)CCC1(C)C 725362487 673941273 /nfs/dbraw/zinc/94/12/73/673941273.db2.gz SVIHYRLGDCYHQZ-JTQLQIEISA-N 0 0 184.279 2.559 50 0 AFAARN CCC[C@@H]1CCC(=O)C[C@H]1SC 725362229 673941339 /nfs/dbraw/zinc/94/13/39/673941339.db2.gz QWXPURLWLKHBFE-PSASIEDQSA-N 0 0 186.320 2.887 50 0 AFAARN CC(C)O[C@@H]1CC(=O)CC[C@@H]1C(C)C 725361654 673941352 /nfs/dbraw/zinc/94/13/52/673941352.db2.gz MVEUDLWMPYGNGN-VXGBXAGGSA-N 0 0 198.306 2.805 50 0 AFAARN CS[C@H]1CC(=O)CC[C@@H]1C(C)C 725360242 673941359 /nfs/dbraw/zinc/94/13/59/673941359.db2.gz GUBYACZCGNREST-ZJUUUORDSA-N 0 0 186.320 2.743 50 0 AFAARN C[C@@H]1CCC(=O)C[C@H]1OC(C)(C)C 725363588 673941379 /nfs/dbraw/zinc/94/13/79/673941379.db2.gz ZWUWEYCRXXPLSE-PSASIEDQSA-N 0 0 184.279 2.559 50 0 AFAARN CS[C@H]1CC(=O)CC[C@H]1C(C)C 725360240 673941381 /nfs/dbraw/zinc/94/13/81/673941381.db2.gz GUBYACZCGNREST-UWVGGRQHSA-N 0 0 186.320 2.743 50 0 AFAARN CS[C@@H]1CC(=O)CC[C@@H]1C(C)C 725360237 673941387 /nfs/dbraw/zinc/94/13/87/673941387.db2.gz GUBYACZCGNREST-NXEZZACHSA-N 0 0 186.320 2.743 50 0 AFAARN CC(C)[C@H](C)O[C@@H]1CC(=O)CC[C@@H]1C 725361813 673941389 /nfs/dbraw/zinc/94/13/89/673941389.db2.gz NXHDMUDYYYXUNQ-JBLDHEPKSA-N 0 0 198.306 2.805 50 0 AFAARN CCC[C@@H]1CCC(=O)C[C@@H]1SC 725362230 673941394 /nfs/dbraw/zinc/94/13/94/673941394.db2.gz QWXPURLWLKHBFE-SCZZXKLOSA-N 0 0 186.320 2.887 50 0 AFAARN FCc1cccc(Br)c1 137181017 1169193079 /nfs/dbraw/zinc/19/30/79/1169193079.db2.gz MHHSSQKXFRACNN-UHFFFAOYSA-N 0 0 189.027 2.919 50 0 AFAARN CCO[C@H]1CC(=O)CC[C@H]1C(C)(C)C 725360024 673976998 /nfs/dbraw/zinc/97/69/98/673976998.db2.gz GGDXQXJPBNSVIH-MNOVXSKESA-N 0 0 198.306 2.807 50 0 AFAARN CC[C@@H]1CCC(=O)C[C@H]1OC(C)(C)C 725361806 673977039 /nfs/dbraw/zinc/97/70/39/673977039.db2.gz NTUOGYNKXAEOCL-MWLCHTKSSA-N 0 0 198.306 2.949 50 0 AFAARN CCC(C)(C)O[C@H]1CC(=O)CC[C@H]1C 725361208 673977042 /nfs/dbraw/zinc/97/70/42/673977042.db2.gz LIQKYDCENZNULN-KOLCDFICSA-N 0 0 198.306 2.949 50 0 AFAARN CC[C@@H](C)O[C@@H]1CC(=O)CCC1(C)C 725358964 673977054 /nfs/dbraw/zinc/97/70/54/673977054.db2.gz AMNPPUYPSZNANK-MWLCHTKSSA-N 0 0 198.306 2.949 50 0 AFAARN CCC(C)(C)O[C@@H]1CC(=O)CC[C@H]1C 725361210 673977066 /nfs/dbraw/zinc/97/70/66/673977066.db2.gz LIQKYDCENZNULN-MWLCHTKSSA-N 0 0 198.306 2.949 50 0 AFAARN CC(C)S[C@H]1CC(=O)CC[C@H]1C 725363437 673977079 /nfs/dbraw/zinc/97/70/79/673977079.db2.gz YNSYIWOXYWHBCC-SCZZXKLOSA-N 0 0 186.320 2.886 50 0 AFAARN CCO[C@@H]1CC(=O)CC[C@H]1C(C)(C)C 725360022 673977081 /nfs/dbraw/zinc/97/70/81/673977081.db2.gz GGDXQXJPBNSVIH-GHMZBOCLSA-N 0 0 198.306 2.807 50 0 AFAARN CCO[C@@H]1CC(=O)CC[C@@H]1C(C)(C)C 725360028 673977097 /nfs/dbraw/zinc/97/70/97/673977097.db2.gz GGDXQXJPBNSVIH-WDEREUQCSA-N 0 0 198.306 2.807 50 0 AFAARN CC[C@H]1CCC(=O)C[C@H]1OC(C)C 725361398 673977100 /nfs/dbraw/zinc/97/71/00/673977100.db2.gz LOZJWLLVXOGRMQ-GXSJLCMTSA-N 0 0 184.279 2.559 50 0 AFAARN CC(C)S[C@@H]1CC(=O)CC[C@@H]1C 725363438 673977145 /nfs/dbraw/zinc/97/71/45/673977145.db2.gz YNSYIWOXYWHBCC-WCBMZHEXSA-N 0 0 186.320 2.886 50 0 AFAARN CCS[C@@H]1CC(=O)CC[C@@H]1CC 725361686 673977148 /nfs/dbraw/zinc/97/71/48/673977148.db2.gz NFGFXNIHPHMWGY-WCBMZHEXSA-N 0 0 186.320 2.887 50 0 AFAARN CCS[C@@H]1CC(=O)CC[C@H]1CC 725361682 673977150 /nfs/dbraw/zinc/97/71/50/673977150.db2.gz NFGFXNIHPHMWGY-PSASIEDQSA-N 0 0 186.320 2.887 50 0 AFAARN CC[C@@H]1CCC(=O)C[C@H]1OC(C)C 725361402 673977151 /nfs/dbraw/zinc/97/71/51/673977151.db2.gz LOZJWLLVXOGRMQ-MWLCHTKSSA-N 0 0 184.279 2.559 50 0 AFAARN CCO[C@H]1CC(=O)CC[C@@H]1C(C)(C)C 725360026 673977158 /nfs/dbraw/zinc/97/71/58/673977158.db2.gz GGDXQXJPBNSVIH-QWRGUYRKSA-N 0 0 198.306 2.807 50 0 AFAARN CC[C@H]1CCC(=O)C[C@@H]1OC(C)C 725361404 673977159 /nfs/dbraw/zinc/97/71/59/673977159.db2.gz LOZJWLLVXOGRMQ-ONGXEEELSA-N 0 0 184.279 2.559 50 0 AFAARN CC(C)O[C@H]1CC(=O)CC[C@@H]1C(C)C 725361648 673977160 /nfs/dbraw/zinc/97/71/60/673977160.db2.gz MVEUDLWMPYGNGN-NEPJUHHUSA-N 0 0 198.306 2.805 50 0 AFAARN CC[C@@H]1CCC(=O)C[C@@H]1OC(C)C 725361400 673977161 /nfs/dbraw/zinc/97/71/61/673977161.db2.gz LOZJWLLVXOGRMQ-KOLCDFICSA-N 0 0 184.279 2.559 50 0 AFAARN CC[C@H](C)O[C@H]1CC(=O)CCC1(C)C 725358965 673977195 /nfs/dbraw/zinc/97/71/95/673977195.db2.gz AMNPPUYPSZNANK-ONGXEEELSA-N 0 0 198.306 2.949 50 0 AFAARN C[C@@H]1CCC(=O)C[C@@H]1OC1CCCC1 725358976 673977214 /nfs/dbraw/zinc/97/72/14/673977214.db2.gz ATBYCVALJILEOW-SKDRFNHKSA-N 0 0 196.290 2.703 50 0 AFAARN C[C@H]1CCC(=O)C[C@@H]1OC1CCCC1 725358974 673977230 /nfs/dbraw/zinc/97/72/30/673977230.db2.gz ATBYCVALJILEOW-CABZTGNLSA-N 0 0 196.290 2.703 50 0 AFAARN CC[C@H]1CCC(=O)C[C@H]1OC(C)(C)C 725361802 673977238 /nfs/dbraw/zinc/97/72/38/673977238.db2.gz NTUOGYNKXAEOCL-GXSJLCMTSA-N 0 0 198.306 2.949 50 0 AFAARN CC(C)C[C@@](C)(O)c1ccccc1N 147286308 1169235982 /nfs/dbraw/zinc/23/59/82/1169235982.db2.gz VIPRCXZSMIWMGB-GFCCVEGCSA-N 0 0 193.290 2.522 50 0 AFAARN CC(C)C[C@](C)(O)c1ccccc1N 147286110 1169237915 /nfs/dbraw/zinc/23/79/15/1169237915.db2.gz VIPRCXZSMIWMGB-LBPRGKRZSA-N 0 0 193.290 2.522 50 0 AFAARN O=Cc1cc(Cl)c(F)cc1Cl 147879948 1169239704 /nfs/dbraw/zinc/23/97/04/1169239704.db2.gz RDIABKAXUPDVLF-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 AFAARN CCOC(=O)C1[C@@H]2CCC=CCC[C@@H]12 148148662 1169243082 /nfs/dbraw/zinc/24/30/82/1169243082.db2.gz BAOUWGVQCUYLAA-NXEZZACHSA-N 0 0 194.274 2.542 50 0 AFAARN CCOC(=O)C1[C@H]2CCC=CCC[C@H]12 148148918 1169243090 /nfs/dbraw/zinc/24/30/90/1169243090.db2.gz BAOUWGVQCUYLAA-UWVGGRQHSA-N 0 0 194.274 2.542 50 0 AFAARN CC(C)c1[nH]nc2nccc(Cl)c12 169233870 1169293432 /nfs/dbraw/zinc/29/34/32/1169293432.db2.gz XAWZPCYFBBSSFU-UHFFFAOYSA-N 0 0 195.653 2.735 50 0 AFAARN C=CC(=O)NC1(CCC)CCCCC1 284508 674075567 /nfs/dbraw/zinc/07/55/67/674075567.db2.gz ZSXBDWNAYAAVBW-UHFFFAOYSA-N 0 0 195.306 2.792 50 0 AFAARN Cc1cnc(C(C)C)c(Cl)n1 205020481 1169315547 /nfs/dbraw/zinc/31/55/47/1169315547.db2.gz RAZXBTYQWDTVTK-UHFFFAOYSA-N 0 0 170.643 2.562 50 0 AFAARN COC(=O)/C=C\[C@H](C)c1ccccc1 205739926 1169320376 /nfs/dbraw/zinc/32/03/76/1169320376.db2.gz QLBHXVMASFQECH-QROTZFDESA-N 0 0 190.242 2.519 50 0 AFAARN COC(=O)/C=C\[C@@H](C)c1ccccc1 205739951 1169321284 /nfs/dbraw/zinc/32/12/84/1169321284.db2.gz QLBHXVMASFQECH-HSTULFTRSA-N 0 0 190.242 2.519 50 0 AFAARN COc1ccc(F)c2[nH]c(C)cc12 238349686 1169420659 /nfs/dbraw/zinc/42/06/59/1169420659.db2.gz IFEFOSKSUIPVLH-UHFFFAOYSA-N 0 0 179.194 2.624 50 0 AFAARN Oc1cc(OC2CCCC2)ccc1F 261493782 1169456582 /nfs/dbraw/zinc/45/65/82/1169456582.db2.gz JBSLGRRLWPSOSY-UHFFFAOYSA-N 0 0 196.221 2.853 50 0 AFAARN CCOc1c(Cl)ccc(O)c1F 261493606 1169456593 /nfs/dbraw/zinc/45/65/93/1169456593.db2.gz FTYBNSNGNZJQEC-UHFFFAOYSA-N 0 0 190.601 2.583 50 0 AFAARN C=CC(=O)N[C@H]1CCC[C@@H]1C(C)(C)C 1336681005 1170376115 /nfs/dbraw/zinc/37/61/15/1170376115.db2.gz IIWOUYGGUKHQDO-UWVGGRQHSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@H]1CCC[C@H]1C(C)(C)C 1336681011 1170377201 /nfs/dbraw/zinc/37/72/01/1170377201.db2.gz IIWOUYGGUKHQDO-ZJUUUORDSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@@H]1CCC[C@@H]1C(C)(C)C 1336681007 1170378083 /nfs/dbraw/zinc/37/80/83/1170378083.db2.gz IIWOUYGGUKHQDO-VHSXEESVSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@@H]1CCC[C@H]1C(C)(C)C 1336681003 1170378362 /nfs/dbraw/zinc/37/83/62/1170378362.db2.gz IIWOUYGGUKHQDO-NXEZZACHSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@@H]1CCC(C)(C)C[C@@H]1C 1336702678 1170379246 /nfs/dbraw/zinc/37/92/46/1170379246.db2.gz SFSODBMHCVHKQL-VHSXEESVSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@H]1CCC(C)(C)C[C@@H]1C 1336702677 1170379729 /nfs/dbraw/zinc/37/97/29/1170379729.db2.gz SFSODBMHCVHKQL-UWVGGRQHSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@@H]1CCC(C)(C)C[C@H]1C 1336702675 1170379758 /nfs/dbraw/zinc/37/97/58/1170379758.db2.gz SFSODBMHCVHKQL-NXEZZACHSA-N 0 0 195.306 2.503 50 0 AFAARN C=CC(=O)N[C@H]1CCC(C)(C)C[C@H]1C 1336702679 1170380921 /nfs/dbraw/zinc/38/09/21/1170380921.db2.gz SFSODBMHCVHKQL-ZJUUUORDSA-N 0 0 195.306 2.503 50 0 AFAARN CC1(C)CC2C[C@H]3C[C@@H](C2)CC1(O)C3 1505840569 1170609865 /nfs/dbraw/zinc/60/98/65/1170609865.db2.gz VOFNWYVYCMLHNP-VOZVASTJSA-N 0 0 194.318 2.974 50 0 AFAARN Cc1cccnc1C1(O)CCCCC1 1534067570 1170643453 /nfs/dbraw/zinc/64/34/53/1170643453.db2.gz DSPMSNORRVQMHI-UHFFFAOYSA-N 0 0 191.274 2.542 50 0 AFAARN C=CC(=O)N1CCC[C@H](CCC)CC1 70613072 571688999 /nfs/dbraw/zinc/68/89/99/571688999.db2.gz NOCPOFYBQLEILT-NSHDSACASA-N 0 0 195.306 2.601 50 0 AFAARN C=CC(=O)N1CCC[C@@H](CCC)CC1 70613071 571689815 /nfs/dbraw/zinc/68/98/15/571689815.db2.gz NOCPOFYBQLEILT-LLVKDONJSA-N 0 0 195.306 2.601 50 0 AFAARN CCCCCc1ccc(C=O)o1 14649542 571756722 /nfs/dbraw/zinc/75/67/22/571756722.db2.gz AQQLNCPOJXZEMK-UHFFFAOYSA-N 0 0 166.220 2.825 50 0 AFAARN Fc1cc(-c2cc[nH]n2)ccc1Cl 102507290 571768738 /nfs/dbraw/zinc/76/87/38/571768738.db2.gz APAVURNMBHMJQI-UHFFFAOYSA-N 0 0 196.612 2.869 50 0 AFAARN Cc1cc(C)cc(-c2ncccc2N)c1 71507719 571792560 /nfs/dbraw/zinc/79/25/60/571792560.db2.gz CQTKHLHHKRNZHJ-UHFFFAOYSA-N 0 0 198.269 2.948 50 0 AFAARN CCCCNc1cccc2n[nH]cc12 37783715 571802630 /nfs/dbraw/zinc/80/26/30/571802630.db2.gz RDXUXNWQTWAGDY-UHFFFAOYSA-N 0 0 189.262 2.775 50 0 AFAARN CCC(=O)C1=C(O)CC[C@H](C(C)C)C1 107639884 571806364 /nfs/dbraw/zinc/80/63/64/571806364.db2.gz YSUPRZYAQCHTJE-VHSXEESVSA-N 0 0 196.290 2.607 50 0 AFAARN CCC(=O)C1=C(O)CC[C@@H](C(C)C)C1 107639872 571805248 /nfs/dbraw/zinc/80/52/48/571805248.db2.gz YSUPRZYAQCHTJE-ZJUUUORDSA-N 0 0 196.290 2.607 50 0 AFAARN O=Cc1cc(Cl)cc2ccoc12 107341522 571805276 /nfs/dbraw/zinc/80/52/76/571805276.db2.gz NJJWPXGZSZTJSL-UHFFFAOYSA-N 0 0 180.590 2.899 50 0 AFAARN CCC(=O)C1=C(O)CC[C@H](C(C)C)C1 107639881 571805690 /nfs/dbraw/zinc/80/56/90/571805690.db2.gz YSUPRZYAQCHTJE-UWVGGRQHSA-N 0 0 196.290 2.607 50 0 AFAARN CCC(=O)C1=C(O)CC[C@@H](C(C)C)C1 107639876 571806098 /nfs/dbraw/zinc/80/60/98/571806098.db2.gz YSUPRZYAQCHTJE-NXEZZACHSA-N 0 0 196.290 2.607 50 0 AFAARN Cc1ccc(O)c(C/C=C/Cl)c1 3164015 571807367 /nfs/dbraw/zinc/80/73/67/571807367.db2.gz YWASPXAVAGDMAT-QHHAFSJGSA-N 0 0 182.650 2.996 50 0 AFAARN CCOC(=O)C=C1CCC(C)CC1 38266172 571840647 /nfs/dbraw/zinc/84/06/47/571840647.db2.gz URCULVSYHQBTAV-UHFFFAOYSA-N 0 0 182.263 2.686 50 0 AFAARN Cc1cc(C)c2cccnc2c1 38251058 571879530 /nfs/dbraw/zinc/87/95/30/571879530.db2.gz MMOMGICWOPOOGD-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 AFAARN CN1C(=S)c2cccc3cccc1c23 3013083 571896310 /nfs/dbraw/zinc/89/63/10/571896310.db2.gz YVWPVXGKDXTJJT-UHFFFAOYSA-N 0 0 199.278 2.965 50 0 AFAARN Cc1cc(C=O)cc(C(C)(C)C)c1O 39233971 571913410 /nfs/dbraw/zinc/91/34/10/571913410.db2.gz IOFKLPGWURTFMD-UHFFFAOYSA-N 0 0 192.258 2.811 50 0 AFAARN CC(C)c1cc2ncccc2[nH]1 39248329 571914660 /nfs/dbraw/zinc/91/46/60/571914660.db2.gz OKEHFANNANVSEO-UHFFFAOYSA-N 0 0 160.220 2.686 50 0 AFAARN C[C@H](O)c1csc2ccccc12 39366318 571924931 /nfs/dbraw/zinc/92/49/31/571924931.db2.gz KZOMPPGAMFPYDX-ZETCQYMHSA-N 0 0 178.256 2.955 50 0 AFAARN CP(C)(=O)COc1ccccc1 39474384 571929641 /nfs/dbraw/zinc/92/96/41/571929641.db2.gz QYVZOBGKQBYCIO-UHFFFAOYSA-N 0 0 184.175 2.646 50 0 AFAARN COc1c(C=O)cccc1C(C)(C)C 139568114 571952707 /nfs/dbraw/zinc/95/27/07/571952707.db2.gz ULCMCQUDKLEZRT-UHFFFAOYSA-N 0 0 192.258 2.805 50 0 AFAARN CC(=O)C(C)(C)C=C=C(C)C 32174960 571969248 /nfs/dbraw/zinc/96/92/48/571969248.db2.gz MMLSXKDAXYUEEL-UHFFFAOYSA-N 0 0 152.237 2.723 50 0 AFAARN O=C1CCC2(CCCCC2)C1 32225866 571973448 /nfs/dbraw/zinc/97/34/48/571973448.db2.gz DJHRXBYWKVQDJY-UHFFFAOYSA-N 0 0 152.237 2.690 50 0 AFAARN CC(C)n1ccc2cc(O)ccc21 39104882 571991001 /nfs/dbraw/zinc/99/10/01/571991001.db2.gz AIGUVPVJFSWHKD-UHFFFAOYSA-N 0 0 175.231 2.928 50 0 AFAARN CC(C)CC[C@@H]1CCCC1=O 42397230 572012355 /nfs/dbraw/zinc/01/23/55/572012355.db2.gz ABCLHVMFOGJNHO-VIFPVBQESA-N 0 0 154.253 2.792 50 0 in-vitro AFAARN CC(C)CC[C@H]1CCCC1=O 42397233 572013604 /nfs/dbraw/zinc/01/36/04/572013604.db2.gz ABCLHVMFOGJNHO-SECBINFHSA-N 0 0 154.253 2.792 50 0 in-vitro AFAARN CC(C)c1ccc2c(c1)[C@@H](O)CCO2 33494980 572017615 /nfs/dbraw/zinc/01/76/15/572017615.db2.gz LZDOIOQHXGLFIJ-NSHDSACASA-N 0 0 192.258 2.626 50 0 AFAARN CCCCOc1cccc(C)c1N 35283391 572017970 /nfs/dbraw/zinc/01/79/70/572017970.db2.gz VAWGQSUTVVADCB-UHFFFAOYSA-N 0 0 179.263 2.756 50 0 AFAARN CCc1cnccc1C1CCOCC1 15782091 572049310 /nfs/dbraw/zinc/04/93/10/572049310.db2.gz CLWSTOAMHGSUIW-UHFFFAOYSA-N 0 0 191.274 2.538 50 0 AFAARN Cc1csc2ccc(CO)cc12 34085569 572053869 /nfs/dbraw/zinc/05/38/69/572053869.db2.gz WCZCHYDUSKMFLI-UHFFFAOYSA-N 0 0 178.256 2.702 50 0 AFAARN c1cc(CCc2ccsc2)ccn1 34412465 572078466 /nfs/dbraw/zinc/07/84/66/572078466.db2.gz BHKAZKSTQNKAPF-UHFFFAOYSA-N 0 0 189.283 2.928 50 0 AFAARN Cc1cc(N)ccc1-c1cccnc1 38068920 572079575 /nfs/dbraw/zinc/07/95/75/572079575.db2.gz QRMBYKICOFCLCN-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN c1ccc2c(-c3ccncn3)c[nH]c2c1 3014254 572085097 /nfs/dbraw/zinc/08/50/97/572085097.db2.gz VMRRAPJKCORFKX-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN O[C@@H](C(F)=C(F)F)c1ccccc1 34534385 572090994 /nfs/dbraw/zinc/09/09/94/572090994.db2.gz NMOVVCHJYUDXTN-MRVPVSSYSA-N 0 0 188.148 2.798 50 0 AFAARN O[C@H](C(F)=C(F)F)c1ccccc1 34534384 572091676 /nfs/dbraw/zinc/09/16/76/572091676.db2.gz NMOVVCHJYUDXTN-QMMMGPOBSA-N 0 0 188.148 2.798 50 0 AFAARN O=Cc1cc2ccsc2cc1F 34551388 572093251 /nfs/dbraw/zinc/09/32/51/572093251.db2.gz APIOKMURNLQXRJ-UHFFFAOYSA-N 0 0 180.203 2.853 50 0 AFAARN Cc1cccc2c1NCCCC2 34617151 572101217 /nfs/dbraw/zinc/10/12/17/572101217.db2.gz ZYGNHCJTMJDLJA-UHFFFAOYSA-N 0 0 161.248 2.743 50 0 AFAARN CC(C)CC(=O)c1ccc(O)cc1 34741353 572106107 /nfs/dbraw/zinc/10/61/07/572106107.db2.gz YFUVTWCBNMKSRV-UHFFFAOYSA-N 0 0 178.231 2.621 50 0 AFAARN S=c1[nH]cc(-c2ccccc2)[nH]1 17919768 572119204 /nfs/dbraw/zinc/11/92/04/572119204.db2.gz ISOLPDRTYOTMTO-UHFFFAOYSA-N 0 0 176.244 2.739 50 0 in-vitro AFAARN CC[C@H](C)Oc1cc(F)ccc1N 20217264 572210767 /nfs/dbraw/zinc/21/07/67/572210767.db2.gz QYDPZQUGRQSODV-ZETCQYMHSA-N 0 0 183.226 2.585 50 0 AFAARN CC[C@H](C)Oc1ccc(N)c(C)c1 20217262 572211285 /nfs/dbraw/zinc/21/12/85/572211285.db2.gz WREXANZNNRZNGO-VIFPVBQESA-N 0 0 179.263 2.755 50 0 AFAARN CC[C@H](C)Oc1cc(C)ccc1N 20217266 572212045 /nfs/dbraw/zinc/21/20/45/572212045.db2.gz SYOAADQLUAEKNC-VIFPVBQESA-N 0 0 179.263 2.755 50 0 AFAARN CC[C@@H](C)Oc1cc(F)ccc1N 20217263 572213018 /nfs/dbraw/zinc/21/30/18/572213018.db2.gz QYDPZQUGRQSODV-SSDOTTSWSA-N 0 0 183.226 2.585 50 0 AFAARN CC[C@@H](C)Oc1ccc(N)c(C)c1 20217261 572213048 /nfs/dbraw/zinc/21/30/48/572213048.db2.gz WREXANZNNRZNGO-SECBINFHSA-N 0 0 179.263 2.755 50 0 AFAARN O=Cc1cc2cc(Cl)ccc2o1 20390016 572218030 /nfs/dbraw/zinc/21/80/30/572218030.db2.gz AYMDSEGLAHWJLP-UHFFFAOYSA-N 0 0 180.590 2.899 50 0 AFAARN CC(C)Oc1ccc2c(c1)CCCN2 20473011 572221774 /nfs/dbraw/zinc/22/17/74/572221774.db2.gz QUGPTWJNGVTRQZ-UHFFFAOYSA-N 0 0 191.274 2.832 50 0 AFAARN CCC(C)(C)Oc1ccccc1N 20507057 572225367 /nfs/dbraw/zinc/22/53/67/572225367.db2.gz UFQALZKPKMHTTH-UHFFFAOYSA-N 0 0 179.263 2.836 50 0 AFAARN Cc1sc(Cl)cc1C=O 76593846 572364741 /nfs/dbraw/zinc/36/47/41/572364741.db2.gz WRWUKFFTDKMORG-UHFFFAOYSA-N 0 0 160.625 2.522 50 0 AFAARN CCN(C#N)c1ccc(Cl)cc1 196763012 572378471 /nfs/dbraw/zinc/37/84/71/572378471.db2.gz PKRLMSYKWNJJIM-UHFFFAOYSA-N 0 0 180.638 2.647 50 0 AFAARN COc1ccc(CCC(C)=O)c(C)c1 83697284 572381220 /nfs/dbraw/zinc/38/12/20/572381220.db2.gz SVCJZXCTBZGOGJ-UHFFFAOYSA-N 0 0 192.258 2.525 50 0 AFAARN c1cc2c3c(cccc3c1)NC2 34266476 572473835 /nfs/dbraw/zinc/47/38/35/572473835.db2.gz HFJHUOIVZVHBBM-UHFFFAOYSA-N 0 0 155.200 2.765 50 0 AFAARN Cc1ccccc1Nc1ncccn1 141400695 572478114 /nfs/dbraw/zinc/47/81/14/572478114.db2.gz ZPWCNAVSWGDONR-UHFFFAOYSA-N 0 0 185.230 2.529 50 0 AFAARN CCc1cccc(C(F)(F)F)c1N 141355526 572483167 /nfs/dbraw/zinc/48/31/67/572483167.db2.gz MNDRKXSUXLBFLL-UHFFFAOYSA-N 0 0 189.180 2.850 50 0 AFAARN Cc1cc(C(F)(F)F)sc1C=O 74247237 572496927 /nfs/dbraw/zinc/49/69/27/572496927.db2.gz WPWGTEFUZKDPEO-UHFFFAOYSA-N 0 0 194.177 2.888 50 0 AFAARN C[C@@H](O)C1(c2ccccc2)CCCC1 62782621 572513756 /nfs/dbraw/zinc/51/37/56/572513756.db2.gz OLDXGGGHOCSMIT-LLVKDONJSA-N 0 0 190.286 2.879 50 0 AFAARN O=C(CC1CCCC1)c1cccnc1 53763969 572543545 /nfs/dbraw/zinc/54/35/45/572543545.db2.gz DTKHZSVOVWOLCW-UHFFFAOYSA-N 0 0 189.258 2.845 50 0 AFAARN CC[C@H]1CCc2cc(O)ccc2C1 45809563 572568418 /nfs/dbraw/zinc/56/84/18/572568418.db2.gz VTSMEPQNVJBDAA-VIFPVBQESA-N 0 0 176.259 2.907 50 0 AFAARN CC[C@@H]1CCc2cc(O)ccc2C1 45809559 572570403 /nfs/dbraw/zinc/57/04/03/572570403.db2.gz VTSMEPQNVJBDAA-SECBINFHSA-N 0 0 176.259 2.907 50 0 AFAARN Cc1ccc(-c2cccnc2)cc1O 47216218 572596315 /nfs/dbraw/zinc/59/63/15/572596315.db2.gz OQQVCNDZMAUGCT-UHFFFAOYSA-N 0 0 185.226 2.763 50 0 AFAARN Cc1cc(-c2cccnc2)ccc1O 47216211 572596524 /nfs/dbraw/zinc/59/65/24/572596524.db2.gz LQUMUKAFOCBTCT-UHFFFAOYSA-N 0 0 185.226 2.763 50 0 AFAARN Oc1cc(F)cc(-c2cccnc2)c1 47213568 572597304 /nfs/dbraw/zinc/59/73/04/572597304.db2.gz BNIWDTHTHYGKQK-UHFFFAOYSA-N 0 0 189.189 2.593 50 0 AFAARN C[C@]1(c2ccc(N)cc2)CC1(F)F 140758582 572602449 /nfs/dbraw/zinc/60/24/49/572602449.db2.gz LMBZXKLSBLPQIF-SECBINFHSA-N 0 0 183.201 2.566 50 0 AFAARN CCOC(=O)/C=C(/C)C1CCCC1 308081403 572635879 /nfs/dbraw/zinc/63/58/79/572635879.db2.gz KGAPMPMNQKQWCT-HJWRWDBZSA-N 0 0 182.263 2.686 50 0 AFAARN COC1=N[C@H](C)CC(C)=CC(C)=C1 257345442 572758541 /nfs/dbraw/zinc/75/85/41/572758541.db2.gz FBZDVCCTGBKFOV-SNVBAGLBSA-N 0 0 179.263 2.716 50 0 AFAARN Oc1ccccc1[C@H]1CC1(F)F 117888197 572792995 /nfs/dbraw/zinc/79/29/95/572792995.db2.gz GEOMPSDULYKBIF-SSDOTTSWSA-N 0 0 170.158 2.515 50 0 AFAARN O[C@H](CC1CC1)c1ccccc1 49731694 572805689 /nfs/dbraw/zinc/80/56/89/572805689.db2.gz NTROJXTZMNIZNE-LLVKDONJSA-N 0 0 162.232 2.520 50 0 AFAARN O[C@@H](CC1CC1)c1ccccc1 49731695 572807703 /nfs/dbraw/zinc/80/77/03/572807703.db2.gz NTROJXTZMNIZNE-NSHDSACASA-N 0 0 162.232 2.520 50 0 AFAARN CCCC(=O)c1ccc(O)c(C)c1C 71456756 572821045 /nfs/dbraw/zinc/82/10/45/572821045.db2.gz QAYJQHFVNYAJTK-UHFFFAOYSA-N 0 0 192.258 2.992 50 0 AFAARN CCCC(=O)c1cc(C)c(O)c(C)c1 59288831 572968824 /nfs/dbraw/zinc/96/88/24/572968824.db2.gz PESZKJLGWPAJRN-UHFFFAOYSA-N 0 0 192.258 2.992 50 0 AFAARN Cc1ccc(N(C)C(=O)C(C)C)cc1 82367160 573003254 /nfs/dbraw/zinc/00/32/54/573003254.db2.gz GYXHTKZVPMDHQT-UHFFFAOYSA-N 0 0 191.274 2.614 50 0 in-vitro AFAARN O=Cc1cc2cccc(Cl)c2o1 82396256 573026810 /nfs/dbraw/zinc/02/68/10/573026810.db2.gz MQEICYGNSDQCKP-UHFFFAOYSA-N 0 0 180.590 2.899 50 0 AFAARN Cc1cc(C=O)c(Cl)cc1F 87973901 573033763 /nfs/dbraw/zinc/03/37/63/573033763.db2.gz OIKWRVUCXSYMIE-UHFFFAOYSA-N 0 0 172.586 2.600 50 0 AFAARN CSc1ccc(CO)cc1Cl 88046807 573050495 /nfs/dbraw/zinc/05/04/95/573050495.db2.gz SJGDJDPYUCTRRO-UHFFFAOYSA-N 0 0 188.679 2.554 50 0 AFAARN Clc1cccc(OC2CCC2)n1 82460691 573053563 /nfs/dbraw/zinc/05/35/63/573053563.db2.gz AVAWGCJARZESGD-UHFFFAOYSA-N 0 0 183.638 2.666 50 0 AFAARN Cc1cc(C(=O)C(C)C)c(C)cc1O 88120878 573066726 /nfs/dbraw/zinc/06/67/26/573066726.db2.gz PFXULZNZDHCLQG-UHFFFAOYSA-N 0 0 192.258 2.848 50 0 AFAARN CC[C@H](C)c1cc(C=O)ccc1O 88120909 573067461 /nfs/dbraw/zinc/06/74/61/573067461.db2.gz PBPPYZNPSMSITC-QMMMGPOBSA-N 0 0 178.231 2.718 50 0 AFAARN CCCC(=O)c1cc(C)c(O)cc1C 88120879 573067703 /nfs/dbraw/zinc/06/77/03/573067703.db2.gz FZAOSFFSHBBYCE-UHFFFAOYSA-N 0 0 192.258 2.992 50 0 AFAARN CC[C@@H](C)c1cc(C=O)ccc1O 88120908 573068177 /nfs/dbraw/zinc/06/81/77/573068177.db2.gz PBPPYZNPSMSITC-MRVPVSSYSA-N 0 0 178.231 2.718 50 0 AFAARN CCC(=O)c1cc(C)c(O)cc1C 88120880 573068738 /nfs/dbraw/zinc/06/87/38/573068738.db2.gz VRPXTUUKTDSUDI-UHFFFAOYSA-N 0 0 178.231 2.602 50 0 AFAARN Cc1cc(C(=O)C(C)C)cc(C)c1O 88120957 573069390 /nfs/dbraw/zinc/06/93/90/573069390.db2.gz PQLHFMJOCTYBLN-UHFFFAOYSA-N 0 0 192.258 2.848 50 0 AFAARN Cc1cc(C(=O)C2CC2)cc(C)c1O 88120954 573069978 /nfs/dbraw/zinc/06/99/78/573069978.db2.gz LVCQMYYDKWLLOM-UHFFFAOYSA-N 0 0 190.242 2.602 50 0 AFAARN Cc1cc(C(=O)C2CC2)c(C)cc1O 88120875 573071079 /nfs/dbraw/zinc/07/10/79/573071079.db2.gz HGGKRSCLTNVKLK-UHFFFAOYSA-N 0 0 190.242 2.602 50 0 AFAARN Cc1c(O)ccc(C(=O)C(C)C)c1C 88120948 573071208 /nfs/dbraw/zinc/07/12/08/573071208.db2.gz HIVUGKSZQJCJGW-UHFFFAOYSA-N 0 0 192.258 2.848 50 0 AFAARN CCC(=O)c1cc(C)c(O)c(C)c1C 88120894 573071755 /nfs/dbraw/zinc/07/17/55/573071755.db2.gz NXJMDAWCEHRUJX-UHFFFAOYSA-N 0 0 192.258 2.910 50 0 AFAARN Cc1cc(O)cc(C)c1C(=O)C(C)C 88120883 573071832 /nfs/dbraw/zinc/07/18/32/573071832.db2.gz YODGNSQPIJGHBD-UHFFFAOYSA-N 0 0 192.258 2.848 50 0 AFAARN CC(C)c1ccc(C=O)c(F)c1 82667918 573151983 /nfs/dbraw/zinc/15/19/83/573151983.db2.gz OMQZKHKKZQNKAH-UHFFFAOYSA-N 0 0 166.195 2.762 50 0 AFAARN CC(C)(C)CC(=O)c1cccnc1 82673618 573155308 /nfs/dbraw/zinc/15/53/08/573155308.db2.gz CAJFVHCPURUCOR-UHFFFAOYSA-N 0 0 177.247 2.701 50 0 AFAARN CC(C)Cc1ccccc1C=O 82667913 573155624 /nfs/dbraw/zinc/15/56/24/573155624.db2.gz PESCNKPSEKLCQO-UHFFFAOYSA-N 0 0 162.232 2.698 50 0 AFAARN CC(C)(C)c1cc(Cl)on1 82703801 573156873 /nfs/dbraw/zinc/15/68/73/573156873.db2.gz NTOFOPKWYDOUEY-UHFFFAOYSA-N 0 0 159.616 2.626 50 0 AFAARN CC[C@H]1Oc2cc(C)cc(C)c2C1=O 82759544 573176444 /nfs/dbraw/zinc/17/64/44/573176444.db2.gz DWURIQHGZTXLPF-SECBINFHSA-N 0 0 190.242 2.657 50 0 AFAARN CCc1ccc2c(c1)C(=O)[C@H](CC)O2 82759567 573176896 /nfs/dbraw/zinc/17/68/96/573176896.db2.gz UEQPDMOACZOVKZ-JTQLQIEISA-N 0 0 190.242 2.603 50 0 AFAARN CC[C@H]1Oc2ccc(Cl)cc2C1=O 82759537 573176982 /nfs/dbraw/zinc/17/69/82/573176982.db2.gz CQVKEKHEPKVJCP-MRVPVSSYSA-N 0 0 196.633 2.694 50 0 AFAARN CC[C@H]1Oc2c(C)cc(C)cc2C1=O 82759572 573178510 /nfs/dbraw/zinc/17/85/10/573178510.db2.gz XMZJWAQPDPCNJC-SNVBAGLBSA-N 0 0 190.242 2.657 50 0 AFAARN CC[C@H]1Oc2c(C)ccc(C)c2C1=O 82759551 573179623 /nfs/dbraw/zinc/17/96/23/573179623.db2.gz QRMJPDYWQNQZCR-SECBINFHSA-N 0 0 190.242 2.657 50 0 AFAARN COC(=O)c1ccccc1C1CCC1 224281460 573540693 /nfs/dbraw/zinc/54/06/93/573540693.db2.gz HQNPFYICYGCALJ-UHFFFAOYSA-N 0 0 190.242 2.741 50 0 AFAARN Cc1sc(-c2ccccc2)nc1N 75404498 573558087 /nfs/dbraw/zinc/55/80/87/573558087.db2.gz UQIAOVKWMZYMQM-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 AFAARN CC(C)c1ccnc(C(C)C)c1N 144487803 573591023 /nfs/dbraw/zinc/59/10/23/573591023.db2.gz UHPZLGUFXBSUFR-UHFFFAOYSA-N 0 0 178.279 2.911 50 0 AFAARN CC(C)Oc1cccc(Cl)c1N 96379072 573615307 /nfs/dbraw/zinc/61/53/07/573615307.db2.gz HJPQRNDGMSVVRF-UHFFFAOYSA-N 0 0 185.654 2.709 50 0 AFAARN CC1(C)CCc2cc(C=O)ccc21 75564749 573619716 /nfs/dbraw/zinc/61/97/16/573619716.db2.gz HZDXYCHIJMRKPB-UHFFFAOYSA-N 0 0 174.243 2.723 50 0 AFAARN Nc1nc(C2CCCCCC2)ns1 83779099 573631280 /nfs/dbraw/zinc/63/12/80/573631280.db2.gz JCJRLASPUAFMLG-UHFFFAOYSA-N 0 0 197.307 2.558 50 0 AFAARN CCCC(=O)C1=C(O)CC[C@H](CC)C1 43651603 573634168 /nfs/dbraw/zinc/63/41/68/573634168.db2.gz QSWURCLHZPKNOK-VHSXEESVSA-N 0 0 196.290 2.751 50 0 AFAARN CCCC(=O)C1=C(O)CCCCC1 43651218 573633035 /nfs/dbraw/zinc/63/30/35/573633035.db2.gz AIJVRUSZADVTRP-VIFPVBQESA-N 0 0 182.263 2.505 50 0 AFAARN CC(C)(C)C(=O)C1=C(O)CCCCC1 43651197 573633809 /nfs/dbraw/zinc/63/38/09/573633809.db2.gz LRMZIYCTHBMFID-SECBINFHSA-N 0 0 196.290 2.751 50 0 AFAARN CCCC(=O)C1=C(O)CC[C@H](CC)C1 43651601 573634027 /nfs/dbraw/zinc/63/40/27/573634027.db2.gz QSWURCLHZPKNOK-UWVGGRQHSA-N 0 0 196.290 2.751 50 0 AFAARN C[C@@H]1CCC(O)=C(C(=O)C(C)(C)C)C1 43651415 573634037 /nfs/dbraw/zinc/63/40/37/573634037.db2.gz TXBOVKTZHPQCOK-RKDXNWHRSA-N 0 0 196.290 2.607 50 0 AFAARN C[C@@H]1CCC(O)=C(C(=O)C(C)(C)C)C1 43651417 573634052 /nfs/dbraw/zinc/63/40/52/573634052.db2.gz TXBOVKTZHPQCOK-BDAKNGLRSA-N 0 0 196.290 2.607 50 0 AFAARN CCC[C@H]1CCC(O)=C(C(=O)CC)C1 43651630 573634229 /nfs/dbraw/zinc/63/42/29/573634229.db2.gz HRRRIKUQSBPCFW-VHSXEESVSA-N 0 0 196.290 2.751 50 0 AFAARN CCCCC(=O)c1cc(N)ccc1F 308657149 573650193 /nfs/dbraw/zinc/65/01/93/573650193.db2.gz NYRWWPMBZBVVPA-UHFFFAOYSA-N 0 0 195.237 2.781 50 0 AFAARN Nc1ccccc1C(=O)CC1CCC1 83840255 573675412 /nfs/dbraw/zinc/67/54/12/573675412.db2.gz DTTALDBDDRLUFU-UHFFFAOYSA-N 0 0 189.258 2.642 50 0 AFAARN C[C@@H](c1cccc(N)c1)C(F)(F)F 75839464 573705012 /nfs/dbraw/zinc/70/50/12/573705012.db2.gz GELAXKCHNJCAAL-LURJTMIESA-N 0 0 189.180 2.935 50 0 AFAARN CC(=O)C12CCC(CC1)C2(C)C 238057729 573728716 /nfs/dbraw/zinc/72/87/16/573728716.db2.gz RMUQOFAOACJUPJ-UHFFFAOYSA-N 0 0 166.264 2.792 50 0 AFAARN C[C@H](O)c1ccc(C2CC2)cc1 87012818 573737305 /nfs/dbraw/zinc/73/73/05/573737305.db2.gz LZHKFTHKIYPMTD-QMMMGPOBSA-N 0 0 162.232 2.617 50 0 AFAARN Cc1cc(C(F)(F)F)cc(N)c1F 75926532 573737537 /nfs/dbraw/zinc/73/75/37/573737537.db2.gz AKXPKODZTBOBSN-UHFFFAOYSA-N 0 0 193.143 2.735 50 0 AFAARN CC(C)(C)Oc1ccc2c(c1)NCC2 257875443 573779739 /nfs/dbraw/zinc/77/97/39/573779739.db2.gz ASNQYJCIYZSBBB-UHFFFAOYSA-N 0 0 191.274 2.832 50 0 AFAARN CCC[C@@H]1CCC(O)=C(C(=O)CC)C1 43651628 573854382 /nfs/dbraw/zinc/85/43/82/573854382.db2.gz HRRRIKUQSBPCFW-NXEZZACHSA-N 0 0 196.290 2.751 50 0 AFAARN CCC(=O)[C@@H](C)CC(C)C 76575672 573881764 /nfs/dbraw/zinc/88/17/64/573881764.db2.gz MZTSMUNNNLVGKC-QMMMGPOBSA-N 0 0 142.242 2.648 50 0 AFAARN CCCC(=O)c1cc(CC)ccc1O 41205945 573888100 /nfs/dbraw/zinc/88/81/00/573888100.db2.gz ASWDHVVGVFLYIA-UHFFFAOYSA-N 0 0 192.258 2.937 50 0 AFAARN Cc1csc(-c2ccc(N)nc2)c1 85483675 573905146 /nfs/dbraw/zinc/90/51/46/573905146.db2.gz BFHNYEUQJRPRDV-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 AFAARN CC(C)[C@H](C)Oc1ccccc1N 87467570 573929283 /nfs/dbraw/zinc/92/92/83/573929283.db2.gz WEKOXUPICLKWIT-VIFPVBQESA-N 0 0 179.263 2.692 50 0 AFAARN CC(C)[C@@H](C)Oc1ccccc1N 87467569 573929420 /nfs/dbraw/zinc/92/94/20/573929420.db2.gz WEKOXUPICLKWIT-SECBINFHSA-N 0 0 179.263 2.692 50 0 AFAARN Cc1ccccc1-c1csnn1 104401731 573978961 /nfs/dbraw/zinc/97/89/61/573978961.db2.gz ACYMMEQOQBHCJM-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 AFAARN CCc1ccc2c(c1)C(=O)[C@@H](CC)O2 113208590 574046998 /nfs/dbraw/zinc/04/69/98/574046998.db2.gz UEQPDMOACZOVKZ-SNVBAGLBSA-N 0 0 190.242 2.603 50 0 AFAARN CCC/C=C1/OC(=O)c2ccccc21 1850029 574411550 /nfs/dbraw/zinc/41/15/50/574411550.db2.gz WMBOCUXXNSOQHM-DHZHZOJOSA-N 0 0 188.226 2.998 50 0 endogenous,in-man AFAARN CC(C)CC(=O)OCc1ccccc1 1677791 574411384 /nfs/dbraw/zinc/41/13/84/574411384.db2.gz HVJKZICIMIWFCP-UHFFFAOYSA-N 0 0 192.258 2.776 50 0 endogenous,in-man AFAARN CCCCCC(=O)OCCCC 1672954 574411388 /nfs/dbraw/zinc/41/13/88/574411388.db2.gz RPRPDTXKGSIXMD-UHFFFAOYSA-N 0 0 172.268 2.910 50 0 endogenous,in-man AFAARN CC(C)=CCC[C@H](C)CCOC=O 1677787 574411396 /nfs/dbraw/zinc/41/13/96/574411396.db2.gz DZNVIZQPWLDQHI-NSHDSACASA-N 0 0 184.279 2.932 50 0 endogenous,in-man AFAARN CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 388663 574411002 /nfs/dbraw/zinc/41/10/02/574411002.db2.gz KGEKLUUHTZCSIP-HOSYDEDBSA-N 0 0 196.290 2.764 50 0 endogenous,in-man AFAARN CC(=O)O[C@@H](C)CCc1ccccc1 394812 574411023 /nfs/dbraw/zinc/41/10/23/574411023.db2.gz IVEWTAOGAGBQGG-JTQLQIEISA-N 0 0 192.258 2.571 50 0 endogenous,in-man AFAARN CCOC(=O)CCCc1ccccc1 393698 574411027 /nfs/dbraw/zinc/41/10/27/574411027.db2.gz GGFNXKFGVQQNRV-UHFFFAOYSA-N 0 0 192.258 2.572 50 0 endogenous,in-man AFAARN CC(=O)O[C@H](C)CCc1ccccc1 394813 574411034 /nfs/dbraw/zinc/41/10/34/574411034.db2.gz IVEWTAOGAGBQGG-SNVBAGLBSA-N 0 0 192.258 2.571 50 0 endogenous,in-man AFAARN CCOC(=O)CCC1CCCCC1 405277 574411055 /nfs/dbraw/zinc/41/10/55/574411055.db2.gz NRVPMFHPHGBQLP-UHFFFAOYSA-N 0 0 184.279 2.910 50 0 endogenous,in-man AFAARN CC(C)c1ccccc1O 1680692 574411419 /nfs/dbraw/zinc/41/14/19/574411419.db2.gz CRBJBYGJVIBWIY-UHFFFAOYSA-N 0 0 136.194 2.516 50 0 endogenous,in-man AFAARN CCCC(=O)OCCc1ccccc1 1591828 574411266 /nfs/dbraw/zinc/41/12/66/574411266.db2.gz WFNDDSQUKATKNX-UHFFFAOYSA-N 0 0 192.258 2.572 50 0 endogenous,in-man AFAARN CC(C)CC(=O)Cc1ccccc1 1591826 574411282 /nfs/dbraw/zinc/41/12/82/574411282.db2.gz DTYGTEGDVPAKDA-UHFFFAOYSA-N 0 0 176.259 2.844 50 0 endogenous,in-man AFAARN CCCCCOC(=O)CCC 1586317 574411287 /nfs/dbraw/zinc/41/12/87/574411287.db2.gz CFNJLPHOBMVMNS-UHFFFAOYSA-N 0 0 158.241 2.520 50 0 endogenous,in-man AFAARN CCCc1ccc(OC)cc1 1670361 574411357 /nfs/dbraw/zinc/41/13/57/574411357.db2.gz KBHWKXNXTURZCD-UHFFFAOYSA-N 0 0 150.221 2.648 50 0 endogenous,in-man AFAARN CCCCCCC(C)=O 1672808 574411369 /nfs/dbraw/zinc/41/13/69/574411369.db2.gz ZPVFWPFBNIEHGJ-UHFFFAOYSA-N 0 0 128.215 2.546 50 0 endogenous,in-man AFAARN CCCCCC(=O)OCCC 1684719 574411405 /nfs/dbraw/zinc/41/14/05/574411405.db2.gz HTUIWRWYYVBCFT-UHFFFAOYSA-N 0 0 158.241 2.520 50 0 endogenous,in-man AFAARN CCCC(=O)OC1CCCCC1 1684870 574411406 /nfs/dbraw/zinc/41/14/06/574411406.db2.gz VZHUBBUZNIULNM-UHFFFAOYSA-N 0 0 170.252 2.662 50 0 endogenous,in-man AFAARN CC[C@@](C)(O)CCc1ccccc1 1690306 574411411 /nfs/dbraw/zinc/41/14/11/574411411.db2.gz AEJRTNBCFUOSEM-GFCCVEGCSA-N 0 0 178.275 2.780 50 0 endogenous,in-man AFAARN CC(C)CCOC(=O)CC(C)C 1693629 574411447 /nfs/dbraw/zinc/41/14/47/574411447.db2.gz XINCECQTMHSORG-UHFFFAOYSA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN CC[C@@](C)(O)CCCC(C)C 1716732 574411471 /nfs/dbraw/zinc/41/14/71/574411471.db2.gz DLHQZZUEERVIGQ-SNVBAGLBSA-N 0 0 158.285 2.974 50 0 endogenous,in-man AFAARN CC(=O)c1ccc(C)cc1C 1706892 574411473 /nfs/dbraw/zinc/41/14/73/574411473.db2.gz HSDSKVWQTONQBJ-UHFFFAOYSA-N 0 0 148.205 2.506 50 0 endogenous,in-man AFAARN CC(C)CC(=O)OC1CCCCC1 1729185 574411475 /nfs/dbraw/zinc/41/14/75/574411475.db2.gz SQPOKBBCNZIWFI-UHFFFAOYSA-N 0 0 184.279 2.908 50 0 endogenous,in-man AFAARN CC(C)C[C@@H](O)Cc1ccccc1 1849803 574411499 /nfs/dbraw/zinc/41/14/99/574411499.db2.gz IUADYGVMSDKSMB-GFCCVEGCSA-N 0 0 178.275 2.636 50 0 endogenous,in-man AFAARN CC(C)C[C@H](O)Cc1ccccc1 1849801 574411515 /nfs/dbraw/zinc/41/15/15/574411515.db2.gz IUADYGVMSDKSMB-LBPRGKRZSA-N 0 0 178.275 2.636 50 0 endogenous,in-man AFAARN CCCCCCC(=O)OCCC 1848538 574411521 /nfs/dbraw/zinc/41/15/21/574411521.db2.gz UWZVPQKWYFZLLW-UHFFFAOYSA-N 0 0 172.268 2.910 50 0 endogenous,in-man AFAARN CCC/C=C/CCC(=O)OCC 1850534 574411574 /nfs/dbraw/zinc/41/15/74/574411574.db2.gz WRUZCQAJIHSQPL-VOTSOKGWSA-N 0 0 170.252 2.686 50 0 endogenous,in-man AFAARN CC[C@](C)(O)CCc1ccccc1 1850730 574411593 /nfs/dbraw/zinc/41/15/93/574411593.db2.gz AEJRTNBCFUOSEM-LBPRGKRZSA-N 0 0 178.275 2.780 50 0 endogenous,in-man AFAARN CCCCCCC(OC)OC 1850763 574411596 /nfs/dbraw/zinc/41/15/96/574411596.db2.gz BBMCNYFBAIUERL-UHFFFAOYSA-N 0 0 160.257 2.576 50 0 endogenous,in-man AFAARN CCCCOC(=O)CCCC 1850963 574411606 /nfs/dbraw/zinc/41/16/06/574411606.db2.gz OKJADYKTJJGKDX-UHFFFAOYSA-N 0 0 158.241 2.520 50 0 endogenous,in-man AFAARN CCCCCCC(=O)CC 1850920 574411628 /nfs/dbraw/zinc/41/16/28/574411628.db2.gz IYTXKIXETAELAV-UHFFFAOYSA-N 0 0 142.242 2.936 50 0 endogenous,in-man AFAARN CCCCCOC(=O)c1ccco1 1997121 574411664 /nfs/dbraw/zinc/41/16/64/574411664.db2.gz BGJZMKPSRLHMME-UHFFFAOYSA-N 0 0 182.219 2.627 50 0 endogenous,in-man AFAARN CCCC(=O)O[C@@H](C)CCC 2001177 574411676 /nfs/dbraw/zinc/41/16/76/574411676.db2.gz DJOCFLQKCMWABC-QMMMGPOBSA-N 0 0 158.241 2.518 50 0 endogenous,in-man AFAARN CCCC(=O)O[C@H](C)CCC 2001176 574411680 /nfs/dbraw/zinc/41/16/80/574411680.db2.gz DJOCFLQKCMWABC-MRVPVSSYSA-N 0 0 158.241 2.518 50 0 endogenous,in-man AFAARN CC(C)=C[C@@H]1C[C@@H](C)CCO1 2018445 574411691 /nfs/dbraw/zinc/41/16/91/574411691.db2.gz CZCBTSFUTPZVKJ-VHSXEESVSA-N 0 0 154.253 2.768 50 0 endogenous,in-man AFAARN CC(C)=C[C@@H]1C[C@H](C)CCO1 2018446 574411696 /nfs/dbraw/zinc/41/16/96/574411696.db2.gz CZCBTSFUTPZVKJ-NXEZZACHSA-N 0 0 154.253 2.768 50 0 endogenous,in-man AFAARN CC(=O)OCCC1CCCCC1 2016091 574411701 /nfs/dbraw/zinc/41/17/01/574411701.db2.gz NOTFZGFABLVTIG-UHFFFAOYSA-N 0 0 170.252 2.520 50 0 endogenous,in-man AFAARN CC[C@H](C)C(=O)OC[C@H](C)CC 2036135 574411723 /nfs/dbraw/zinc/41/17/23/574411723.db2.gz PVYFCGRBIREQLL-BDAKNGLRSA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN CC1=CC[C@@H](C(C)(C)OC=O)CC1 2038847 574411738 /nfs/dbraw/zinc/41/17/38/574411738.db2.gz IPYLQIQMGUZFCK-SNVBAGLBSA-N 0 0 182.263 2.684 50 0 endogenous,in-man AFAARN CC1=CC[C@H](C(C)(C)OC=O)CC1 2038848 574411753 /nfs/dbraw/zinc/41/17/53/574411753.db2.gz IPYLQIQMGUZFCK-JTQLQIEISA-N 0 0 182.263 2.684 50 0 endogenous,in-man AFAARN CCCCCC(=O)OC(C)C 2038706 574411754 /nfs/dbraw/zinc/41/17/54/574411754.db2.gz JSHDAORXSNJOBA-UHFFFAOYSA-N 0 0 158.241 2.518 50 0 endogenous,in-man AFAARN CC[C@@H](C)COC(=O)[C@H](C)CC 2038279 574411755 /nfs/dbraw/zinc/41/17/55/574411755.db2.gz PVYFCGRBIREQLL-RKDXNWHRSA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN CC[C@H](C)COC(=O)[C@H](C)CC 2038280 574411756 /nfs/dbraw/zinc/41/17/56/574411756.db2.gz PVYFCGRBIREQLL-DTWKUNHWSA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN CC[C@H](C)COC(=O)[C@@H](C)CC 2038278 574411760 /nfs/dbraw/zinc/41/17/60/574411760.db2.gz PVYFCGRBIREQLL-IUCAKERBSA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN CC(C)=CCC[C@@H](C)CCOC=O 2041121 574411779 /nfs/dbraw/zinc/41/17/79/574411779.db2.gz DZNVIZQPWLDQHI-LLVKDONJSA-N 0 0 184.279 2.932 50 0 endogenous,in-man AFAARN CCCCCC(=O)OCC(C)C 2041122 574411799 /nfs/dbraw/zinc/41/17/99/574411799.db2.gz UXUPPWPIGVTVQI-UHFFFAOYSA-N 0 0 172.268 2.766 50 0 endogenous,in-man AFAARN CC[C@](C)(O)CCCC(C)C 2041265 574411802 /nfs/dbraw/zinc/41/18/02/574411802.db2.gz DLHQZZUEERVIGQ-JTQLQIEISA-N 0 0 158.285 2.974 50 0 endogenous,in-man AFAARN CCC/C=C/COC(=O)CC(C)C 2384560 574411830 /nfs/dbraw/zinc/41/18/30/574411830.db2.gz SAVRWHQEMHIAEB-VOTSOKGWSA-N 0 0 184.279 2.932 50 0 endogenous,in-man AFAARN CCC/C=C/COC(=O)CCC 2384561 574411832 /nfs/dbraw/zinc/41/18/32/574411832.db2.gz PCGACKLJNBBQGM-VOTSOKGWSA-N 0 0 170.252 2.686 50 0 endogenous,in-man AFAARN CCCCC/C=C/C=C/CO 2560466 574411880 /nfs/dbraw/zinc/41/18/80/574411880.db2.gz NUBWFSDCZULDCI-BLHCBFLLSA-N 0 0 154.253 2.671 50 0 endogenous,in-man AFAARN CC(C)=C[C@H]1C[C@H](C)CCO1 4082316 574412152 /nfs/dbraw/zinc/41/21/52/574412152.db2.gz CZCBTSFUTPZVKJ-ZJUUUORDSA-N 0 0 154.253 2.768 50 0 endogenous,in-man AFAARN CC(C)=C[C@H]1C[C@@H](C)CCO1 4082318 574412168 /nfs/dbraw/zinc/41/21/68/574412168.db2.gz CZCBTSFUTPZVKJ-UWVGGRQHSA-N 0 0 154.253 2.768 50 0 endogenous,in-man AFAARN Oc1cccc2ccccc12 4292977 574412263 /nfs/dbraw/zinc/41/22/63/574412263.db2.gz KJCVRFUGPWSIIH-UHFFFAOYSA-N 0 0 144.173 2.545 50 0 endogenous,in-man AFAARN CC/C=C\CCCCCO 5227023 574412458 /nfs/dbraw/zinc/41/24/58/574412458.db2.gz XJHRZBIBSSVCEL-ARJAWSKDSA-N 0 0 142.242 2.505 50 0 endogenous,in-man AFAARN CC/C=C\CCOC(=O)CC(C)C 12153709 574412987 /nfs/dbraw/zinc/41/29/87/574412987.db2.gz AIQLNKITFBJPFO-WAYWQWQTSA-N 0 0 184.279 2.932 50 0 endogenous,in-man AFAARN C/C=C\C(=O)OCCCCCC 13380324 574413227 /nfs/dbraw/zinc/41/32/27/574413227.db2.gz MZNHUHNWGVUEAT-YWEYNIOJSA-N 0 0 170.252 2.686 50 0 endogenous,in-man AFAARN CC/C=C\CCOC(=O)[C@H](C)CC 14438711 574413377 /nfs/dbraw/zinc/41/33/77/574413377.db2.gz JKKGTSUICJWEKB-JYESYGNLSA-N 0 0 184.279 2.932 50 0 endogenous,in-man AFAARN CC/C=C\CCOC(=O)[C@@H](C)CC 14438709 574413384 /nfs/dbraw/zinc/41/33/84/574413384.db2.gz JKKGTSUICJWEKB-GFVADAIESA-N 0 0 184.279 2.932 50 0 endogenous,in-man AFAARN CC/C=C\CCOC(=O)CCC 14438707 574413385 /nfs/dbraw/zinc/41/33/85/574413385.db2.gz ZCHOPXVYTWUHDS-WAYWQWQTSA-N 0 0 170.252 2.686 50 0 endogenous,in-man AFAARN CC[C@H](C)C(=O)OCCC(C)C 14590586 574413536 /nfs/dbraw/zinc/41/35/36/574413536.db2.gz VGIRHYHLQKDEPP-VIFPVBQESA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN CC[C@@H](C)C(=O)OCCC(C)C 14590585 574413550 /nfs/dbraw/zinc/41/35/50/574413550.db2.gz VGIRHYHLQKDEPP-SECBINFHSA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN Cc1cccc(NC(=O)C2CCC2)c1 362642 486707857 /nfs/dbraw/zinc/70/78/57/486707857.db2.gz FAZSASKSCDHQIE-UHFFFAOYSA-N 0 0 189.258 2.734 50 0 AFAARN CCCCc1nc2cc(N)ccc2o1 3884306 486709012 /nfs/dbraw/zinc/70/90/12/486709012.db2.gz GNCQBYWFIUBHEZ-UHFFFAOYSA-N 0 0 190.246 2.753 50 0 AFAARN CCCCc1nc2ccc(N)cc2o1 3884307 486709056 /nfs/dbraw/zinc/70/90/56/486709056.db2.gz LXMNTBLNJHTWBN-UHFFFAOYSA-N 0 0 190.246 2.753 50 0 AFAARN CC[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C 5715289 486709560 /nfs/dbraw/zinc/70/95/60/486709560.db2.gz DWSJULWGCHKIGA-GARJFASQSA-N 0 0 197.322 2.727 50 0 AFAARN CC[C@H](C)C(=O)N[C@H]1CCCC[C@@H]1C 5715294 486709797 /nfs/dbraw/zinc/70/97/97/486709797.db2.gz DWSJULWGCHKIGA-DCAQKATOSA-N 0 0 197.322 2.727 50 0 AFAARN CC(C)c1ccc(NCCCO)cc1 41571796 486724368 /nfs/dbraw/zinc/72/43/68/486724368.db2.gz OXROEDGSRNKTDG-UHFFFAOYSA-N 0 0 193.290 2.604 50 0 AFAARN O=C1CN=C(c2ccccc2)S1 44119586 486728628 /nfs/dbraw/zinc/72/86/28/486728628.db2.gz VBEWIUCHJAKFNT-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 AFAARN Cc1noc(-c2cccc3[nH]ccc23)n1 45894841 486730807 /nfs/dbraw/zinc/73/08/07/486730807.db2.gz LVHZBXWZAMXNPW-UHFFFAOYSA-N 0 0 199.213 2.526 50 0 AFAARN Cc1noc(-c2ccc3cc[nH]c3c2)n1 61957964 486764137 /nfs/dbraw/zinc/76/41/37/486764137.db2.gz WLUZSHRIDNWJMS-UHFFFAOYSA-N 0 0 199.213 2.526 50 0 AFAARN OCc1cc2c(F)cccc2s1 63110881 486769807 /nfs/dbraw/zinc/76/98/07/486769807.db2.gz VRHVHHZXYVVURV-UHFFFAOYSA-N 0 0 182.219 2.533 50 0 AFAARN Cc1cc(Cl)nc(C2CCC2)n1 83120201 486831695 /nfs/dbraw/zinc/83/16/95/486831695.db2.gz GSWYMTJPWZRJMU-UHFFFAOYSA-N 0 0 182.654 2.706 50 0 AFAARN CC(=O)C(C(C)C)C(C)C 86356558 486877719 /nfs/dbraw/zinc/87/77/19/486877719.db2.gz YLJJHNOCQAERGL-UHFFFAOYSA-N 0 0 142.242 2.504 50 0 AFAARN Clc1ccc2c(c1)CC=C2 117458927 486927680 /nfs/dbraw/zinc/92/76/80/486927680.db2.gz XDBIANUEJXHUHN-UHFFFAOYSA-N 0 0 150.608 2.909 50 0 AFAARN Fc1cc(F)c2[nH]ccc2c1F 147522085 486955654 /nfs/dbraw/zinc/95/56/54/486955654.db2.gz FOXAGBANGCULNS-UHFFFAOYSA-N 0 0 171.121 2.585 50 0 AFAARN Fc1cc2cc[nH]c2c(F)c1F 147675737 486955726 /nfs/dbraw/zinc/95/57/26/486955726.db2.gz QSMSVCBDSJEBFM-UHFFFAOYSA-N 0 0 171.121 2.585 50 0 AFAARN Cc1ccc(C=O)c(C(F)(F)F)c1 198855835 487014373 /nfs/dbraw/zinc/01/43/73/487014373.db2.gz RQGFDHVQVPULNA-UHFFFAOYSA-N 0 0 188.148 2.826 50 0 AFAARN S=c1nc2[nH]cc(Cl)cc-2o1 213261901 487023623 /nfs/dbraw/zinc/02/36/23/487023623.db2.gz YTSZWKXZRUSNDE-UHFFFAOYSA-N 0 0 186.623 2.539 50 0 AFAARN Fc1ccccc1C[N@H+]1CC=CCC1 665887152 487316081 /nfs/dbraw/zinc/31/60/81/487316081.db2.gz ASNUCBSEHWTOBO-UHFFFAOYSA-N 0 0 191.249 2.588 50 0 AFAARN C[C@@]1(c2ccc(N)cc2)CC1(F)F 140758729 582485047 /nfs/dbraw/zinc/48/50/47/582485047.db2.gz LMBZXKLSBLPQIF-VIFPVBQESA-N 0 0 183.201 2.566 50 0 AFAARN Oc1cccc(-c2cccnc2)c1F 47213558 582491326 /nfs/dbraw/zinc/49/13/26/582491326.db2.gz PGFSMMYPQXNKRY-UHFFFAOYSA-N 0 0 189.189 2.593 50 0 AFAARN c1ccc(Cc2cc[nH]c2)cc1 2525530 582501139 /nfs/dbraw/zinc/50/11/39/582501139.db2.gz LHHBKYRYNRHXNL-UHFFFAOYSA-N 0 0 157.216 2.606 50 0 AFAARN O=C1CCc2c(Cl)ccc(F)c21 231397642 582523684 /nfs/dbraw/zinc/52/36/84/582523684.db2.gz GOQJQZXYADJAQA-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 AFAARN O[C@H](CC1CC1)c1ccnc(Cl)c1 87545571 582539775 /nfs/dbraw/zinc/53/97/75/582539775.db2.gz UABUIJCWLMKAEE-SECBINFHSA-N 0 0 197.665 2.569 50 0 AFAARN O[C@@H](CC1CC1)c1ccnc(Cl)c1 87545573 582540006 /nfs/dbraw/zinc/54/00/06/582540006.db2.gz UABUIJCWLMKAEE-VIFPVBQESA-N 0 0 197.665 2.569 50 0 AFAARN Cc1ccc(F)cc1-c1cc[nH]n1 224953117 582668447 /nfs/dbraw/zinc/66/84/47/582668447.db2.gz UEOIARPZZFFNTF-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN CC(C)CC(=O)N1CCCCCCC1 20495786 582704112 /nfs/dbraw/zinc/70/41/12/582704112.db2.gz GAZMBIMOLCRNGB-UHFFFAOYSA-N 0 0 197.322 2.825 50 0 AFAARN CCc1c[nH]c2nccc(Cl)c12 203697962 582708486 /nfs/dbraw/zinc/70/84/86/582708486.db2.gz YMTVKRAEELHBIO-UHFFFAOYSA-N 0 0 180.638 2.779 50 0 AFAARN O=C1CCCCc2ccccc2C1 196102359 582713955 /nfs/dbraw/zinc/71/39/55/582713955.db2.gz YWKDMMYOYNTWNY-UHFFFAOYSA-N 0 0 174.243 2.525 50 0 AFAARN CC1(C)CCC(=O)Cc2ccccc21 757175676 582949311 /nfs/dbraw/zinc/94/93/11/582949311.db2.gz UZDCVIPMRVHOPL-UHFFFAOYSA-N 0 0 188.270 2.870 50 0 AFAARN COC(=O)C=C1[C@@H](C)CCC[C@@H]1C 757191940 582949995 /nfs/dbraw/zinc/94/99/95/582949995.db2.gz LEOIBMNJVCCKDT-IUCAKERBSA-N 0 0 182.263 2.542 50 0 AFAARN COC(=O)C=C1[C@@H](C)CCC[C@H]1C 757191938 582950103 /nfs/dbraw/zinc/95/01/03/582950103.db2.gz LEOIBMNJVCCKDT-DTORHVGOSA-N 0 0 182.263 2.542 50 0 AFAARN COC(=O)C=C1[C@H](C)CCC[C@H]1C 757191941 582950281 /nfs/dbraw/zinc/95/02/81/582950281.db2.gz LEOIBMNJVCCKDT-RKDXNWHRSA-N 0 0 182.263 2.542 50 0 AFAARN COC(=O)c1ccccc1CC(C)C 117117531 583282402 /nfs/dbraw/zinc/28/24/02/583282402.db2.gz NEHLORVMFJDZQF-UHFFFAOYSA-N 0 0 192.258 2.672 50 0 AFAARN C=CC(=O)Nc1ccc2occc2c1 863970589 583314346 /nfs/dbraw/zinc/31/43/46/583314346.db2.gz NGFDZZDEFIQFSE-UHFFFAOYSA-N 0 0 187.198 2.557 50 0 AFAARN Cc1ccc(N)c(OCC(C)C)c1 19433727 583362507 /nfs/dbraw/zinc/36/25/07/583362507.db2.gz WHLGFFSPQBDKQO-UHFFFAOYSA-N 0 0 179.263 2.612 50 0 AFAARN CCCC1(CCC)CCCN1C(C)=O 872632525 583369237 /nfs/dbraw/zinc/36/92/37/583369237.db2.gz WOTHQMBWDGJWQV-UHFFFAOYSA-N 0 0 197.322 2.968 50 0 AFAARN CC(C)COc1cccc(Cl)c1N 132681354 583468029 /nfs/dbraw/zinc/46/80/29/583468029.db2.gz MHOFZOVUMIPYAE-UHFFFAOYSA-N 0 0 199.681 2.957 50 0 AFAARN CC[C@@H](C)Oc1c(N)cccc1F 132647812 583468124 /nfs/dbraw/zinc/46/81/24/583468124.db2.gz UWENSUIMDXZORE-SSDOTTSWSA-N 0 0 183.226 2.585 50 0 AFAARN CC[C@H](C)Oc1c(N)cccc1F 132647979 583468186 /nfs/dbraw/zinc/46/81/86/583468186.db2.gz UWENSUIMDXZORE-ZETCQYMHSA-N 0 0 183.226 2.585 50 0 AFAARN CC[C@H](C)NC(=O)c1ccccc1C 395813 583469301 /nfs/dbraw/zinc/46/93/01/583469301.db2.gz JWFUNROPKOHIKJ-JTQLQIEISA-N 0 0 191.274 2.523 50 0 AFAARN CCC1CCC(=CC(=O)OC)CC1 133855789 583473449 /nfs/dbraw/zinc/47/34/49/583473449.db2.gz NIIGASPMBLVIOP-UHFFFAOYSA-N 0 0 182.263 2.686 50 0 AFAARN COC(=O)C=C1CCC(C(C)C)CC1 133875474 583473591 /nfs/dbraw/zinc/47/35/91/583473591.db2.gz OEWUDSQDVPURMH-UHFFFAOYSA-N 0 0 196.290 2.932 50 0 AFAARN CCCCC/C(C)=C/C(=O)OC 133834774 583473854 /nfs/dbraw/zinc/47/38/54/583473854.db2.gz RNZCYKUDIMXQCI-CMDGGOBGSA-N 0 0 170.252 2.686 50 0 AFAARN C[C@H]1CCC(=O)Cc2ccccc21 222239701 583507399 /nfs/dbraw/zinc/50/73/99/583507399.db2.gz CJNRGPRRTUIXJT-VIFPVBQESA-N 0 0 174.243 2.696 50 0 AFAARN CCO[C@](F)(C(F)F)C(F)(F)F 71617246 490020411 /nfs/dbraw/zinc/02/04/11/490020411.db2.gz VXHQEVWYYPYALS-SCSAIBSYSA-N 0 0 196.090 2.516 50 0 AFAARN CN(C)C(=S)c1ccccc1Cl 205322909 490065440 /nfs/dbraw/zinc/06/54/40/490065440.db2.gz XUTIKUHCTICOAU-UHFFFAOYSA-N 0 0 199.706 2.577 50 0 AFAARN C[C@H]1C[C@H]1Nc1ccccc1 220072785 490074239 /nfs/dbraw/zinc/07/42/39/490074239.db2.gz MIKDMZYQUWDYKN-WCBMZHEXSA-N 0 0 147.221 2.507 50 0 in-vitro AFAARN C[C@@H]1C[C@H]1Nc1ccccc1 220072705 490074293 /nfs/dbraw/zinc/07/42/93/490074293.db2.gz MIKDMZYQUWDYKN-PSASIEDQSA-N 0 0 147.221 2.507 50 0 in-vitro AFAARN C=CC1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 230118902 490084561 /nfs/dbraw/zinc/08/45/61/490084561.db2.gz QRRSVXFRVNKQIF-NOOOWODRSA-N 0 0 156.228 2.717 50 0 AFAARN CC1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32 230116058 490084583 /nfs/dbraw/zinc/08/45/83/490084583.db2.gz NCKSEMZAJDGZDW-VPOLOUISSA-N 0 0 144.217 2.551 50 0 AFAARN CC(C)CCOc1ccc(C=O)cc1 1695468 491020884 /nfs/dbraw/zinc/02/08/84/491020884.db2.gz WWBHAIFPHGGVCW-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 in-vitro AFAARN CC(C)CCOc1ccccc1C=O 1695465 491020887 /nfs/dbraw/zinc/02/08/87/491020887.db2.gz YWRAJEBRXBINMA-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 in-vitro AFAARN CCCCCOc1ccc(CO)cc1 1695476 491020899 /nfs/dbraw/zinc/02/08/99/491020899.db2.gz QWOAHKAAZZLJFF-UHFFFAOYSA-N 0 0 194.274 2.748 50 0 AFAARN CC(C)(C)OCc1ccccc1N 20507450 491021024 /nfs/dbraw/zinc/02/10/24/491021024.db2.gz IGJIETRWZSZJQU-UHFFFAOYSA-N 0 0 179.263 2.584 50 0 AFAARN CC(=O)c1csc(C(F)(F)F)c1 83279338 491024031 /nfs/dbraw/zinc/02/40/31/491024031.db2.gz DTIGUKKDXUQGRQ-UHFFFAOYSA-N 0 0 194.177 2.970 50 0 AFAARN OCc1ccc(F)c(Cl)c1Cl 263625164 491045899 /nfs/dbraw/zinc/04/58/99/491045899.db2.gz XHNOBEJVPYAKAE-UHFFFAOYSA-N 0 0 195.020 2.625 50 0 AFAARN OCc1cc(F)cc(Cl)c1Cl 263624899 491045905 /nfs/dbraw/zinc/04/59/05/491045905.db2.gz UZXPPVJIJZUVPC-UHFFFAOYSA-N 0 0 195.020 2.625 50 0 AFAARN CC(C)c1ccc(C(C)C)nn1 15781464 1188766542 /nfs/dbraw/zinc/76/65/42/1188766542.db2.gz SEFCUKUVDJLESV-UHFFFAOYSA-N 0 0 164.252 2.723 50 0 AFAARN CC(C)c1ccccc1O[C@H](C)CO 41206776 1188767661 /nfs/dbraw/zinc/76/76/61/1188767661.db2.gz APKWGZHYQOFVOB-SNVBAGLBSA-N 0 0 194.274 2.570 50 0 AFAARN CC(C)c1ccccc1O[C@@H](C)CO 41206775 1188767672 /nfs/dbraw/zinc/76/76/72/1188767672.db2.gz APKWGZHYQOFVOB-JTQLQIEISA-N 0 0 194.274 2.570 50 0 AFAARN C[Si](C)(C)C1CCC(=O)CC1 169814325 1188782236 /nfs/dbraw/zinc/78/22/36/1188782236.db2.gz HBLRCPXWWKKKMN-UHFFFAOYSA-N 0 0 170.328 2.838 50 0 AFAARN CCCC1(C)Oc2ccccc2O1 4956405 697617970 /nfs/dbraw/zinc/61/79/70/697617970.db2.gz SCQGDCBYHMSXAH-UHFFFAOYSA-N 0 0 178.231 2.974 50 0 AFAARN CCCCCOC(=O)C1CCCC1 32137040 697619197 /nfs/dbraw/zinc/61/91/97/697619197.db2.gz OVHKZXDPFJEQTE-UHFFFAOYSA-N 0 0 184.279 2.910 50 0 AFAARN CCOc1nsc2ccccc12 32191207 697619380 /nfs/dbraw/zinc/61/93/80/697619380.db2.gz WELJACUPHOSDSL-UHFFFAOYSA-N 0 0 179.244 2.695 50 0 AFAARN C(#C[C@@H]1O[C@H]1c1ccccc1)C1CC1 32224438 697619470 /nfs/dbraw/zinc/61/94/70/697619470.db2.gz FLOWRBKNMRHFGC-STQMWFEESA-N 0 0 184.238 2.540 50 0 AFAARN C(#C[C@H]1O[C@H]1c1ccccc1)C1CC1 32224439 697619638 /nfs/dbraw/zinc/61/96/38/697619638.db2.gz FLOWRBKNMRHFGC-OLZOCXBDSA-N 0 0 184.238 2.540 50 0 AFAARN C(#C[C@H]1O[C@@H]1c1ccccc1)C1CC1 32224437 697619674 /nfs/dbraw/zinc/61/96/74/697619674.db2.gz FLOWRBKNMRHFGC-CHWSQXEVSA-N 0 0 184.238 2.540 50 0 AFAARN C(#C[C@@H]1O[C@@H]1c1ccccc1)C1CC1 32224436 697619716 /nfs/dbraw/zinc/61/97/16/697619716.db2.gz FLOWRBKNMRHFGC-QWHCGFSZSA-N 0 0 184.238 2.540 50 0 AFAARN CCOC(=O)C=C1[C@@H](C)CCC[C@H]1C 34541286 697619863 /nfs/dbraw/zinc/61/98/63/697619863.db2.gz NIMDLGNPCPNHAO-AOOOYVTPSA-N 0 0 196.290 2.932 50 0 AFAARN CCOC(=O)C=C1[C@@H](C)CCC[C@@H]1C 34541288 697620005 /nfs/dbraw/zinc/62/00/05/697620005.db2.gz NIMDLGNPCPNHAO-UWVGGRQHSA-N 0 0 196.290 2.932 50 0 AFAARN CCOC(=O)C=C1[C@H](C)CCC[C@H]1C 34541290 697620088 /nfs/dbraw/zinc/62/00/88/697620088.db2.gz NIMDLGNPCPNHAO-NXEZZACHSA-N 0 0 196.290 2.932 50 0 AFAARN CCC(CC)Oc1cccc(N)c1 83825300 697627489 /nfs/dbraw/zinc/62/74/89/697627489.db2.gz CTVFZKRSQYSPRP-UHFFFAOYSA-N 0 0 179.263 2.836 50 0 AFAARN CCN1CCCc2cc(F)ccc21 144095023 697650855 /nfs/dbraw/zinc/65/08/55/697650855.db2.gz XQSXTMUEVFFMQJ-UHFFFAOYSA-N 0 0 179.238 2.598 50 0 AFAARN C[Si](C)(C)C1=CCCC1 169827517 697678758 /nfs/dbraw/zinc/67/87/58/697678758.db2.gz NCRSFPYUKGCMLQ-UHFFFAOYSA-N 0 0 140.302 2.974 50 0 AFAARN Cc1ccccc1[Si](C)(C)C 169818710 697678763 /nfs/dbraw/zinc/67/87/63/697678763.db2.gz CSXYTJWMWQVUIE-UHFFFAOYSA-N 0 0 164.324 2.540 50 0 AFAARN C[C@@H]1CCC(=O)Cc2ccccc21 222239654 697686694 /nfs/dbraw/zinc/68/66/94/697686694.db2.gz CJNRGPRRTUIXJT-SECBINFHSA-N 0 0 174.243 2.696 50 0 AFAARN O=C1CCC2(CC2)c2ccccc21 238583952 697708930 /nfs/dbraw/zinc/70/89/30/697708930.db2.gz PWXZLGVZNJPXIV-UHFFFAOYSA-N 0 0 172.227 2.695 50 0 AFAARN CCc1nc2ccccc2cc1O 307682482 697749106 /nfs/dbraw/zinc/74/91/06/697749106.db2.gz FFYPMQJLUBZFIC-UHFFFAOYSA-N 0 0 173.215 2.503 50 0 AFAARN Cc1ccc(-c2csnn2)cc1C 952963447 698189528 /nfs/dbraw/zinc/18/95/28/698189528.db2.gz SOPFMLSHLBCSPA-UHFFFAOYSA-N 0 0 190.271 2.822 50 0 AFAARN O=Cc1c[nH]c2c(F)c(Cl)ccc12 147303844 325624563 /nfs/dbraw/zinc/62/45/63/325624563.db2.gz HVUDTQDOEZEEQL-UHFFFAOYSA-N 0 0 197.596 2.773 50 0 AFAARN Fc1cccc(N2CCCCC2)c1 82712994 132177548 /nfs/dbraw/zinc/17/75/48/132177548.db2.gz BKPSCHXBECTTLS-UHFFFAOYSA-N 0 0 179.238 2.816 50 0 AFAARN C1=C[C@H]2CC[C@@H]1N(c1ccccc1)O2 384067 132178159 /nfs/dbraw/zinc/17/81/59/132178159.db2.gz SWADYRHRRIXQKS-NEPJUHHUSA-N 0 0 187.242 2.525 50 0 AFAARN C[C@H]1CCCN(c2ccccc2O)C1 164283 132178347 /nfs/dbraw/zinc/17/83/47/132178347.db2.gz JOVKPTWSFHQPKT-JTQLQIEISA-N 0 0 191.274 2.629 50 0 in-vitro AFAARN C[C@@H]1CCCN(c2ccccc2O)C1 164285 132178547 /nfs/dbraw/zinc/17/85/47/132178547.db2.gz JOVKPTWSFHQPKT-SNVBAGLBSA-N 0 0 191.274 2.629 50 0 in-vitro AFAARN CC1CCN(c2ccccc2N)CC1 537724 132179376 /nfs/dbraw/zinc/17/93/76/132179376.db2.gz MOJQNIVEQAVVGV-UHFFFAOYSA-N 0 0 190.290 2.505 50 0 in-vitro AFAARN C[C@@H]1CCCN(c2ccccc2N)C1 819587 132179382 /nfs/dbraw/zinc/17/93/82/132179382.db2.gz ODFNRXOCZNMLRU-SNVBAGLBSA-N 0 0 190.290 2.505 50 0 in-vitro AFAARN C[C@@H]1CCCCN1c1ccccc1N 2538737 132179492 /nfs/dbraw/zinc/17/94/92/132179492.db2.gz OJEQLKXEYHRRDW-SNVBAGLBSA-N 0 0 190.290 2.648 50 0 in-vitro AFAARN C[C@H]1CCCN(c2ccccc2N)C1 819586 132179621 /nfs/dbraw/zinc/17/96/21/132179621.db2.gz ODFNRXOCZNMLRU-JTQLQIEISA-N 0 0 190.290 2.505 50 0 in-vitro AFAARN c1ccc(N2CCCCC2)cc1 1684531 132179642 /nfs/dbraw/zinc/17/96/42/132179642.db2.gz LLSKXGRDUPMXLC-UHFFFAOYSA-N 0 0 161.248 2.677 50 0 AFAARN Cc1ccc(N)cc1N1CCCCC1 4413343 132179996 /nfs/dbraw/zinc/17/99/96/132179996.db2.gz YMIBOSKQMQQTBA-UHFFFAOYSA-N 0 0 190.290 2.568 50 0 AFAARN Cc1c(N)cccc1N1CCCCC1 4245263 132180025 /nfs/dbraw/zinc/18/00/25/132180025.db2.gz WWOCROPCEZGXAL-UHFFFAOYSA-N 0 0 190.290 2.568 50 0 AFAARN Cc1cc(N2CCCCC2)ccc1N 5503940 132181117 /nfs/dbraw/zinc/18/11/17/132181117.db2.gz TWPRYUNMILQJSA-UHFFFAOYSA-N 0 0 190.290 2.568 50 0 in-vitro AFAARN C[C@H]1CCCCN1c1ccccc1N 8702419 132182302 /nfs/dbraw/zinc/18/23/02/132182302.db2.gz OJEQLKXEYHRRDW-JTQLQIEISA-N 0 0 190.290 2.648 50 0 in-vitro AFAARN Cc1ccc(N2CCCCC2)c(N)c1 8702590 132182496 /nfs/dbraw/zinc/18/24/96/132182496.db2.gz SILRIKUXTCVQEC-UHFFFAOYSA-N 0 0 190.290 2.568 50 0 in-vitro AFAARN Clc1ccnc(N2CCCCC2)c1 20358049 132185896 /nfs/dbraw/zinc/18/58/96/132185896.db2.gz KLXFBLZJGSOTJQ-UHFFFAOYSA-N 0 0 196.681 2.725 50 0 in-vitro AFAARN COc1cccc(N2CCCCC2)c1 32231739 132186742 /nfs/dbraw/zinc/18/67/42/132186742.db2.gz GZGYOLIWTUXMAR-UHFFFAOYSA-N 0 0 191.274 2.686 50 0 AFAARN Cc1ccc(N2CCCCC2)cc1N 32008322 132187228 /nfs/dbraw/zinc/18/72/28/132187228.db2.gz FJKVVIALTHZRGM-UHFFFAOYSA-N 0 0 190.290 2.568 50 0 AFAARN CC1CCN(c2cccc(N)c2)CC1 36720255 132188535 /nfs/dbraw/zinc/18/85/35/132188535.db2.gz QAAMISMLVQKYSE-UHFFFAOYSA-N 0 0 190.290 2.505 50 0 in-vitro AFAARN Clc1cccc(N2CCCCC2)n1 42783653 132191482 /nfs/dbraw/zinc/19/14/82/132191482.db2.gz RLCPWOMTHWJBGU-UHFFFAOYSA-N 0 0 196.681 2.725 50 0 AFAARN C[C@H]1CCc2cc(F)ccc2N1 389571 136407276 /nfs/dbraw/zinc/40/72/76/136407276.db2.gz BDCCXYVTXRUGAN-ZETCQYMHSA-N 0 0 165.211 2.572 50 0 in-vitro AFAARN Clc1cccc2ccncc12 16125141 136407660 /nfs/dbraw/zinc/40/76/60/136407660.db2.gz OXAMVYYZTULFIB-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN CCCc1cccc(F)c1 78580427 136409274 /nfs/dbraw/zinc/40/92/74/136409274.db2.gz FBGSJNNMMKJKGE-UHFFFAOYSA-N 0 0 138.185 2.778 50 0 AFAARN CCC(=O)c1ccc(Cl)cc1OC 140325013 136414313 /nfs/dbraw/zinc/41/43/13/136414313.db2.gz PELVKTMDDXVZAT-UHFFFAOYSA-N 0 0 198.649 2.941 50 0 AFAARN CN1Sc2ccccc2S1 140823087 136414324 /nfs/dbraw/zinc/41/43/24/136414324.db2.gz PYQZQXUQIZBMJE-UHFFFAOYSA-N 0 0 169.274 2.646 50 0 AFAARN CCc1ccc(C(C)=O)s1 35867 342924439 /nfs/dbraw/zinc/92/44/39/342924439.db2.gz SWFCEJULEUECKJ-UHFFFAOYSA-N 0 0 154.234 2.513 50 0 in-vitro AFAARN CCc1cccc(C)c1NC(C)=O 60679 342925326 /nfs/dbraw/zinc/92/53/26/342925326.db2.gz OEYCXAGQPZAQQE-UHFFFAOYSA-N 0 0 177.247 2.516 50 0 AFAARN FC(F)(F)c1nc2ccccc2[nH]1 73738 342925873 /nfs/dbraw/zinc/92/58/73/342925873.db2.gz MXFMPTXDHSDMTI-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN Cc1nc(-c2cccnc2)cs1 74822 342925875 /nfs/dbraw/zinc/92/58/75/342925875.db2.gz PVUGYBMZXNBOPD-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 AFAARN O=c1cc(C(F)F)oc2ccccc12 112309 342926735 /nfs/dbraw/zinc/92/67/35/342926735.db2.gz GKIYUOSVTAOJHU-UHFFFAOYSA-N 0 0 196.152 2.731 50 0 AFAARN CC(C)Nc1ncnc2sccc12 115950 342926775 /nfs/dbraw/zinc/92/67/75/342926775.db2.gz FOXXEUOTDZHUHS-UHFFFAOYSA-N 0 0 193.275 2.512 50 0 AFAARN Cc1ccnc(-c2cc(C)ccn2)c1 120136 342927154 /nfs/dbraw/zinc/92/71/54/342927154.db2.gz NBPGPQJFYXNFKN-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 in-vitro AFAARN CC(=O)CSc1ccc(C)cc1 156253 342929041 /nfs/dbraw/zinc/92/90/41/342929041.db2.gz CYDGCRNQPJVYSN-UHFFFAOYSA-N 0 0 180.272 2.676 50 0 in-vitro AFAARN Cc1cc(C)c(N)c(Cl)c1 154647 342929046 /nfs/dbraw/zinc/92/90/46/342929046.db2.gz LKAQFOKMMXWRRQ-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 AFAARN CC/C=C1\OC(=O)c2ccccc21 156636 342929274 /nfs/dbraw/zinc/92/92/74/342929274.db2.gz NGSZDVVHIGAMOJ-YHYXMXQVSA-N 0 0 174.199 2.608 50 0 in-vitro AFAARN CC(=O)CSc1ccc(F)cc1 157348 342929311 /nfs/dbraw/zinc/92/93/11/342929311.db2.gz MKJQBSVPZYELIJ-UHFFFAOYSA-N 0 0 184.235 2.507 50 0 AFAARN Cc1nc2c(C)cccc2c2c1COC2 158981 342929731 /nfs/dbraw/zinc/92/97/31/342929731.db2.gz NOVQTADMBRJFMW-UHFFFAOYSA-N 0 0 199.253 2.882 50 0 AFAARN Cc1nc(C)c(Br)s1 158618 342929737 /nfs/dbraw/zinc/92/97/37/342929737.db2.gz BSFCVAYFJQLZEU-UHFFFAOYSA-N 0 0 192.081 2.522 50 0 in-vitro AFAARN Cc1csc2ncnc(Cl)c12 159994 342929769 /nfs/dbraw/zinc/92/97/69/342929769.db2.gz UAIXPCWTEUFSNI-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN Cc1ccc(-c2ccno2)cc1 158750 342929775 /nfs/dbraw/zinc/92/97/75/342929775.db2.gz BJVLLTZZYAWHGW-UHFFFAOYSA-N 0 0 159.188 2.650 50 0 in-vitro AFAARN Oc1ccc(F)c(C(F)(F)F)c1 164785 342930562 /nfs/dbraw/zinc/93/05/62/342930562.db2.gz DHPCRFYUUWAGAH-UHFFFAOYSA-N 0 0 180.100 2.550 50 0 in-vitro AFAARN O=Cc1ccccc1C(F)(F)F 164879 342930568 /nfs/dbraw/zinc/93/05/68/342930568.db2.gz ZDVRPKUWYQVVDX-UHFFFAOYSA-N 0 0 174.121 2.518 50 0 in-vitro AFAARN Cc1ccc2[nH]c3c(c2c1)CCC3=O 210083 342931710 /nfs/dbraw/zinc/93/17/10/342931710.db2.gz ZMCWEOAISQPYOU-UHFFFAOYSA-N 0 0 185.226 2.605 50 0 biogenic AFAARN Cc1ccc2c(C)cc(C)c(O)c2n1 235898 342932063 /nfs/dbraw/zinc/93/20/63/342932063.db2.gz UPPOGIWKARTVGH-UHFFFAOYSA-N 0 0 187.242 2.866 50 0 AFAARN Cc1cc(Cl)c2cc(O)ccc2n1 254585 342932420 /nfs/dbraw/zinc/93/24/20/342932420.db2.gz FBTAHWNVIFOUPJ-UHFFFAOYSA-N 0 0 193.633 2.902 50 0 AFAARN Cc1nc(C(C)(C)C)cs1 159531 342929792 /nfs/dbraw/zinc/92/97/92/342929792.db2.gz IHLQWPDUYYFCSQ-UHFFFAOYSA-N 0 0 155.266 2.749 50 0 in-vitro AFAARN CC[C@H](C)C(=O)Nc1ccccc1C 365308 342935171 /nfs/dbraw/zinc/93/51/71/342935171.db2.gz GVXMROJPEJNCET-VIFPVBQESA-N 0 0 191.274 2.980 50 0 AFAARN CCCC(=O)Nc1ccccc1F 383467 342935174 /nfs/dbraw/zinc/93/51/74/342935174.db2.gz GVVLLAXPIWLPHM-UHFFFAOYSA-N 0 0 181.210 2.564 50 0 AFAARN CCC(=O)Nc1cccc(SC)c1 365209 342935228 /nfs/dbraw/zinc/93/52/28/342935228.db2.gz LXTGNZPKFXTWKD-UHFFFAOYSA-N 0 0 195.287 2.757 50 0 AFAARN CCCC(=O)Nc1cccc(F)c1 383736 342935529 /nfs/dbraw/zinc/93/55/29/342935529.db2.gz VSIAODOMQWWGIL-UHFFFAOYSA-N 0 0 181.210 2.564 50 0 AFAARN CCCC(=O)OCc1ccccc1 388080 342935624 /nfs/dbraw/zinc/93/56/24/342935624.db2.gz VONGZNXBKCOUHB-UHFFFAOYSA-N 0 0 178.231 2.530 50 0 endogenous,in-man AFAARN CCCC(=O)c1cc(C)ccc1O 389197 342935960 /nfs/dbraw/zinc/93/59/60/342935960.db2.gz HASFZPBOEXCSEC-UHFFFAOYSA-N 0 0 178.231 2.683 50 0 AFAARN Cc1ccc(Nc2cc(C)ncn2)cc1 390261 342936296 /nfs/dbraw/zinc/93/62/96/342936296.db2.gz UOTKJOHTPXGQCE-UHFFFAOYSA-N 0 0 199.257 2.837 50 0 AFAARN CC1(C)COC([C@@H]2CC=CCC2)OC1 391420 342936378 /nfs/dbraw/zinc/93/63/78/342936378.db2.gz IEWLTTPQHZXXHU-SNVBAGLBSA-N 0 0 196.290 2.742 50 0 AFAARN COc1ccccc1C(=O)C(C)C 391553 342936381 /nfs/dbraw/zinc/93/63/81/342936381.db2.gz QPKMJKGNHMQLPA-UHFFFAOYSA-N 0 0 178.231 2.534 50 0 AFAARN COC(=O)c1c(C)c(C)cc(C)c1C 391268 342936403 /nfs/dbraw/zinc/93/64/03/342936403.db2.gz GMSOGDJHFPQOBM-UHFFFAOYSA-N 0 0 192.258 2.707 50 0 AFAARN Cc1c(Cl)cc(N)cc1Cl 393467 342936770 /nfs/dbraw/zinc/93/67/70/342936770.db2.gz GTEUMCIATAHZFK-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 in-vitro AFAARN COc1ccccc1N[C@H](C)C1CC1 393089 342936801 /nfs/dbraw/zinc/93/68/01/342936801.db2.gz YDWHAOOHSWUVPY-SECBINFHSA-N 0 0 191.274 2.906 50 0 AFAARN COc1ccccc1N[C@@H](C)C1CC1 393088 342936840 /nfs/dbraw/zinc/93/68/40/342936840.db2.gz YDWHAOOHSWUVPY-VIFPVBQESA-N 0 0 191.274 2.906 50 0 AFAARN CC(C)OC(=O)Nc1ccc(F)cc1 395214 342937437 /nfs/dbraw/zinc/93/74/37/342937437.db2.gz XTCWVXQYEJCVEN-UHFFFAOYSA-N 0 0 197.209 2.783 50 0 AFAARN Cc1cccc(NC(=O)OC(C)C)c1 395269 342937439 /nfs/dbraw/zinc/93/74/39/342937439.db2.gz DFBONKKNEQNADO-UHFFFAOYSA-N 0 0 193.246 2.952 50 0 AFAARN Cc1nc2cc(Cl)ccc2[nH]1 394633 342937471 /nfs/dbraw/zinc/93/74/71/342937471.db2.gz NICFDLORAOTXMD-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN CCc1ccc(NC(C)=O)cc1Cl 398792 342937906 /nfs/dbraw/zinc/93/79/06/342937906.db2.gz RCVRHLVQBHIZFY-UHFFFAOYSA-N 0 0 197.665 2.861 50 0 AFAARN CCC(=O)Nc1ccc(Cl)cc1C 399264 342937914 /nfs/dbraw/zinc/93/79/14/342937914.db2.gz JKHFHJSPWJVHJT-UHFFFAOYSA-N 0 0 197.665 2.997 50 0 AFAARN CCC(=O)Nc1cc(C)ccc1Cl 400175 342938370 /nfs/dbraw/zinc/93/83/70/342938370.db2.gz VIHAPIVQPQSAFQ-UHFFFAOYSA-N 0 0 197.665 2.997 50 0 AFAARN CC[C@H]1OC[C@@H](c2ccccc2)O1 402188 342938373 /nfs/dbraw/zinc/93/83/73/342938373.db2.gz YKGKRDIKDNYZNF-QWRGUYRKSA-N 0 0 178.231 2.511 50 0 AFAARN CC[C@@H]1OC[C@@H](c2ccccc2)O1 402189 342938382 /nfs/dbraw/zinc/93/83/82/342938382.db2.gz YKGKRDIKDNYZNF-WDEREUQCSA-N 0 0 178.231 2.511 50 0 AFAARN c1cnc2c(c1)cnc1ccsc12 480985 342939488 /nfs/dbraw/zinc/93/94/88/342939488.db2.gz JLRXNHZDCYPKJP-UHFFFAOYSA-N 0 0 186.239 2.845 50 0 AFAARN C[C@H]1C[C@@H](O)c2cc(Cl)ccc2N1 507161 342940465 /nfs/dbraw/zinc/94/04/65/342940465.db2.gz HKNIUAPFBJQFIX-QUBYGPBYSA-N 0 0 197.665 2.578 50 0 AFAARN Nc1ccc(N2CCCC2)c(Cl)c1 783309 342941267 /nfs/dbraw/zinc/94/12/67/342941267.db2.gz FAJSLXVGFFLZMR-UHFFFAOYSA-N 0 0 196.681 2.522 50 0 in-vitro AFAARN CCn1c(C)c(C=O)c2ccccc21 563162 342941280 /nfs/dbraw/zinc/94/12/80/342941280.db2.gz CKZNBOCUQMXJFD-UHFFFAOYSA-N 0 0 187.242 2.782 50 0 AFAARN CC(C)Cc1nc2ccccc2n1C 572578 342941287 /nfs/dbraw/zinc/94/12/87/342941287.db2.gz OIRUSBTZRFGWGQ-UHFFFAOYSA-N 0 0 188.274 2.772 50 0 AFAARN CC1=CC[C@@H](C(C)(C)O)CC1 967595 342942396 /nfs/dbraw/zinc/94/23/96/342942396.db2.gz WUOACPNHFRMFPN-SECBINFHSA-N 0 0 154.253 2.504 50 0 endogenous,in-man AFAARN Cc1ccc(C(C)C)cc1O 967563 342942401 /nfs/dbraw/zinc/94/24/01/342942401.db2.gz RECUKUPTGUEGMW-UHFFFAOYSA-N 0 0 150.221 2.824 50 0 endogenous,in-man AFAARN Cc1ccc(C)n1Cc1ccccn1 1273215 342943996 /nfs/dbraw/zinc/94/39/96/342943996.db2.gz BAUIWCFNEVRZNR-UHFFFAOYSA-N 0 0 186.258 2.548 50 0 AFAARN Cc1ccc(C)n1-c1nccs1 1399603 342944955 /nfs/dbraw/zinc/94/49/55/342944955.db2.gz CHBSNIJSWRBGHR-UHFFFAOYSA-N 0 0 178.260 2.551 50 0 AFAARN C=Cc1ccccc1C 1435985 342945296 /nfs/dbraw/zinc/94/52/96/342945296.db2.gz NVZWEEGUWXZOKI-UHFFFAOYSA-N 0 0 118.179 2.638 50 0 AFAARN CC[C@H]1CCCCN1C(=O)C(C)(C)C 1466465 342945711 /nfs/dbraw/zinc/94/57/11/342945711.db2.gz IBSVZECXNOJXRS-JTQLQIEISA-N 0 0 197.322 2.824 50 0 AFAARN Cc1ccccc1-n1cccc1C=O 1527090 342946126 /nfs/dbraw/zinc/94/61/26/342946126.db2.gz MMIZTGAXDZATQR-UHFFFAOYSA-N 0 0 185.226 2.598 50 0 in-vitro AFAARN CCc1cccc2ccc(C=O)nc12 1526681 342946131 /nfs/dbraw/zinc/94/61/31/342946131.db2.gz PINCBNHEGPSKFB-UHFFFAOYSA-N 0 0 185.226 2.610 50 0 AFAARN CC(C)=CCC/C(C)=C/CO 1529210 342946214 /nfs/dbraw/zinc/94/62/14/342946214.db2.gz GLZPCOQZEFWAFX-JXMROGBWSA-N 0 0 154.253 2.671 50 0 endogenous,in-man AFAARN Cc1ccc(-n2cccc2)cc1F 1519680 342946222 /nfs/dbraw/zinc/94/62/22/342946222.db2.gz LVLAREZOYMESCN-UHFFFAOYSA-N 0 0 175.206 2.925 50 0 AFAARN CCCOC(=O)/C=C/c1ccccc1 1530406 342946624 /nfs/dbraw/zinc/94/66/24/342946624.db2.gz OLLPXZHNCXACMM-CMDGGOBGSA-N 0 0 190.242 2.653 50 0 in-vitro AFAARN CCCCCC 1532209 342946656 /nfs/dbraw/zinc/94/66/56/342946656.db2.gz VLKZOEOYAKHREP-UHFFFAOYSA-N 0 0 86.178 2.587 50 0 endogenous,in-man AFAARN CCCCOCOCCCC 1555381 342946970 /nfs/dbraw/zinc/94/69/70/342946970.db2.gz QLCJOAMJPCOIDI-UHFFFAOYSA-N 0 0 160.257 2.577 50 0 AFAARN CCCCSCC 1555231 342947032 /nfs/dbraw/zinc/94/70/32/342947032.db2.gz XJIRSLHMKBUGMR-UHFFFAOYSA-N 0 0 118.245 2.540 50 0 AFAARN Cc1cc2ccccc2cn1 1555546 342947033 /nfs/dbraw/zinc/94/70/33/342947033.db2.gz FVVXWRGARUACNW-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN Cc1cccc2c1N[C@@H](C)[C@H]2C 1644615 342954203 /nfs/dbraw/zinc/95/42/03/342954203.db2.gz IUWFIUDNAUTXKR-BDAKNGLRSA-N 0 0 161.248 2.913 50 0 AFAARN CCCC[C@H](CC)COC(C)=O 1648315 342954208 /nfs/dbraw/zinc/95/42/08/342954208.db2.gz WOYWLLHHWAMFCB-JTQLQIEISA-N 0 0 172.268 2.766 50 0 in-vitro AFAARN Cc1c(C)c(C)c2c(c1C)C[C@@H]2O 1643782 342954250 /nfs/dbraw/zinc/95/42/50/342954250.db2.gz XTTNGENCQQEHBU-NSHDSACASA-N 0 0 176.259 2.510 50 0 AFAARN CCC(=O)c1ccccc1Cl 1664988 342955191 /nfs/dbraw/zinc/95/51/91/342955191.db2.gz BTSCBJDORATYKJ-UHFFFAOYSA-N 0 0 168.623 2.933 50 0 in-vitro AFAARN CC(C)CC(=O)N(C)c1ccccc1 1662593 342955228 /nfs/dbraw/zinc/95/52/28/342955228.db2.gz YLXIWSXSEAJEMI-UHFFFAOYSA-N 0 0 191.274 2.696 50 0 AFAARN CCC(CC)CC[C@H](O)CC 1598518 342950679 /nfs/dbraw/zinc/95/06/79/342950679.db2.gz JWZFCOOWAQHCBP-SNVBAGLBSA-N 0 0 158.285 2.974 50 0 in-vitro AFAARN Cc1ccc(C(=O)C2CC2)cc1C 1697382 342959949 /nfs/dbraw/zinc/95/99/49/342959949.db2.gz RVHOLOURUAQTTL-UHFFFAOYSA-N 0 0 174.243 2.896 50 0 in-vitro AFAARN Cc1nccc2ccccc12 1667772 342955577 /nfs/dbraw/zinc/95/55/77/342955577.db2.gz PBYMYAJONQZORL-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN CCCCNC(=O)c1cccc(C)c1 1667361 342955592 /nfs/dbraw/zinc/95/55/92/342955592.db2.gz NXDWJMPJVGIQBB-UHFFFAOYSA-N 0 0 191.274 2.525 50 0 AFAARN Cc1cccc(C(=O)OC(C)(C)C)c1 1670480 342955980 /nfs/dbraw/zinc/95/59/80/342955980.db2.gz AWWFAZAXUAVMPE-UHFFFAOYSA-N 0 0 192.258 2.950 50 0 AFAARN Cc1ccccc1C(=O)OC(C)(C)C 1670483 342955991 /nfs/dbraw/zinc/95/59/91/342955991.db2.gz OTTAPBBGMIZOPJ-UHFFFAOYSA-N 0 0 192.258 2.950 50 0 AFAARN CC1(C)CC(O)CC(C)(C)C1 1841118 342964670 /nfs/dbraw/zinc/96/46/70/342964670.db2.gz PIQXIIHPQBQVTP-UHFFFAOYSA-N 0 0 156.269 2.584 50 0 AFAARN CC(F)(F)CC(F)(F)F 1847454 342964990 /nfs/dbraw/zinc/96/49/90/342964990.db2.gz WZLFPVPRZGTCKP-UHFFFAOYSA-N 0 0 148.074 2.594 50 0 AFAARN CCC(C)(C)CC 1699535 342960297 /nfs/dbraw/zinc/96/02/97/342960297.db2.gz AEXMKKGTQYQZCS-UHFFFAOYSA-N 0 0 100.205 2.833 50 0 AFAARN CCc1ccc(C)cc1C 1699568 342960302 /nfs/dbraw/zinc/96/03/02/342960302.db2.gz MEMBJMDZWKVOTB-UHFFFAOYSA-N 0 0 134.222 2.866 50 0 AFAARN Cc1cccc2cccnc12 1699970 342960304 /nfs/dbraw/zinc/96/03/04/342960304.db2.gz JRLTTZUODKEYDH-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN Cc1ccc(CO)c2ccccc12 1716989 342961824 /nfs/dbraw/zinc/96/18/24/342961824.db2.gz RRSGUDDGNKMFRY-UHFFFAOYSA-N 0 0 172.227 2.641 50 0 in-vitro AFAARN CCCCC(=O)NC1CCCCC1 1720143 342962035 /nfs/dbraw/zinc/96/20/35/342962035.db2.gz JDGRQVUDURNFLX-UHFFFAOYSA-N 0 0 183.295 2.626 50 0 AFAARN CCCCC[C@@H]1CCCC(=O)O1 2031351 342967452 /nfs/dbraw/zinc/96/74/52/342967452.db2.gz GHBSPIPJMLAMEP-SECBINFHSA-N 0 0 170.252 2.662 50 0 endogenous,in-man AFAARN CCCCc1ccco1 2037803 342968295 /nfs/dbraw/zinc/96/82/95/342968295.db2.gz NWZIYQNUCXUJJJ-UHFFFAOYSA-N 0 0 124.183 2.622 50 0 endogenous,in-man AFAARN CCCCOC(F)(F)C(F)F 2040742 342968591 /nfs/dbraw/zinc/96/85/91/342968591.db2.gz CIVGBESMFDRXNF-UHFFFAOYSA-N 0 0 174.137 2.661 50 0 in-vitro AFAARN CCc1cc2ccccc2[nH]1 2169101 342970381 /nfs/dbraw/zinc/97/03/81/342970381.db2.gz BWNBLGQCCSCCHF-UHFFFAOYSA-N 0 0 145.205 2.730 50 0 AFAARN CCCC[C@@H](O)Cc1ccccc1 2168957 342970383 /nfs/dbraw/zinc/97/03/83/342970383.db2.gz JIYIWMCPWCFVCA-GFCCVEGCSA-N 0 0 178.275 2.780 50 0 AFAARN CCCC(=O)Cc1ccccc1 2166564 342970401 /nfs/dbraw/zinc/97/04/01/342970401.db2.gz NFKAWBGFIMBUMB-UHFFFAOYSA-N 0 0 162.232 2.598 50 0 in-vitro AFAARN CCCC(=O)c1cccc(C)c1 2166563 342970403 /nfs/dbraw/zinc/97/04/03/342970403.db2.gz HFIOTNXMNPDTLO-UHFFFAOYSA-N 0 0 162.232 2.978 50 0 in-vitro AFAARN CCCCC(=O)[C@@H](C)CC 2166626 342970404 /nfs/dbraw/zinc/97/04/04/342970404.db2.gz NXTOCVYXABBSGX-QMMMGPOBSA-N 0 0 142.242 2.792 50 0 in-vitro AFAARN CC(C)SC(C)(C)C 2165974 342970409 /nfs/dbraw/zinc/97/04/09/342970409.db2.gz OBGJHUWOEJFPJS-UHFFFAOYSA-N 0 0 132.272 2.927 50 0 AFAARN CCCCCOc1cccnc1 2164588 342970415 /nfs/dbraw/zinc/97/04/15/342970415.db2.gz GKACYEDEVWNLBG-UHFFFAOYSA-N 0 0 165.236 2.651 50 0 AFAARN Cc1cc(C)c(C)s1 1995153 342965852 /nfs/dbraw/zinc/96/58/52/342965852.db2.gz QKZJQIHBRCFDGQ-UHFFFAOYSA-N 0 0 126.224 2.673 50 0 in-vitro AFAARN CCCC(=O)C1CCCCC1 2004006 342966200 /nfs/dbraw/zinc/96/62/00/342966200.db2.gz UYMHLXHLPQIDMA-UHFFFAOYSA-N 0 0 154.253 2.936 50 0 in-vitro AFAARN CCCC[C@H]1CCCCC1=O 2004389 342966234 /nfs/dbraw/zinc/96/62/34/342966234.db2.gz POYYYXPQBFPUKS-VIFPVBQESA-N 0 0 154.253 2.936 50 0 AFAARN Cc1nc(C(C)C)sc1C 2003668 342966270 /nfs/dbraw/zinc/96/62/70/342966270.db2.gz GDYKEHYOOVICQZ-UHFFFAOYSA-N 0 0 155.266 2.883 50 0 endogenous,in-man AFAARN Cc1cccc(Cl)c1C 2013566 342966487 /nfs/dbraw/zinc/96/64/87/342966487.db2.gz NVLHGZIXTRYOKT-UHFFFAOYSA-N 0 0 140.613 2.957 50 0 AFAARN C[C@H]1CCC[C@H](C)C1 2012733 342966500 /nfs/dbraw/zinc/96/65/00/342966500.db2.gz SGVUHPSBDNVHKL-YUMQZZPRSA-N 0 0 112.216 2.833 50 0 in-vitro AFAARN CCC(Cl)(Cl)Cl 2013257 342966541 /nfs/dbraw/zinc/96/65/41/342966541.db2.gz AVGQTJUPLKNPQP-UHFFFAOYSA-N 0 0 147.432 2.767 50 0 AFAARN Cc1cccc(C)c1Cl 2013565 342966546 /nfs/dbraw/zinc/96/65/46/342966546.db2.gz VDXLAYAQGYCQEO-UHFFFAOYSA-N 0 0 140.613 2.957 50 0 in-vitro AFAARN Cc1cccc2ccoc12 2013346 342966552 /nfs/dbraw/zinc/96/65/52/342966552.db2.gz PHQXPPBIJBCIMI-UHFFFAOYSA-N 0 0 132.162 2.741 50 0 AFAARN CCCCOC(=O)Cc1ccccc1 2015545 342966833 /nfs/dbraw/zinc/96/68/33/342966833.db2.gz LDOXTQYWWYXYSQ-UHFFFAOYSA-N 0 0 192.258 2.572 50 0 endogenous,in-man AFAARN CCC(CC)CC[C@H](C)O 2016527 342966864 /nfs/dbraw/zinc/96/68/64/342966864.db2.gz DYNOLYWQCYQCKX-QMMMGPOBSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCCC[C@@H](CO)CCC 2030897 342967420 /nfs/dbraw/zinc/96/74/20/342967420.db2.gz YLQLIQIAXYRMDL-JTQLQIEISA-N 0 0 158.285 2.975 50 0 in-vitro AFAARN CC(C)Oc1ccc(F)c(F)c1 2545248 342975839 /nfs/dbraw/zinc/97/58/39/342975839.db2.gz MTDUJCDGQPJLKA-UHFFFAOYSA-N 0 0 172.174 2.752 50 0 in-vitro AFAARN CC1=CC(C)C=C(C)C1 2541490 342975935 /nfs/dbraw/zinc/97/59/35/342975935.db2.gz FWNSPYIKHBSEAH-UHFFFAOYSA-N 0 0 122.211 2.919 50 0 AFAARN CCc1cc2ccccc2o1 2558598 342976597 /nfs/dbraw/zinc/97/65/97/342976597.db2.gz KJHYAEZMOHLVCH-UHFFFAOYSA-N 0 0 146.189 2.995 50 0 in-vitro AFAARN Cc1ccc2sc(CO)cc2c1 2563904 342976873 /nfs/dbraw/zinc/97/68/73/342976873.db2.gz NPSSZIBANMLQHP-UHFFFAOYSA-N 0 0 178.256 2.702 50 0 in-vitro AFAARN Cc1cccc(-n2cccc2C=O)c1C 2582721 342978678 /nfs/dbraw/zinc/97/86/78/342978678.db2.gz AZMITBLYRIEWJT-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 in-vitro AFAARN CCCCCCNC(=O)CC(C)C 2741651 342980116 /nfs/dbraw/zinc/98/01/16/342980116.db2.gz PZJQRNSSYCNVMU-UHFFFAOYSA-N 0 0 185.311 2.729 50 0 AFAARN CCCCCC(=O)Nc1nccs1 2747572 342980119 /nfs/dbraw/zinc/98/01/19/342980119.db2.gz VGVNLODFRQPJDX-UHFFFAOYSA-N 0 0 198.291 2.662 50 0 AFAARN Cc1ccc(C(=O)C(C)C)s1 2753817 342980125 /nfs/dbraw/zinc/98/01/25/342980125.db2.gz PFTMEBUEMCUIKK-UHFFFAOYSA-N 0 0 168.261 2.895 50 0 in-vitro AFAARN CCCC[C@H](O)Cc1ccccc1 2168956 342970457 /nfs/dbraw/zinc/97/04/57/342970457.db2.gz JIYIWMCPWCFVCA-LBPRGKRZSA-N 0 0 178.275 2.780 50 0 AFAARN C[C@H](O)C(C)(C)Cc1ccccc1 2166072 342970461 /nfs/dbraw/zinc/97/04/61/342970461.db2.gz IKPBBBOULQXHTE-JTQLQIEISA-N 0 0 178.275 2.636 50 0 AFAARN CCc1cccc(C(C)C)c1N 2165081 342970493 /nfs/dbraw/zinc/97/04/93/342970493.db2.gz OTZUSNPBNWUXCQ-UHFFFAOYSA-N 0 0 163.264 2.955 50 0 AFAARN CC(C)[C@H](C)[C@](C)(O)C(C)C 2170879 342970799 /nfs/dbraw/zinc/97/07/99/342970799.db2.gz LTDLYPRKTPWSIT-VHSXEESVSA-N 0 0 158.285 2.686 50 0 AFAARN Cc1ccc([C@@](C)(O)C2CC2)cc1 2169890 342970810 /nfs/dbraw/zinc/97/08/10/342970810.db2.gz IJYCFWNBUFSFNP-GFCCVEGCSA-N 0 0 176.259 2.613 50 0 in-vitro AFAARN CCCCCC[C@H](C)CO 2504768 342972743 /nfs/dbraw/zinc/97/27/43/342972743.db2.gz IGVGCQGTEINVOH-VIFPVBQESA-N 0 0 144.258 2.585 50 0 in-vitro AFAARN Cc1cccc(C(F)(F)F)c1N 2509702 342972792 /nfs/dbraw/zinc/97/27/92/342972792.db2.gz LXPCTHRQJVSSIQ-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 in-vitro AFAARN Cc1ccc(-c2cc(N)on2)c(C)c1 3704509 342983677 /nfs/dbraw/zinc/98/36/77/342983677.db2.gz JKTVJJPNQSFFDB-UHFFFAOYSA-N 0 0 188.230 2.541 50 0 in-vitro AFAARN CCCCCOc1ccc(O)cc1 3861588 342985456 /nfs/dbraw/zinc/98/54/56/342985456.db2.gz JCLFHZLOKITRCE-UHFFFAOYSA-N 0 0 180.247 2.961 50 0 in-vitro AFAARN CCCCCC[C@@H]1CCC(=O)O1 3860322 342985463 /nfs/dbraw/zinc/98/54/63/342985463.db2.gz IFYYFLINQYPWGJ-SECBINFHSA-N 0 0 170.252 2.662 50 0 endogenous,in-man AFAARN CC1=CC[C@](O)(C(C)C)CC1 3861537 342985471 /nfs/dbraw/zinc/98/54/71/342985471.db2.gz WRYLYDPHFGVWKC-SNVBAGLBSA-N 0 0 154.253 2.504 50 0 endogenous,investigational AFAARN C[C@H]1CCC(=O)c2ccccc21 3860626 342985472 /nfs/dbraw/zinc/98/54/72/342985472.db2.gz SRLHDEROUKFEMJ-QMMMGPOBSA-N 0 0 160.216 2.767 50 0 in-vitro AFAARN CCCCC(=O)Cc1ccco1 3881383 342985761 /nfs/dbraw/zinc/98/57/61/342985761.db2.gz ZFOXBBGPKWFOHA-UHFFFAOYSA-N 0 0 166.220 2.581 50 0 AFAARN CCCC[C@H]1CCCC1=O 3107550 342980842 /nfs/dbraw/zinc/98/08/42/342980842.db2.gz ZAQYRXDJFINJJE-QMMMGPOBSA-N 0 0 140.226 2.546 50 0 AFAARN Cc1nc(=S)c2ccsc2[nH]1 4284365 342990110 /nfs/dbraw/zinc/99/01/10/342990110.db2.gz PLYMNKYLJFBOQJ-UHFFFAOYSA-N 0 0 182.273 2.662 50 0 AFAARN Cc1cc(Cl)cc(Cl)c1C[NH3+] 4284691 342990148 /nfs/dbraw/zinc/99/01/48/342990148.db2.gz QISTWSMZJRTDCS-UHFFFAOYSA-N 0 0 190.073 2.761 50 0 AFAARN Cc1coc2c1CC[C@H](C)C2 4284443 342990150 /nfs/dbraw/zinc/99/01/50/342990150.db2.gz YGWKXXYGDYYFJU-ZETCQYMHSA-N 0 0 150.221 2.713 50 0 endogenous,in-man AFAARN C[C@H]1CC(=O)Nc2ccccc2S1 4336416 342990443 /nfs/dbraw/zinc/99/04/43/342990443.db2.gz CXASIAXPOQHFJJ-ZETCQYMHSA-N 0 0 193.271 2.509 50 0 in-vitro AFAARN Cc1nccc2nc(Cl)ccc12 4051996 342986942 /nfs/dbraw/zinc/98/69/42/342986942.db2.gz WRLQMYQERZRRTM-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN Cc1cccn2cc(C(C)(C)C)nc12 4235096 342989374 /nfs/dbraw/zinc/98/93/74/342989374.db2.gz KIVKRJHRBAQCGI-UHFFFAOYSA-N 0 0 188.274 2.940 50 0 in-vitro AFAARN CC1=CC[C@@](O)(C(C)C)CC1 4262096 342989953 /nfs/dbraw/zinc/98/99/53/342989953.db2.gz WRYLYDPHFGVWKC-JTQLQIEISA-N 0 0 154.253 2.504 50 0 endogenous,investigational AFAARN CCCCC[C@H]1CCCC(=O)O1 4283873 342990082 /nfs/dbraw/zinc/99/00/82/342990082.db2.gz GHBSPIPJMLAMEP-VIFPVBQESA-N 0 0 170.252 2.662 50 0 endogenous,in-man AFAARN CCCCCC(=O)Nc1ccccn1 4661185 342993493 /nfs/dbraw/zinc/99/34/93/342993493.db2.gz ONXDNAANSGIYKR-UHFFFAOYSA-N 0 0 192.262 2.600 50 0 AFAARN CC[C@H](O)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4658968 342993506 /nfs/dbraw/zinc/99/35/06/342993506.db2.gz KRNBCGJRVQDZBV-VPOLOUISSA-N 0 0 182.307 2.830 50 0 AFAARN CC[C@](C)(OC(C)=O)c1ccccc1 4824221 342996150 /nfs/dbraw/zinc/99/61/50/342996150.db2.gz WNOLPMNYGYFRHP-LBPRGKRZSA-N 0 0 192.258 2.875 50 0 AFAARN CCc1cccc2c(C=O)cn(C)c12 4918858 342996878 /nfs/dbraw/zinc/99/68/78/342996878.db2.gz PVPPYPYYUKBGSH-UHFFFAOYSA-N 0 0 187.242 2.553 50 0 AFAARN CC(=O)Nc1ccc2cccccc1-2 4947417 342996902 /nfs/dbraw/zinc/99/69/02/342996902.db2.gz OPTYZGOQGODAGF-UHFFFAOYSA-N 0 0 185.226 2.750 50 0 AFAARN CCc1ccc2ccccc2n1 5140320 342999134 /nfs/dbraw/zinc/99/91/34/342999134.db2.gz XCIZVKSCLVSDHN-UHFFFAOYSA-N 0 0 157.216 2.797 50 0 in-vitro AFAARN Cc1ccc(C)c2c1CCCC2=O 5208284 342999929 /nfs/dbraw/zinc/99/99/29/342999929.db2.gz ZSMGKPHICFZGQU-UHFFFAOYSA-N 0 0 174.243 2.822 50 0 in-vitro AFAARN CCCC[C@@H](O)[C@@H](C)CCC 5226163 343000382 /nfs/dbraw/zinc/00/03/82/343000382.db2.gz MBZNNOPVFZCHID-VHSXEESVSA-N 0 0 158.285 2.974 50 0 AFAARN CCC(=O)c1cc(Cl)cc(C)c1O 5417098 343002405 /nfs/dbraw/zinc/00/24/05/343002405.db2.gz NUIUECGSOINZLN-UHFFFAOYSA-N 0 0 198.649 2.947 50 0 AFAARN CCCNC(=O)CCC1CCCCC1 5468544 343003458 /nfs/dbraw/zinc/00/34/58/343003458.db2.gz DVUYKQLDJSRDGW-UHFFFAOYSA-N 0 0 197.322 2.873 50 0 AFAARN CC[C@@H]1CCCCCC1=O 5599118 343005560 /nfs/dbraw/zinc/00/55/60/343005560.db2.gz NAFAJFUPGSGMJP-MRVPVSSYSA-N 0 0 140.226 2.546 50 0 AFAARN CC[C@@](C)(O)CCC=C(C)C 5651552 343005970 /nfs/dbraw/zinc/00/59/70/343005970.db2.gz JRTBBCBDKSRRCY-SNVBAGLBSA-N 0 0 156.269 2.894 50 0 AFAARN CCc1nc2ccccc2c(=S)[nH]1 5677478 343006347 /nfs/dbraw/zinc/00/63/47/343006347.db2.gz JHGVAZCNMCJXSO-UHFFFAOYSA-N 0 0 190.271 2.855 50 0 in-vitro AFAARN CCc1cccc2cccnc12 5688613 343006709 /nfs/dbraw/zinc/00/67/09/343006709.db2.gz WSNATRDCOFYLCB-UHFFFAOYSA-N 0 0 157.216 2.797 50 0 in-vitro AFAARN Cc1ccc2c(c1)[nH]c(=S)n2C 5687793 343006758 /nfs/dbraw/zinc/00/67/58/343006758.db2.gz NUQZVIXXDIASPQ-UHFFFAOYSA-N 0 0 178.260 2.544 50 0 AFAARN CCCCOc1ccc(OC)cc1 5821594 343008953 /nfs/dbraw/zinc/00/89/53/343008953.db2.gz LBDWIFOIHJVJBH-UHFFFAOYSA-N 0 0 180.247 2.874 50 0 AFAARN CCCC[C@]1(CC)CCC(=O)O1 5821979 343008955 /nfs/dbraw/zinc/00/89/55/343008955.db2.gz KPODJTXDIIOWSY-SNVBAGLBSA-N 0 0 170.252 2.662 50 0 AFAARN CC(C)NC(=O)CCC1CCCCC1 5909790 343009492 /nfs/dbraw/zinc/00/94/92/343009492.db2.gz HFWUEPVPVNTZNA-UHFFFAOYSA-N 0 0 197.322 2.872 50 0 AFAARN CC[C@H](C)C(=O)OCc1ccccc1 5924505 343009879 /nfs/dbraw/zinc/00/98/79/343009879.db2.gz PTKDIBUNVYIPOD-JTQLQIEISA-N 0 0 192.258 2.776 50 0 in-vitro AFAARN CCCC(=O)Nc1ccc(F)c(F)c1 6039267 343012001 /nfs/dbraw/zinc/01/20/01/343012001.db2.gz VKNXVYQBNHCBPF-UHFFFAOYSA-N 0 0 199.200 2.703 50 0 AFAARN CCC(=O)N[C@H](CC)c1ccccc1 6603841 343015487 /nfs/dbraw/zinc/01/54/87/343015487.db2.gz WOJZOOBUQTUMCT-LLVKDONJSA-N 0 0 191.274 2.664 50 0 AFAARN CCc1ccc2c(C)cc(=O)oc2c1 5878265 343009140 /nfs/dbraw/zinc/00/91/40/343009140.db2.gz KBAOONDOLHDLDN-UHFFFAOYSA-N 0 0 188.226 2.664 50 0 AFAARN Cc1cccc(Nc2ccc(C)nn2)c1 6667317 343016081 /nfs/dbraw/zinc/01/60/81/343016081.db2.gz WZSQKBGSWMVZLP-UHFFFAOYSA-N 0 0 199.257 2.837 50 0 AFAARN Cc1cccc(NC(=O)CC(C)C)c1 6815834 343016783 /nfs/dbraw/zinc/01/67/83/343016783.db2.gz VMXWUENJGMQERA-UHFFFAOYSA-N 0 0 191.274 2.980 50 0 AFAARN Cc1ccccc1-c1csc(N)n1 8602635 343019010 /nfs/dbraw/zinc/01/90/10/343019010.db2.gz LTKJVQJOAXVWNL-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1nc(N)sc1-c1ccccc1 8615662 343019014 /nfs/dbraw/zinc/01/90/14/343019014.db2.gz XSTQXTKOICQHDC-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1ccc2nc(C)cc(=S)n2c1 8804390 343021047 /nfs/dbraw/zinc/02/10/47/343021047.db2.gz KSASJGNFIWHDCY-UHFFFAOYSA-N 0 0 190.271 2.681 50 0 AFAARN Cc1cc(C(=O)C2CC2)ccc1F 11628494 343022983 /nfs/dbraw/zinc/02/29/83/343022983.db2.gz BFVZXCYLWBLSER-UHFFFAOYSA-N 0 0 178.206 2.727 50 0 in-vitro AFAARN CCC(=O)c1cc(C)ccc1OC 11631525 343023553 /nfs/dbraw/zinc/02/35/53/343023553.db2.gz HXJFDGOJFTWPIR-UHFFFAOYSA-N 0 0 178.231 2.596 50 0 in-vitro AFAARN Cc1ccc(C)c2c1C[C@@H](C)CN2 11633176 343023581 /nfs/dbraw/zinc/02/35/81/343023581.db2.gz PVZZXSJWMBPIFV-MRVPVSSYSA-N 0 0 175.275 2.908 50 0 AFAARN Cc1cc2c(cc1C)NC[C@@H](C)C2 11633177 343024051 /nfs/dbraw/zinc/02/40/51/343024051.db2.gz PSWZPBYOZIVARA-QMMMGPOBSA-N 0 0 175.275 2.908 50 0 AFAARN CCCCC/C=C\CCO 12358842 343028720 /nfs/dbraw/zinc/02/87/20/343028720.db2.gz IFTBJDZSLBRRMC-SREVYHEPSA-N 0 0 142.242 2.505 50 0 endogenous,in-man AFAARN CC12C[C@@H]3C[C@H](C1)CC(CO)(C3)C2 12416560 343030859 /nfs/dbraw/zinc/03/08/59/343030859.db2.gz JMYHSHBMMJZDNA-ZYANWLCNSA-N 0 0 180.291 2.585 50 0 AFAARN CC[C@H](C)C(=O)[C@H](C)CC 12405018 343030881 /nfs/dbraw/zinc/03/08/81/343030881.db2.gz VZXXYILNWWRSGE-OCAPTIKFSA-N 0 0 142.242 2.648 50 0 AFAARN CC[C@]1(C)CC(=O)c2ccccc2O1 12649836 343031890 /nfs/dbraw/zinc/03/18/90/343031890.db2.gz AHDRYPLIXFKNSA-GFCCVEGCSA-N 0 0 190.242 2.821 50 0 in-vitro AFAARN CCCNC(=O)c1cc(C)c(C)s1 12903901 343032409 /nfs/dbraw/zinc/03/24/09/343032409.db2.gz FUHMFSVXUQHYHA-UHFFFAOYSA-N 0 0 197.303 2.505 50 0 AFAARN Cc1cc(C)c2[nH]ccc2c1 12957974 343032419 /nfs/dbraw/zinc/03/24/19/343032419.db2.gz DVHNMQQXLMOZKB-UHFFFAOYSA-N 0 0 145.205 2.785 50 0 in-vitro AFAARN Cc1cc(C(=O)NC(C)C)c(C)s1 12906917 343032422 /nfs/dbraw/zinc/03/24/22/343032422.db2.gz ODGCLVKBWHXNKT-UHFFFAOYSA-N 0 0 197.303 2.503 50 0 AFAARN Cc1cccc(NC(=O)[C@H]2C[C@@H]2C)c1 12975038 343033010 /nfs/dbraw/zinc/03/30/10/343033010.db2.gz WLECWMQAPUXNHU-ONGXEEELSA-N 0 0 189.258 2.590 50 0 AFAARN Cc1nc2ccc(Cl)cc2n1C 13283551 343033784 /nfs/dbraw/zinc/03/37/84/343033784.db2.gz PXHZAFCSTGGQSG-UHFFFAOYSA-N 0 0 180.638 2.535 50 0 AFAARN C[N@@H+]1CCC[C@@H]1c1ccc(Cl)nc1 13444103 343034755 /nfs/dbraw/zinc/03/47/55/343034755.db2.gz SVVOLGNZRGLPIU-SECBINFHSA-N 0 0 196.681 2.502 50 0 AFAARN CCCCCC[C@@H](C)OC 14616803 343039441 /nfs/dbraw/zinc/03/94/41/343039441.db2.gz DILJBLUOUOALOF-SECBINFHSA-N 0 0 144.258 2.992 50 0 AFAARN CCCCC[C@@H](CC)OC(C)=O 14616805 343039531 /nfs/dbraw/zinc/03/95/31/343039531.db2.gz STZUZYMKSMSTOU-SNVBAGLBSA-N 0 0 172.268 2.908 50 0 endogenous,in-man AFAARN Cc1cccc(OC(F)(F)F)c1 14592876 343039582 /nfs/dbraw/zinc/03/95/82/343039582.db2.gz WRNXOOXIPSTAGJ-UHFFFAOYSA-N 0 0 176.137 2.894 50 0 in-vitro AFAARN Cc1cc(Cl)c2nc(N)sc2c1 17173900 343046447 /nfs/dbraw/zinc/04/64/47/343046447.db2.gz UKZNGVGJUJBHEN-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 in-vitro AFAARN Cc1ccc(F)c2cc[nH]c12 14985841 343041024 /nfs/dbraw/zinc/04/10/24/343041024.db2.gz HQIRUGMHWJZMJJ-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN CC1(C)C=Cc2cc(C=O)ccc2O1 15119469 343041318 /nfs/dbraw/zinc/04/13/18/343041318.db2.gz ZDSKIIMVDTYOLV-UHFFFAOYSA-N 0 0 188.226 2.683 50 0 AFAARN Cc1ccc(F)cc1NC(=O)C(C)C 15019502 343041334 /nfs/dbraw/zinc/04/13/34/343041334.db2.gz HXGDSTYVRVLKES-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 AFAARN Cc1cnc(Cl)c(Cl)c1 15442492 343042316 /nfs/dbraw/zinc/04/23/16/343042316.db2.gz YZZGJHDTYZOSIH-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN CCc1oc2ccc(N)cc2c1C 19093127 343051044 /nfs/dbraw/zinc/05/10/44/343051044.db2.gz RJLMPRDYQYURGU-UHFFFAOYSA-N 0 0 175.231 2.886 50 0 in-vitro AFAARN CCc1oc2c(N)cccc2c1C 19093365 343051054 /nfs/dbraw/zinc/05/10/54/343051054.db2.gz JVMACQRLSVISKI-UHFFFAOYSA-N 0 0 175.231 2.886 50 0 AFAARN Cc1ccc(C(=O)c2ccco2)cc1 19093923 343051566 /nfs/dbraw/zinc/05/15/66/343051566.db2.gz CCZNSSWUBXNIPL-UHFFFAOYSA-N 0 0 186.210 2.819 50 0 in-vitro AFAARN Cc1cc(C)c2c(c1)NCCC2 19258931 343051939 /nfs/dbraw/zinc/05/19/39/343051939.db2.gz KURFMLFOFWQBKL-UHFFFAOYSA-N 0 0 161.248 2.662 50 0 in-vitro AFAARN CC[C@H](C)Oc1cccc(NC)c1 19737661 343060036 /nfs/dbraw/zinc/06/00/36/343060036.db2.gz IZBXQFUTDVLWRK-VIFPVBQESA-N 0 0 179.263 2.906 50 0 in-vitro AFAARN CC[C@H](C)Nc1ccc(OC)cc1 19772156 343060037 /nfs/dbraw/zinc/06/00/37/343060037.db2.gz DOZUZCUKDUMHHG-VIFPVBQESA-N 0 0 179.263 2.906 50 0 AFAARN CCc1ccc2c(c1)CCCN2 19948201 343064918 /nfs/dbraw/zinc/06/49/18/343064918.db2.gz OHTXICHWXMUWMI-UHFFFAOYSA-N 0 0 161.248 2.607 50 0 AFAARN Cc1cc(C)c2c(c1)CCCN2 19948207 343064945 /nfs/dbraw/zinc/06/49/45/343064945.db2.gz IIYDCBDQCBTBFF-UHFFFAOYSA-N 0 0 161.248 2.662 50 0 in-vitro AFAARN CCc1cccc2c1NCCC2 19948191 343064975 /nfs/dbraw/zinc/06/49/75/343064975.db2.gz HCKTXASHYLOGNI-UHFFFAOYSA-N 0 0 161.248 2.607 50 0 in-vitro AFAARN Cc1cc(F)ccc1NC(C)C 19961298 343065307 /nfs/dbraw/zinc/06/53/07/343065307.db2.gz XVQHVNWXTDOLQR-UHFFFAOYSA-N 0 0 167.227 2.954 50 0 AFAARN CC[C@H](C)Nc1ccc2c(c1)OCO2 19966360 343065319 /nfs/dbraw/zinc/06/53/19/343065319.db2.gz MIUUMCUZCKSULZ-QMMMGPOBSA-N 0 0 193.246 2.626 50 0 AFAARN CC(C)Nc1cc(F)cc(F)c1 19961926 343065342 /nfs/dbraw/zinc/06/53/42/343065342.db2.gz ZVFZFRTUBQVOOW-UHFFFAOYSA-N 0 0 171.190 2.785 50 0 AFAARN CNc1ccc(C)c(Cl)c1 20039081 343066210 /nfs/dbraw/zinc/06/62/10/343066210.db2.gz JDGUVFZDTYKQJS-UHFFFAOYSA-N 0 0 155.628 2.690 50 0 in-vitro AFAARN CCCCCCn1nc(C)c(N)c1C 20519763 343073927 /nfs/dbraw/zinc/07/39/27/343073927.db2.gz ZRNCVLDNHZFFRA-UHFFFAOYSA-N 0 0 195.310 2.662 50 0 AFAARN CCC(C)(C)OCc1ccccc1N 20507691 343073929 /nfs/dbraw/zinc/07/39/29/343073929.db2.gz MTMDCLZWJJGCDS-UHFFFAOYSA-N 0 0 193.290 2.974 50 0 in-vitro AFAARN Cc1cccc(Nc2ncccc2N)c1 20317649 343071984 /nfs/dbraw/zinc/07/19/84/343071984.db2.gz OWROLTVNXRCEDW-UHFFFAOYSA-N 0 0 199.257 2.716 50 0 AFAARN Cc1ccc(F)c(NC(C)C)c1 20360075 343072029 /nfs/dbraw/zinc/07/20/29/343072029.db2.gz PZGWVKRGNDDMKD-UHFFFAOYSA-N 0 0 167.227 2.954 50 0 AFAARN Cc1ccc2oc(C=O)cc2c1 20389938 343072606 /nfs/dbraw/zinc/07/26/06/343072606.db2.gz WPUWQBYGLWXSRS-UHFFFAOYSA-N 0 0 160.172 2.554 50 0 in-vitro AFAARN Cc1ccc2cc(C=O)oc2c1 20389918 343072856 /nfs/dbraw/zinc/07/28/56/343072856.db2.gz OHGRBJLIDHOZHA-UHFFFAOYSA-N 0 0 160.172 2.554 50 0 in-vitro AFAARN CC1=N[C@H](CC(C)C)S[C@@H]1C 21999682 343077535 /nfs/dbraw/zinc/07/75/35/343077535.db2.gz FDOISHJOXPONIV-BDAKNGLRSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN Cc1cccc(-c2ccc(N)nc2)c1 22201008 343080292 /nfs/dbraw/zinc/08/02/92/343080292.db2.gz LQDSRLVJJZYKEM-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN Cc1ccc(-n2cc[nH]c2=S)cc1 20581344 343074401 /nfs/dbraw/zinc/07/44/01/343074401.db2.gz NKJDZCPGJDRNIV-UHFFFAOYSA-N 0 0 190.271 2.843 50 0 AFAARN Cc1c(Cl)ccnc1Cl 21297812 343075221 /nfs/dbraw/zinc/07/52/21/343075221.db2.gz CHXVGBPDDVLUTO-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN CC1(C)C=Cc2ccccc2N1 21298025 343075240 /nfs/dbraw/zinc/07/52/40/343075240.db2.gz JWSUYSBONRNZRW-UHFFFAOYSA-N 0 0 159.232 2.904 50 0 in-vitro AFAARN Cc1ccc([C@@H]2CCC(=O)C2)cc1 32006747 343095783 /nfs/dbraw/zinc/09/57/83/343095783.db2.gz FVEIGRRGQJZYTD-LLVKDONJSA-N 0 0 174.243 2.832 50 0 AFAARN Cc1ccc(-c2ccc(Cl)nn2)o1 26420561 343087927 /nfs/dbraw/zinc/08/79/27/343087927.db2.gz VTLLRLIRPLSNNF-UHFFFAOYSA-N 0 0 194.621 2.698 50 0 AFAARN CC(C)c1cc(C(F)(F)F)n[nH]1 26547622 343090456 /nfs/dbraw/zinc/09/04/56/343090456.db2.gz FPFMPASDBKDTNH-UHFFFAOYSA-N 0 0 178.157 2.552 50 0 in-vitro AFAARN Cc1ccc(C(=O)OC(C)(C)C)cc1 27645356 343091488 /nfs/dbraw/zinc/09/14/88/343091488.db2.gz GRUSXPIAJWRLRQ-UHFFFAOYSA-N 0 0 192.258 2.950 50 0 in-vitro AFAARN C[C@H]1CSc2ccccc2C1=O 32174466 343099765 /nfs/dbraw/zinc/09/97/65/343099765.db2.gz XCJJYQRFPYKZAU-ZETCQYMHSA-N 0 0 178.256 2.611 50 0 in-vitro AFAARN C[C@H]1N(C)c2ccccc2C1(C)C 32199239 343100652 /nfs/dbraw/zinc/10/06/52/343100652.db2.gz YNMGRZLDRLHRTN-SECBINFHSA-N 0 0 175.275 2.803 50 0 AFAARN CC(C)[C@@H](O)Cc1ccc(Cl)cc1 32009731 343097164 /nfs/dbraw/zinc/09/71/64/343097164.db2.gz CBAJDMVADUVMKD-NSHDSACASA-N 0 0 198.693 2.899 50 0 AFAARN Cc1ccc([C@H]2NCCCS2)cc1 33876544 343107613 /nfs/dbraw/zinc/10/76/13/343107613.db2.gz PYBMAVUTIGSTJM-NSHDSACASA-N 0 0 193.315 2.720 50 0 AFAARN CCCCc1ccc(O)c(C=O)c1 33952031 343108084 /nfs/dbraw/zinc/10/80/84/343108084.db2.gz RMXFTNYYIDMHAB-UHFFFAOYSA-N 0 0 178.231 2.547 50 0 AFAARN CC(=O)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 33950150 343108107 /nfs/dbraw/zinc/10/81/07/343108107.db2.gz XKCLIPLFEJSOAT-GRYCIOLGSA-N 0 0 196.290 2.908 50 0 AFAARN CCC(C)(C)NC(=O)[C@@H]1CC=CCC1 32903831 343103904 /nfs/dbraw/zinc/10/39/04/343103904.db2.gz WEJXTONHBIMIGY-SNVBAGLBSA-N 0 0 195.306 2.648 50 0 AFAARN C[C@H]1CNc2ccccc2S1 32917610 343103909 /nfs/dbraw/zinc/10/39/09/343103909.db2.gz QZSCUJZRZIIVBM-ZETCQYMHSA-N 0 0 165.261 2.593 50 0 in-vitro AFAARN CC[C@@H](NC(C)=O)c1ccc(C)cc1 33359599 343104606 /nfs/dbraw/zinc/10/46/06/343104606.db2.gz XQJVAUNDHGSKJS-GFCCVEGCSA-N 0 0 191.274 2.582 50 0 AFAARN Cc1ccc2nc(Cl)oc2c1 33420146 343104609 /nfs/dbraw/zinc/10/46/09/343104609.db2.gz CLEOKTJHYLXEKQ-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN Cc1ccc(C(=O)c2ccccc2)nc1 34091373 343110317 /nfs/dbraw/zinc/11/03/17/343110317.db2.gz ONRZJTWXEAGJHL-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN CC(C)[C@@H]1CNc2ccccc21 34109765 343110849 /nfs/dbraw/zinc/11/08/49/343110849.db2.gz ASZQCOOQPFGESL-JTQLQIEISA-N 0 0 161.248 2.852 50 0 in-vitro AFAARN Cc1cc2ncnc(Cl)c2s1 34123011 343111377 /nfs/dbraw/zinc/11/13/77/343111377.db2.gz JCFKTBGQKWYJNC-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN Cc1cc(Cl)nc(Cl)c1C=O 34168147 343112370 /nfs/dbraw/zinc/11/23/70/343112370.db2.gz SRHRJWIUZARPIK-UHFFFAOYSA-N 0 0 190.029 2.509 50 0 AFAARN CCC(=O)c1c(C)cc(C)cc1O 34254286 343114892 /nfs/dbraw/zinc/11/48/92/343114892.db2.gz BHKDPAPVRAFUKH-UHFFFAOYSA-N 0 0 178.231 2.602 50 0 AFAARN C[C@H]1CCCC(C)(C)CC1=O 34319751 343116405 /nfs/dbraw/zinc/11/64/05/343116405.db2.gz ZACLMVYBDSHRDN-QMMMGPOBSA-N 0 0 154.253 2.792 50 0 AFAARN CCC(=O)N[C@H](C)c1ccc(C)cc1 34408474 343118211 /nfs/dbraw/zinc/11/82/11/343118211.db2.gz JVPAIHITKSWVHC-SNVBAGLBSA-N 0 0 191.274 2.582 50 0 AFAARN CCCCCC[C@@H](C)CCO 34447958 343119384 /nfs/dbraw/zinc/11/93/84/343119384.db2.gz BXQPYGLPOMTAPU-SNVBAGLBSA-N 0 0 158.285 2.975 50 0 AFAARN CCCCCC[C@H](C)CCO 34447959 343119405 /nfs/dbraw/zinc/11/94/05/343119405.db2.gz BXQPYGLPOMTAPU-JTQLQIEISA-N 0 0 158.285 2.975 50 0 AFAARN Cc1cccc2c1NCC[C@H]2C 34266366 343115423 /nfs/dbraw/zinc/11/54/23/343115423.db2.gz YXKQBKVGMBSEIP-MRVPVSSYSA-N 0 0 161.248 2.914 50 0 in-vitro AFAARN CCOC(=O)CCCC(C)(C)C 34742679 343124439 /nfs/dbraw/zinc/12/44/39/343124439.db2.gz DGIFPHVHSPAVHB-UHFFFAOYSA-N 0 0 172.268 2.766 50 0 AFAARN CCc1ccc2[nH]cc(C=O)c2c1 35635694 343134990 /nfs/dbraw/zinc/13/49/90/343134990.db2.gz LXKOWVABTZEEJT-UHFFFAOYSA-N 0 0 173.215 2.543 50 0 AFAARN CCC(=O)c1ccnc2ccccc12 35269654 343130928 /nfs/dbraw/zinc/13/09/28/343130928.db2.gz FFCFAKZSGSFCFV-UHFFFAOYSA-N 0 0 185.226 2.828 50 0 AFAARN Cc1ccc(C(C)(C)C)cc1N 36180483 343141755 /nfs/dbraw/zinc/14/17/55/343141755.db2.gz NUAZTGFXIQPWDP-UHFFFAOYSA-N 0 0 163.264 2.875 50 0 AFAARN Cc1c([C@@H](C)O)oc2ccccc12 37180282 343162010 /nfs/dbraw/zinc/16/20/10/343162010.db2.gz HHTGFYRSBJVIAW-MRVPVSSYSA-N 0 0 176.215 2.795 50 0 in-vitro AFAARN CC1=CC(C)(C)Oc2cc(O)ccc21 38292970 343187000 /nfs/dbraw/zinc/18/70/00/343187000.db2.gz OLKWMFUGWXLVNM-UHFFFAOYSA-N 0 0 190.242 2.967 50 0 AFAARN CC[C@H](C)c1cccc(C=O)c1O 38457978 343188708 /nfs/dbraw/zinc/18/87/08/343188708.db2.gz HQVNCBQLJJGAOO-QMMMGPOBSA-N 0 0 178.231 2.718 50 0 AFAARN C[C@H]1C[C@@H]1Nc1ccccc1 38233964 343186091 /nfs/dbraw/zinc/18/60/91/343186091.db2.gz MIKDMZYQUWDYKN-WPRPVWTQSA-N 0 0 147.221 2.507 50 0 in-vitro AFAARN C[C@H]1CC(=O)c2ccsc2S1 38672075 343190072 /nfs/dbraw/zinc/19/00/72/343190072.db2.gz FLJFMDYYNMNASJ-YFKPBYRVSA-N 0 0 184.285 2.815 50 0 in-vitro AFAARN CC(C)c1ccc(F)c(N)c1 39103206 343198605 /nfs/dbraw/zinc/19/86/05/343198605.db2.gz QWYOGCVSPQTKPM-UHFFFAOYSA-N 0 0 153.200 2.531 50 0 AFAARN CC(C)c1n[nH]c2ccccc12 39103744 343198855 /nfs/dbraw/zinc/19/88/55/343198855.db2.gz DLYVQGSXLYYYLJ-UHFFFAOYSA-N 0 0 160.220 2.686 50 0 AFAARN Cc1cc2nccnc2cc1Cl 39134434 343203866 /nfs/dbraw/zinc/20/38/66/343203866.db2.gz QURBQROYOPODLR-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN C[C@H]1c2ccc(O)cc2OC1(C)C 39207267 343206172 /nfs/dbraw/zinc/20/61/72/343206172.db2.gz YWFHYFLFJRJJDF-ZETCQYMHSA-N 0 0 178.231 2.667 50 0 in-vitro AFAARN CCCCCC(=O)c1cccnc1 39275404 343209382 /nfs/dbraw/zinc/20/93/82/343209382.db2.gz OGQXWVNTTGSIKG-UHFFFAOYSA-N 0 0 177.247 2.845 50 0 AFAARN C[C@H]1Cc2ccc(Cl)cc2C1=O 39273837 343209464 /nfs/dbraw/zinc/20/94/64/343209464.db2.gz GVWWIBFTRLTHMY-LURJTMIESA-N 0 0 180.634 2.715 50 0 AFAARN CC1(O)CCCCCCCC1 39277491 343209783 /nfs/dbraw/zinc/20/97/83/343209783.db2.gz VCVCSQMDTPHJGX-UHFFFAOYSA-N 0 0 156.269 2.872 50 0 AFAARN Cc1cc(N)c2ccccc2c1 39238234 343207532 /nfs/dbraw/zinc/20/75/32/343207532.db2.gz MTEAUBISQMFXCE-UHFFFAOYSA-N 0 0 157.216 2.730 50 0 in-vitro AFAARN CN(C(=O)C1CCCC1)C1CCCC1 40017246 343214699 /nfs/dbraw/zinc/21/46/99/343214699.db2.gz HWKVUXNHRVGQHB-UHFFFAOYSA-N 0 0 195.306 2.578 50 0 AFAARN Cc1cc2c[nH]nc2cc1Cl 42689493 343248302 /nfs/dbraw/zinc/24/83/02/343248302.db2.gz GOPYPRVEHGZBJY-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN CC[C@H](C)Nc1cccc(Cl)n1 42783879 343249461 /nfs/dbraw/zinc/24/94/61/343249461.db2.gz CLYXFGBWTVTEKK-ZETCQYMHSA-N 0 0 184.670 2.945 50 0 AFAARN Cc1ccc(C(=O)C2CCCC2)o1 43609068 343256584 /nfs/dbraw/zinc/25/65/84/343256584.db2.gz VWPOAXFTOOFNBZ-UHFFFAOYSA-N 0 0 178.231 2.961 50 0 in-vitro AFAARN CC[C@H]1C(C(C)(C)O)=CC[C@@H]1C 43762278 343259531 /nfs/dbraw/zinc/25/95/31/343259531.db2.gz AORZPUMYQIXLSZ-DTWKUNHWSA-N 0 0 168.280 2.750 50 0 AFAARN Cc1cc(F)ccc1OC(F)F 47203276 343273145 /nfs/dbraw/zinc/27/31/45/343273145.db2.gz HXWRNLIADDNLCU-UHFFFAOYSA-N 0 0 176.137 2.736 50 0 AFAARN Cc1c(CO)[nH]c2c(Cl)cccc12 47218687 343273158 /nfs/dbraw/zinc/27/31/58/343273158.db2.gz SJQGCQXWFRBYIL-UHFFFAOYSA-N 0 0 195.649 2.622 50 0 AFAARN Cc1ccc(OC(F)F)cc1F 47203285 343273165 /nfs/dbraw/zinc/27/31/65/343273165.db2.gz HHWDRGPYPWQOAX-UHFFFAOYSA-N 0 0 176.137 2.736 50 0 AFAARN Cc1ccc(F)cc1OC(F)F 47203274 343273185 /nfs/dbraw/zinc/27/31/85/343273185.db2.gz CWQFYLJQRDLDPN-UHFFFAOYSA-N 0 0 176.137 2.736 50 0 AFAARN C[C@H]1C[C@H]1c1ccccc1 49984555 343277671 /nfs/dbraw/zinc/27/76/71/343277671.db2.gz OXZUHSZKOFUBFW-WCBMZHEXSA-N 0 0 132.206 2.810 50 0 in-vitro AFAARN CCc1cccc(N[C@H](C)COC)c1 53172322 343313307 /nfs/dbraw/zinc/31/33/07/343313307.db2.gz LCOYTDAOAOAHCI-SNVBAGLBSA-N 0 0 193.290 2.696 50 0 AFAARN CC[C@H]1CCCCN1C(=O)C1CCC1 58282500 343338959 /nfs/dbraw/zinc/33/89/59/343338959.db2.gz DLZDWEUVWLWFOC-NSHDSACASA-N 0 0 195.306 2.578 50 0 AFAARN Cc1ccc(-c2cscn2)cc1N 58235733 343338899 /nfs/dbraw/zinc/33/88/99/343338899.db2.gz BHAUTDUTFVEQMZ-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 AFAARN N#C[C@H]1Cc2ccc(Cl)cc21 59496059 343345018 /nfs/dbraw/zinc/34/50/18/343345018.db2.gz OSUBMAGRXFFKRG-SSDOTTSWSA-N 0 0 163.607 2.503 50 0 AFAARN CC(F)(F)c1ccccc1 59499419 343345387 /nfs/dbraw/zinc/34/53/87/343345387.db2.gz DWCFBWPLRGQFLN-UHFFFAOYSA-N 0 0 142.148 2.798 50 0 in-vitro AFAARN CC[C@H]1CNc2cccc(Cl)c2O1 62522399 343374365 /nfs/dbraw/zinc/37/43/65/343374365.db2.gz ITEJHFNAMVPAFK-ZETCQYMHSA-N 0 0 197.665 2.923 50 0 in-vitro AFAARN CCc1ccc([C@@H](O)C(C)(C)C)o1 68592636 343412215 /nfs/dbraw/zinc/41/22/15/343412215.db2.gz VXLWBLWVGDNGMP-SNVBAGLBSA-N 0 0 182.263 2.922 50 0 in-vitro AFAARN C[C@@H]1Cc2ccccc2N[C@@H]1C 70651392 343519214 /nfs/dbraw/zinc/51/92/14/343519214.db2.gz SLSDPKHJHDRZFN-RKDXNWHRSA-N 0 0 161.248 2.679 50 0 AFAARN CC1(C)CCC(O)(C(F)(F)F)CC1 70654665 343520254 /nfs/dbraw/zinc/52/02/54/343520254.db2.gz UTPZFCMZNXOMHS-UHFFFAOYSA-N 0 0 196.212 2.880 50 0 AFAARN Cc1cc2c(cc1Cl)CCC(=O)O2 71404768 343552487 /nfs/dbraw/zinc/55/24/87/343552487.db2.gz XKIACGCFWLKPIQ-UHFFFAOYSA-N 0 0 196.633 2.500 50 0 AFAARN Cc1cc(C)c(C)c(N(C)C)c1C 71404341 343552574 /nfs/dbraw/zinc/55/25/74/343552574.db2.gz YPMRGWKUFABPDN-UHFFFAOYSA-N 0 0 177.291 2.986 50 0 AFAARN C[C@H]1Cc2cc(Cl)ccc2N1 71484194 343553509 /nfs/dbraw/zinc/55/35/09/343553509.db2.gz LFMPGQVKFLTDCT-LURJTMIESA-N 0 0 167.639 2.697 50 0 in-vitro AFAARN Cc1ccnc(OC(C)(C)C)c1 74934338 343575111 /nfs/dbraw/zinc/57/51/11/343575111.db2.gz JXHLMXJCENWTKD-UHFFFAOYSA-N 0 0 165.236 2.567 50 0 in-vitro AFAARN CC1(NC(=O)CCC2CCCC2)CC1 76017191 343579398 /nfs/dbraw/zinc/57/93/98/343579398.db2.gz YRRHDGBEEVILOH-UHFFFAOYSA-N 0 0 195.306 2.626 50 0 AFAARN CC[C@@H]1CCCN1C(=O)OC(C)(C)C 82610532 343608017 /nfs/dbraw/zinc/60/80/17/343608017.db2.gz JWPIUFHZDRAHKC-SECBINFHSA-N 0 0 199.294 2.796 50 0 AFAARN Cc1cccc2c1[C@H](C)C[C@@H]2O 82618407 343608097 /nfs/dbraw/zinc/60/80/97/343608097.db2.gz WIEMTFAKDUDBLL-SCZZXKLOSA-N 0 0 162.232 2.536 50 0 in-vitro AFAARN CC(C)[C@H]1C[C@H](O)c2ccccc21 82618528 343608134 /nfs/dbraw/zinc/60/81/34/343608134.db2.gz UAUSFZLVYDLYSY-NEPJUHHUSA-N 0 0 176.259 2.863 50 0 AFAARN Cc1nc(Cl)cc(-c2ccco2)n1 84025959 343629589 /nfs/dbraw/zinc/62/95/89/343629589.db2.gz BLDDCNKFHYWKAO-UHFFFAOYSA-N 0 0 194.621 2.698 50 0 AFAARN Cc1nc(-c2ccco2)cs1 84846946 343637974 /nfs/dbraw/zinc/63/79/74/343637974.db2.gz AGIHEIJGDJIILG-UHFFFAOYSA-N 0 0 165.217 2.712 50 0 AFAARN Cc1ccc(Cl)c(CO)c1Cl 85210413 343641424 /nfs/dbraw/zinc/64/14/24/343641424.db2.gz CYPLSIRGEFFQAL-UHFFFAOYSA-N 0 0 191.057 2.794 50 0 AFAARN CC(C)c1ccc(F)cc1N 85398992 343643642 /nfs/dbraw/zinc/64/36/42/343643642.db2.gz UQWXLYSGVCNXFC-UHFFFAOYSA-N 0 0 153.200 2.531 50 0 AFAARN CCCCOc1c(C)cccc1N 85477202 343644165 /nfs/dbraw/zinc/64/41/65/343644165.db2.gz PLAKKGDMLKSGCE-UHFFFAOYSA-N 0 0 179.263 2.756 50 0 in-vitro AFAARN Cc1nc2c(N)c(Cl)ccc2s1 85436315 343644186 /nfs/dbraw/zinc/64/41/86/343644186.db2.gz YVPRZICWZISZCJ-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 in-vitro AFAARN Cc1cccc(N)c1OCC(C)C 85477230 343644193 /nfs/dbraw/zinc/64/41/93/343644193.db2.gz MCJJKFPXMTVJBY-UHFFFAOYSA-N 0 0 179.263 2.612 50 0 in-vitro AFAARN Cc1ccc(F)c2[nH]ccc12 89204635 343673280 /nfs/dbraw/zinc/67/32/80/343673280.db2.gz KSYWTQMQDCCDNG-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN Cc1ccc(OC(C)C)cc1C=O 90413114 343675778 /nfs/dbraw/zinc/67/57/78/343675778.db2.gz ZARSRZJKEYCAHR-UHFFFAOYSA-N 0 0 178.231 2.595 50 0 in-vitro AFAARN Cc1cc(O)cc(C(F)(F)F)c1F 91252066 343676957 /nfs/dbraw/zinc/67/69/57/343676957.db2.gz ZYLHFHFPFCTERO-UHFFFAOYSA-N 0 0 194.127 2.859 50 0 AFAARN Cc1cc2cc(F)ccc2cn1 95495974 343683881 /nfs/dbraw/zinc/68/38/81/343683881.db2.gz VOPGKTCXFTUWMT-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN O=c1cccc2cc[nH]c(Cl)c1-2 95628657 343684397 /nfs/dbraw/zinc/68/43/97/343684397.db2.gz FWRDHJBPGUUWIG-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN CC1(C)CCNc2cc(F)ccc21 95635194 343684945 /nfs/dbraw/zinc/68/49/45/343684945.db2.gz KTAVEICIDOECMM-UHFFFAOYSA-N 0 0 179.238 2.919 50 0 AFAARN Cc1c[nH]c2nc(Cl)ccc12 95644165 343685482 /nfs/dbraw/zinc/68/54/82/343685482.db2.gz RIHKOAJIJRLNRS-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN CC(C)Oc1cc(O)ccc1Cl 95710675 343686007 /nfs/dbraw/zinc/68/60/07/343686007.db2.gz IVQOVFKLNNLHQC-UHFFFAOYSA-N 0 0 186.638 2.833 50 0 AFAARN Cc1ccc(-c2ncccc2N)s1 95942504 343692423 /nfs/dbraw/zinc/69/24/23/343692423.db2.gz KEMMXGKLWOKEDF-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN C1=CCC(c2nc3ccccc3[nH]2)=C1 98074342 343704785 /nfs/dbraw/zinc/70/47/85/343704785.db2.gz JRRWUGFJWWLVBA-UHFFFAOYSA-N 0 0 182.226 2.906 50 0 AFAARN COc1ccc2cccc(Cl)c2n1 96675734 343700240 /nfs/dbraw/zinc/70/02/40/343700240.db2.gz DYRVAFIYJXVRLJ-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN Cc1cc(O)c(C(C)C)cc1O 100292063 343714828 /nfs/dbraw/zinc/71/48/28/343714828.db2.gz OQIOHYHRGZNZCW-UHFFFAOYSA-N 0 0 166.220 2.530 50 0 biogenic,in-vitro AFAARN Brc1ccc2oncc2c1 40448500 166009089 /nfs/dbraw/zinc/00/90/89/166009089.db2.gz XAGKLUNARLSYDT-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1cncc(C2CC2)c1 51951678 166009123 /nfs/dbraw/zinc/00/91/23/166009123.db2.gz SZQYSKHKTIIDKN-UHFFFAOYSA-N 0 0 198.063 2.722 50 0 in-vitro AFAARN Brc1cccs1 1673392 166009152 /nfs/dbraw/zinc/00/91/52/166009152.db2.gz TUCRZHGAIRVWTI-UHFFFAOYSA-N 0 0 163.039 2.511 50 0 in-vitro AFAARN Brc1ccc2ccoc2n1 238023825 166009193 /nfs/dbraw/zinc/00/91/93/166009193.db2.gz QFRARBIMVOZNPQ-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 AFAARN Brc1ccncc1C1CC1 72192693 166009265 /nfs/dbraw/zinc/00/92/65/166009265.db2.gz KGXWXQPTLAZJLH-UHFFFAOYSA-N 0 0 198.063 2.722 50 0 AFAARN Brc1cccc2oncc12 71787934 166009275 /nfs/dbraw/zinc/00/92/75/166009275.db2.gz WPERWOJBMXTKKG-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1ccnc(C2CC2)c1 42750204 166009280 /nfs/dbraw/zinc/00/92/80/166009280.db2.gz NPUZZKZKHYZOEJ-UHFFFAOYSA-N 0 0 198.063 2.722 50 0 in-vitro AFAARN Brc1ccc2conc2c1 95709623 166009311 /nfs/dbraw/zinc/00/93/11/166009311.db2.gz XFJAECNYWJDKBG-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1ccc2nocc2c1 82384706 166009315 /nfs/dbraw/zinc/00/93/15/166009315.db2.gz BYRDYQPSBPNVOB-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 AFAARN Brc1coc2ccncc12 32302097 166009484 /nfs/dbraw/zinc/00/94/84/166009484.db2.gz NGAUYIAIKJKRLN-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1ccc2ncoc2c1 2598024 166009523 /nfs/dbraw/zinc/00/95/23/166009523.db2.gz YXVFVHLEIBLKCA-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1cccc2c1CCC2 82385398 166009721 /nfs/dbraw/zinc/00/97/21/166009721.db2.gz JCQMGSFTMQWFPE-UHFFFAOYSA-N 0 0 197.075 2.938 50 0 in-vitro AFAARN Brc1cccc([C@H]2CO2)c1 6092321 166009822 /nfs/dbraw/zinc/00/98/22/166009822.db2.gz YUPLJNGZNHMXGM-MRVPVSSYSA-N 0 0 199.047 2.520 50 0 in-vitro AFAARN Brc1nc2ccccc2o1 34286519 166009843 /nfs/dbraw/zinc/00/98/43/166009843.db2.gz ZMSUVHHASUJZNH-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1ccccc1[C@@H]1CO1 22166465 166009846 /nfs/dbraw/zinc/00/98/46/166009846.db2.gz ZHYZZBGVWDYSEW-QMMMGPOBSA-N 0 0 199.047 2.520 50 0 in-vitro AFAARN Brc1ncccc1C1CC1 91363987 166009852 /nfs/dbraw/zinc/00/98/52/166009852.db2.gz JISKHOYTVQBMNW-UHFFFAOYSA-N 0 0 198.063 2.722 50 0 in-vitro AFAARN Brc1ccc2cc[nH]c2c1 39643 166009860 /nfs/dbraw/zinc/00/98/60/166009860.db2.gz MAWGHOPSCKCTPA-UHFFFAOYSA-N 0 0 196.047 2.930 50 0 in-vitro AFAARN Brc1ccc2cnoc2c1 71787946 166009864 /nfs/dbraw/zinc/00/98/64/166009864.db2.gz QHNORIBEFNHZMQ-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1cncc2ccoc12 82384708 166009873 /nfs/dbraw/zinc/00/98/73/166009873.db2.gz JMMYOTFMNBWDNZ-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1ccccc1[C@H]1CO1 22166468 166009910 /nfs/dbraw/zinc/00/99/10/166009910.db2.gz ZHYZZBGVWDYSEW-MRVPVSSYSA-N 0 0 199.047 2.520 50 0 in-vitro AFAARN Brc1ccc2ocnc2c1 2383978 166009926 /nfs/dbraw/zinc/00/99/26/166009926.db2.gz PGOGTWDYLFKOHI-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 AFAARN Brc1cccc2ocnc12 66338840 166009964 /nfs/dbraw/zinc/00/99/64/166009964.db2.gz WFIQVHAZXAORPG-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1cnc2ccoc2c1 35270604 166010025 /nfs/dbraw/zinc/01/00/25/166010025.db2.gz JGFXSVJDCAIQJE-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1cccnc1C1CC1 95829942 166010070 /nfs/dbraw/zinc/01/00/70/166010070.db2.gz XYNYKZSFFFJHQQ-UHFFFAOYSA-N 0 0 198.063 2.722 50 0 AFAARN Brc1cccc2cnoc12 71790838 166010213 /nfs/dbraw/zinc/01/02/13/166010213.db2.gz VPBZAQSRLLWRSX-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1cccc2cc[nH]c12 403203 166010295 /nfs/dbraw/zinc/01/02/95/166010295.db2.gz RDSVSEFWZUWZHW-UHFFFAOYSA-N 0 0 196.047 2.930 50 0 in-vitro AFAARN Brc1ccsc1 1626895 166010320 /nfs/dbraw/zinc/01/03/20/166010320.db2.gz XCMISAPCWHTVNG-UHFFFAOYSA-N 0 0 163.039 2.511 50 0 in-vitro AFAARN Brc1cccc2[nH]ccc12 39644 166010369 /nfs/dbraw/zinc/01/03/69/166010369.db2.gz GRJZJFUBQYULKL-UHFFFAOYSA-N 0 0 196.047 2.930 50 0 in-vitro AFAARN Brc1cccc2ncoc12 62522403 166010404 /nfs/dbraw/zinc/01/04/04/166010404.db2.gz IGYSQBXPJOGYML-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN Brc1coc2cccnc12 32302095 166010480 /nfs/dbraw/zinc/01/04/80/166010480.db2.gz KHMAAFDMZSYVEF-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 AFAARN Brc1cccc([C@@H]2CO2)c1 6092318 166010608 /nfs/dbraw/zinc/01/06/08/166010608.db2.gz YUPLJNGZNHMXGM-QMMMGPOBSA-N 0 0 199.047 2.520 50 0 in-vitro AFAARN Brc1cnc2occc2c1 39169023 166010664 /nfs/dbraw/zinc/01/06/64/166010664.db2.gz ILFJFOMSHYIUTA-UHFFFAOYSA-N 0 0 198.019 2.590 50 0 in-vitro AFAARN C(=C/c1ncc[nH]1)\c1ccccc1 5606662 166043376 /nfs/dbraw/zinc/04/33/76/166043376.db2.gz OPHSKKPSEMOQLM-VOTSOKGWSA-N 0 0 170.215 2.580 50 0 AFAARN C(=C/[C@@H]1CCCO1)\c1ccccc1 5680733 166043716 /nfs/dbraw/zinc/04/37/16/166043716.db2.gz MZGMTIBYFDHKAS-BCPZQOPPSA-N 0 0 174.243 2.879 50 0 AFAARN C(=C/c1csnn1)\c1ccccc1 4013151 166043888 /nfs/dbraw/zinc/04/38/88/166043888.db2.gz LLWUWMROYZSXNO-VOTSOKGWSA-N 0 0 188.255 2.709 50 0 AFAARN C(=C/c1ccco1)\c1ccccn1 5162945 166044304 /nfs/dbraw/zinc/04/43/04/166044304.db2.gz UQKAWCFMOSMMKN-VOTSOKGWSA-N 0 0 171.199 2.845 50 0 AFAARN C(=C/c1ccccn1)\c1ccncc1 4506021 166044430 /nfs/dbraw/zinc/04/44/30/166044430.db2.gz RETWYDZOYDJBIX-SNAWJCMRSA-N 0 0 182.226 2.647 50 0 AFAARN C(=C/c1cccs1)\C1=NCCS1 38416561 166044683 /nfs/dbraw/zinc/04/46/83/166044683.db2.gz XZZMLTKOJNMECQ-ONEGZZNKSA-N 0 0 195.312 2.907 50 0 AFAARN C(=C/c1cccnc1)\c1ccncc1 13208882 166044716 /nfs/dbraw/zinc/04/47/16/166044716.db2.gz LELJBILQTLAIMQ-ONEGZZNKSA-N 0 0 182.226 2.647 50 0 in-vitro AFAARN C(=C/c1ncccn1)\c1ccccc1 12410158 166044926 /nfs/dbraw/zinc/04/49/26/166044926.db2.gz JVOZXKIBCDWEKA-BQYQJAHWSA-N 0 0 182.226 2.647 50 0 AFAARN C(=C/[C@H]1CCCO1)\c1ccccc1 5680750 166044957 /nfs/dbraw/zinc/04/49/57/166044957.db2.gz MZGMTIBYFDHKAS-IDVQTMNDSA-N 0 0 174.243 2.879 50 0 AFAARN C(=C/c1ccccn1)\c1cccnc1 4558834 166044962 /nfs/dbraw/zinc/04/49/62/166044962.db2.gz AUXDIUGCNUFQEM-VOTSOKGWSA-N 0 0 182.226 2.647 50 0 in-vitro AFAARN C(=C/c1ccncn1)\c1ccccc1 25494410 166045007 /nfs/dbraw/zinc/04/50/07/166045007.db2.gz IQRWJYZHFFPIKP-VOTSOKGWSA-N 0 0 182.226 2.647 50 0 in-vitro AFAARN C(=C/c1ccccn1)\c1ccccn1 3877523 166045052 /nfs/dbraw/zinc/04/50/52/166045052.db2.gz HKEOCEQLCZEBMK-BQYQJAHWSA-N 0 0 182.226 2.647 50 0 in-vitro AFAARN C(=C/c1ccncc1)\c1ccncc1 12341385 166045068 /nfs/dbraw/zinc/04/50/68/166045068.db2.gz MGFJDEHFNMWYBD-OWOJBTEDSA-N 0 0 182.226 2.647 50 0 AFAARN C(=C\c1cccnc1)\c1ccncc1 4558875 166046954 /nfs/dbraw/zinc/04/69/54/166046954.db2.gz LELJBILQTLAIMQ-ARJAWSKDSA-N 0 0 182.226 2.647 50 0 AFAARN C(=C\c1ccccn1)\c1ccncc1 4707457 166047552 /nfs/dbraw/zinc/04/75/52/166047552.db2.gz RETWYDZOYDJBIX-PLNGDYQASA-N 0 0 182.226 2.647 50 0 AFAARN C/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-] 97928 166048347 /nfs/dbraw/zinc/04/83/47/166048347.db2.gz ABSQKQKOEFDZTI-SREVYHEPSA-N 0 0 197.621 2.978 50 0 AFAARN C/C(=C/c1cccc(C)c1)[N+](=O)[O-] 83253504 166048921 /nfs/dbraw/zinc/04/89/21/166048921.db2.gz SBEPUGJNPLSOKB-CLFYSBASSA-N 0 0 177.203 2.633 50 0 AFAARN C/C(=C\C=C\c1ccccc1)[N+](=O)[O-] 71774096 166049394 /nfs/dbraw/zinc/04/93/94/166049394.db2.gz ZUWHBNRDBHADEN-NXZHAISVSA-N 0 0 189.214 2.880 50 0 AFAARN C/C(=C\c1cccc(Cl)c1)[N+](=O)[O-] 21304230 166051123 /nfs/dbraw/zinc/05/11/23/166051123.db2.gz PSURUZUUDGZDKD-FNORWQNLSA-N 0 0 197.621 2.978 50 0 AFAARN C/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-] 4709219 166052356 /nfs/dbraw/zinc/05/23/56/166052356.db2.gz ABSQKQKOEFDZTI-VOTSOKGWSA-N 0 0 197.621 2.978 50 0 in-vitro AFAARN C/C(F)=C(/Cl)C(F)(F)F 71790168 166057717 /nfs/dbraw/zinc/05/77/17/166057717.db2.gz RDZGKBDJFRDSAK-IHWYPQMZSA-N 0 0 162.513 2.989 50 0 in-vitro AFAARN C/C(Cl)=C/Cn1nc(C)cc1C 12341739 166057856 /nfs/dbraw/zinc/05/78/56/166057856.db2.gz GLEAUXDLELZNMV-DAXSKMNVSA-N 0 0 184.670 2.643 50 0 AFAARN C/C=C(\C)C(C)(C)C 1699406 166058642 /nfs/dbraw/zinc/05/86/42/166058642.db2.gz FZQMZRXKWHQJAG-VOTSOKGWSA-N 0 0 112.216 2.999 50 0 AFAARN C/C=C(\C)C(C)C 1699526 166058726 /nfs/dbraw/zinc/05/87/26/166058726.db2.gz PPBWEVVDSRKEIK-FNORWQNLSA-N 0 0 98.189 2.609 50 0 in-vitro AFAARN C/C=C(\C)[C@@H]1CCC(C)(C)O1 4521743 166059158 /nfs/dbraw/zinc/05/91/58/166059158.db2.gz LPEYLSKLVYWOEQ-QRJSTWQJSA-N 0 0 154.253 2.910 50 0 AFAARN C/C=C(\C)C(=O)OCC/C=C\CC 14438713 166059284 /nfs/dbraw/zinc/05/92/84/166059284.db2.gz JNWQKXUWZWKUAY-JQEGGOPCSA-N 0 0 182.263 2.852 50 0 endogenous,in-man AFAARN C/C=C(\C)[C@H]1CCC(C)(C)O1 2562436 166059305 /nfs/dbraw/zinc/05/93/05/166059305.db2.gz LPEYLSKLVYWOEQ-WHXYTISESA-N 0 0 154.253 2.910 50 0 AFAARN C/C=C(\C)C(=O)OCCC(C)C 2566027 166059632 /nfs/dbraw/zinc/05/96/32/166059632.db2.gz ZARFDQHJMNVNLE-WEVVVXLNSA-N 0 0 170.252 2.542 50 0 AFAARN C/C=C(\C)C(=O)OCc1ccccc1 1695462 166059641 /nfs/dbraw/zinc/05/96/41/166059641.db2.gz QRGSTISKDZCDHV-XCVCLJGOSA-N 0 0 190.242 2.696 50 0 endogenous,in-man AFAARN C/C=C(\Cl)CC 78468598 166060325 /nfs/dbraw/zinc/06/03/25/166060325.db2.gz VSQKJRIDGSFPSI-HYXAFXHYSA-N 0 0 104.580 2.539 50 0 AFAARN C/C=C/C=C/[C@H](O)Cc1ccccc1 39303950 166060690 /nfs/dbraw/zinc/06/06/90/166060690.db2.gz YHPLTTZRAFLXQD-UMAIXTMJSA-N 0 0 188.270 2.722 50 0 AFAARN C/C=C/C=C/[C@@H](O)Cc1ccccc1 39303952 166060929 /nfs/dbraw/zinc/06/09/29/166060929.db2.gz YHPLTTZRAFLXQD-DFKRXKQASA-N 0 0 188.270 2.722 50 0 AFAARN C/C=C/C=C/C(=O)Nc1ccccc1 20028308 166060941 /nfs/dbraw/zinc/06/09/41/166060941.db2.gz CTUGPZWRPKLTPL-XPQLPGEHSA-N 0 0 187.242 2.757 50 0 AFAARN C/C=C/CNc1ccc(C)cc1 1690100 166062616 /nfs/dbraw/zinc/06/26/16/166062616.db2.gz JHEPPYHYYIYFQJ-ONEGZZNKSA-N 0 0 161.248 2.983 50 0 AFAARN C/C=C/COc1ccccc1 2167115 166062706 /nfs/dbraw/zinc/06/27/06/166062706.db2.gz USBQRZMRUABNHR-NSCUHMNNSA-N 0 0 148.205 2.642 50 0 AFAARN C/C=C/CNc1ccccc1 1690124 166062719 /nfs/dbraw/zinc/06/27/19/166062719.db2.gz OBMBFSOIBAWLEJ-NSCUHMNNSA-N 0 0 147.221 2.675 50 0 AFAARN C/C=C/CP(=O)(OCC)OCC 2563918 166063212 /nfs/dbraw/zinc/06/32/12/166063212.db2.gz KGWLPYVMUWAOJC-QPJJXVBHSA-N 0 0 192.195 2.829 50 0 AFAARN C/C=C/COC(=O)Nc1ccccc1 2167676 166063339 /nfs/dbraw/zinc/06/33/39/166063339.db2.gz XSKLUNLMKNMXFF-NSCUHMNNSA-N 0 0 191.230 2.811 50 0 AFAARN C/C=C/C[C@H](C)CC 2600015 166064198 /nfs/dbraw/zinc/06/41/98/166064198.db2.gz VIHUHUGDEZCPDK-YZCDNWJKSA-N 0 0 112.216 2.999 50 0 in-vitro AFAARN C/C=C/C[C@@H](C)CC 83312473 166064301 /nfs/dbraw/zinc/06/43/01/166064301.db2.gz VIHUHUGDEZCPDK-JQTRYQTASA-N 0 0 112.216 2.999 50 0 in-vitro AFAARN C/C=C/[C@H](C)CC 1699393 166065200 /nfs/dbraw/zinc/06/52/00/166065200.db2.gz MBNDKEPQUVZHCM-PTYLAXBQSA-N 0 0 98.189 2.609 50 0 in-vitro AFAARN C/C=C/[C@@H](C)CC 1699395 166065572 /nfs/dbraw/zinc/06/55/72/166065572.db2.gz MBNDKEPQUVZHCM-KNIZRNDPSA-N 0 0 98.189 2.609 50 0 in-vitro AFAARN C/C=C/Cc1ccccc1O 1868609 166065933 /nfs/dbraw/zinc/06/59/33/166065933.db2.gz VOYINLLVQMIKBT-NSCUHMNNSA-N 0 0 148.205 2.511 50 0 AFAARN C/C=C/[C@H](O)C1CCCCC1 1765520 166066131 /nfs/dbraw/zinc/06/61/31/166066131.db2.gz WZIIBXRIIUAFOT-LFKJVQOCSA-N 0 0 154.253 2.504 50 0 in-vitro AFAARN C/C=C/[C@@H](O)C1CCCCC1 1765523 166066277 /nfs/dbraw/zinc/06/62/77/166066277.db2.gz WZIIBXRIIUAFOT-GCEAOBNSSA-N 0 0 154.253 2.504 50 0 in-vitro AFAARN C/C=C1\CCCC[C@@H]1C[C@H](C)O 43762942 166066441 /nfs/dbraw/zinc/06/64/41/166066441.db2.gz LMFOLYNYSCLXJH-YFYBEHMCSA-N 0 0 168.280 2.894 50 0 AFAARN C/C=C1\CCCC[C@H]1C[C@@H](C)O 43762941 166066458 /nfs/dbraw/zinc/06/64/58/166066458.db2.gz LMFOLYNYSCLXJH-SOSIVERLSA-N 0 0 168.280 2.894 50 0 AFAARN C/C=C/c1ccc(OC)c(OC)c1 404370 166066762 /nfs/dbraw/zinc/06/67/62/166066762.db2.gz NNWHUJCUHAELCL-SNAWJCMRSA-N 0 0 178.231 2.737 50 0 biogenic,in-vitro AFAARN C/C=C1\CCCC[C@@H]1C[C@@H](C)O 43762940 166066967 /nfs/dbraw/zinc/06/69/67/166066967.db2.gz LMFOLYNYSCLXJH-XMJCYBDTSA-N 0 0 168.280 2.894 50 0 AFAARN C/C=C/c1ccccc1 1692469 166067130 /nfs/dbraw/zinc/06/71/30/166067130.db2.gz QROGIFZRVHSFLM-QHHAFSJGSA-N 0 0 118.179 2.720 50 0 in-vitro AFAARN C/C=C/c1ccc(OCC)c(O)c1 12410579 166067137 /nfs/dbraw/zinc/06/71/37/166067137.db2.gz RADIRXJQODWKGQ-HWKANZROSA-N 0 0 178.231 2.824 50 0 endogenous,in-man AFAARN C/C=C1\C[C@H]2C=C[C@@H]1C2 8585907 166067239 /nfs/dbraw/zinc/06/72/39/166067239.db2.gz OJOWICOBYCXEKR-IUXJGCNLSA-N 0 0 120.195 2.529 50 0 AFAARN C/C=C/c1nc2ccccc2[nH]1 401952 166067481 /nfs/dbraw/zinc/06/74/81/166067481.db2.gz LGWRNIXKHGASPF-GORDUTHDSA-N 0 0 158.204 2.596 50 0 AFAARN C/C=C/c1ccc(OC)cc1 967630 166067512 /nfs/dbraw/zinc/06/75/12/166067512.db2.gz RUVINXPYWBROJD-ONEGZZNKSA-N 0 0 148.205 2.728 50 0 in-man,metabolite AFAARN C/C=C1\CCCC[C@H]1C[C@H](C)O 43762943 166067561 /nfs/dbraw/zinc/06/75/61/166067561.db2.gz LMFOLYNYSCLXJH-ACNRNRJBSA-N 0 0 168.280 2.894 50 0 AFAARN C/C=C1\C[C@@H]2C=C[C@H]1C2 1639815 166067661 /nfs/dbraw/zinc/06/76/61/166067661.db2.gz OJOWICOBYCXEKR-WHZSQGQPSA-N 0 0 120.195 2.529 50 0 AFAARN C/C=C\C(C)(C)C 71782809 166068302 /nfs/dbraw/zinc/06/83/02/166068302.db2.gz BIDIHFPLDRSAMB-WAYWQWQTSA-N 0 0 98.189 2.609 50 0 AFAARN C/C=C\[C@H](C)CC 71775221 166068923 /nfs/dbraw/zinc/06/89/23/166068923.db2.gz MBNDKEPQUVZHCM-FXXDRWHHSA-N 0 0 98.189 2.609 50 0 AFAARN C/C=C\c1ccc(OC)c(OC)c1 14680002 166069991 /nfs/dbraw/zinc/06/99/91/166069991.db2.gz NNWHUJCUHAELCL-PLNGDYQASA-N 0 0 178.231 2.737 50 0 endogenous,in-man AFAARN C/C=C\c1ccccc1 67803068 166070130 /nfs/dbraw/zinc/07/01/30/166070130.db2.gz QROGIFZRVHSFLM-KXFIGUGUSA-N 0 0 118.179 2.720 50 0 biogenic,in-vitro AFAARN C1=CCC23CC=CCC2(C1)COC3 45027666 166073595 /nfs/dbraw/zinc/07/35/95/166073595.db2.gz PELNDQLPVQXCQG-UHFFFAOYSA-N 0 0 176.259 2.689 50 0 AFAARN C1=CC2(CC2)c2ccccc21 68569613 166073646 /nfs/dbraw/zinc/07/36/46/166073646.db2.gz XTGPJCNIOPWATL-UHFFFAOYSA-N 0 0 142.201 2.745 50 0 AFAARN C1=CC2C=CC1c1ccccc12 1044202 166073775 /nfs/dbraw/zinc/07/37/75/166073775.db2.gz HQFAAEWHTFVMMR-UHFFFAOYSA-N 0 0 154.212 2.993 50 0 AFAARN C1=CC(CO[C@H]2CCCCO2)C=CC1 45027749 166073788 /nfs/dbraw/zinc/07/37/88/166073788.db2.gz HXVNBCRZRXGICM-LBPRGKRZSA-N 0 0 194.274 2.662 50 0 AFAARN C1=CCC/C=C/CC1 100004054 166073923 /nfs/dbraw/zinc/07/39/23/166073923.db2.gz VYXHVRARDIDEHS-FUPGCQEQSA-N 0 0 108.184 2.673 50 0 AFAARN C1=C2CC[C@@H]3C=C4CC[C@@H]1[C@@H]4[C@@H]23 216518416 166074311 /nfs/dbraw/zinc/07/43/11/166074311.db2.gz MJIHERHSZFWSLY-DZWYAWRYSA-N 0 0 158.244 2.919 50 0 AFAARN C1=C/CCCCCC/1 100026208 166074502 /nfs/dbraw/zinc/07/45/02/166074502.db2.gz URYYVOIYTNXXBN-OWOJBTEDSA-N 0 0 110.200 2.897 50 0 in-vitro AFAARN C1=CCC(OCc2ccccc2)C1 36436962 166074564 /nfs/dbraw/zinc/07/45/64/166074564.db2.gz ZLSJNMIPGGUJDC-UHFFFAOYSA-N 0 0 174.243 2.922 50 0 AFAARN C1=CC(CO[C@@H]2CCCCO2)C=CC1 45027748 166074585 /nfs/dbraw/zinc/07/45/85/166074585.db2.gz HXVNBCRZRXGICM-GFCCVEGCSA-N 0 0 194.274 2.662 50 0 AFAARN C1=C/CC/C=C/CC/1 49957373 166074684 /nfs/dbraw/zinc/07/46/84/166074684.db2.gz VYXHVRARDIDEHS-GQUYQXFZSA-N 0 0 108.184 2.673 50 0 AFAARN C1=C2CC[C@H]3C=C4CC[C@H]1[C@@H]4[C@@H]23 101082361 166074795 /nfs/dbraw/zinc/07/47/95/166074795.db2.gz MJIHERHSZFWSLY-PCVJXCOMSA-N 0 0 158.244 2.919 50 0 AFAARN C1=CCC2(CC1)CC2 71785565 166075012 /nfs/dbraw/zinc/07/50/12/166075012.db2.gz YDXJVXWWCWMZQA-UHFFFAOYSA-N 0 0 108.184 2.507 50 0 AFAARN C1=CCCCCCC1 43599124 166075331 /nfs/dbraw/zinc/07/53/31/166075331.db2.gz URYYVOIYTNXXBN-UHFFFAOYSA-N 0 0 110.200 2.897 50 0 in-vitro AFAARN C1=CC[C@@H](c2ccncc2)CC1 1081155 166075368 /nfs/dbraw/zinc/07/53/68/166075368.db2.gz USWHHVUCKNMIRS-SNVBAGLBSA-N 0 0 159.232 2.905 50 0 AFAARN C1=CC[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1 71791755 166075389 /nfs/dbraw/zinc/07/53/89/166075389.db2.gz YPOHZFOZYNRWKX-LMLFDSFASA-N 0 0 148.249 2.999 50 0 AFAARN C1=CCC[C@@H]2C[C@H]2CC1 104277051 166075464 /nfs/dbraw/zinc/07/54/64/166075464.db2.gz YWIJRSGCJZLJNV-RKDXNWHRSA-N 0 0 122.211 2.753 50 0 AFAARN C1=CCCC2(CC1)CCCO2 43198622 166075662 /nfs/dbraw/zinc/07/56/62/166075662.db2.gz XMKOOMNNPZKRFX-UHFFFAOYSA-N 0 0 152.237 2.666 50 0 AFAARN C1=CCC[C@H]2C[C@@H]2CC1 71785305 166075727 /nfs/dbraw/zinc/07/57/27/166075727.db2.gz YWIJRSGCJZLJNV-IUCAKERBSA-N 0 0 122.211 2.753 50 0 AFAARN C1=CCC[C@@H]2C[C@@H]2CC1 95884141 166075755 /nfs/dbraw/zinc/07/57/55/166075755.db2.gz YWIJRSGCJZLJNV-DTORHVGOSA-N 0 0 122.211 2.753 50 0 AFAARN C1=CCCCCC=C1 8373767 166075774 /nfs/dbraw/zinc/07/57/74/166075774.db2.gz RRKODOZNUZCUBN-UHFFFAOYSA-N 0 0 108.184 2.673 50 0 AFAARN C1=CCCCC/C=C/1 49952251 166076039 /nfs/dbraw/zinc/07/60/39/166076039.db2.gz RRKODOZNUZCUBN-WZNPJAPVSA-N 0 0 108.184 2.673 50 0 AFAARN C1=CCCC=CCC1 1690028 166076042 /nfs/dbraw/zinc/07/60/42/166076042.db2.gz VYXHVRARDIDEHS-UHFFFAOYSA-N 0 0 108.184 2.673 50 0 in-vitro AFAARN C1=CC[C@@H]2CC=C[C@@H]2C1 1849918 166076050 /nfs/dbraw/zinc/07/60/50/166076050.db2.gz UFERIGCCDYCZLN-DTWKUNHWSA-N 0 0 120.195 2.529 50 0 in-vitro AFAARN C1=CC[C@@H]2[C@@H](C1)[C@H]1CC[C@@H]2C1 95878022 166076084 /nfs/dbraw/zinc/07/60/84/166076084.db2.gz YPOHZFOZYNRWKX-VLEAKVRGSA-N 0 0 148.249 2.999 50 0 AFAARN C1=CC[C@@H]2CC=C[C@H]2C1 1849920 166076271 /nfs/dbraw/zinc/07/62/71/166076271.db2.gz UFERIGCCDYCZLN-RKDXNWHRSA-N 0 0 120.195 2.529 50 0 in-vitro AFAARN C1=CC[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1 2530723 166076318 /nfs/dbraw/zinc/07/63/18/166076318.db2.gz YPOHZFOZYNRWKX-CKIJPRSSSA-N 0 0 148.249 2.999 50 0 AFAARN C1=CC[C@H]2C=CC[C@@H]2C1 1849916 166076337 /nfs/dbraw/zinc/07/63/37/166076337.db2.gz UFERIGCCDYCZLN-IUCAKERBSA-N 0 0 120.195 2.529 50 0 in-vitro AFAARN C1=CCCCCC1 54962118 166076612 /nfs/dbraw/zinc/07/66/12/166076612.db2.gz ZXIJMRYMVAMXQP-UHFFFAOYSA-N 0 0 96.173 2.507 50 0 in-vitro AFAARN C1=CC[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2C1 95878020 166076880 /nfs/dbraw/zinc/07/68/80/166076880.db2.gz YPOHZFOZYNRWKX-DTIDVZRVSA-N 0 0 148.249 2.999 50 0 AFAARN C1=CC[C@H](c2ccncc2)CC1 1081156 166076885 /nfs/dbraw/zinc/07/68/85/166076885.db2.gz USWHHVUCKNMIRS-JTQLQIEISA-N 0 0 159.232 2.905 50 0 AFAARN C1=CC[C@H]2CC=C[C@H]2C1 1849919 166076963 /nfs/dbraw/zinc/07/69/63/166076963.db2.gz UFERIGCCDYCZLN-BDAKNGLRSA-N 0 0 120.195 2.529 50 0 in-vitro AFAARN C1=C[C@@H]2C[C@H]1[C@H]1[C@@H]3CC[C@@H](C3)[C@H]21 96328105 166077306 /nfs/dbraw/zinc/07/73/06/166077306.db2.gz XBFJAVXCNXDMBH-DOUOGLJNSA-N 0 0 160.260 2.855 50 0 in-vitro AFAARN C1=C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@H]2CC[C@@H]1C2 2558651 166077354 /nfs/dbraw/zinc/07/73/54/166077354.db2.gz XBFJAVXCNXDMBH-KUDAMMAASA-N 0 0 160.260 2.855 50 0 in-vitro AFAARN C1=C[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1 71786939 166077582 /nfs/dbraw/zinc/07/75/82/166077582.db2.gz HANKSFAYJLDDKP-SGIHWFKDSA-N 0 0 134.222 2.609 50 0 AFAARN C1=CO[C@H](OCc2ccccc2)C=C1 409981 166077649 /nfs/dbraw/zinc/07/76/49/166077649.db2.gz ARNNKCKVDWXMPT-GFCCVEGCSA-N 0 0 188.226 2.629 50 0 AFAARN C1=C[C@@H]2C[C@H]1[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]12 96328104 166077671 /nfs/dbraw/zinc/07/76/71/166077671.db2.gz XBFJAVXCNXDMBH-WAODVVSYSA-N 0 0 160.260 2.855 50 0 in-vitro AFAARN C1=C[C@@H](c2cccnc2)CCC1 39647766 166077728 /nfs/dbraw/zinc/07/77/28/166077728.db2.gz GMNKHDBVZOCVGS-SNVBAGLBSA-N 0 0 159.232 2.905 50 0 AFAARN C1=C[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32 101140036 166078510 /nfs/dbraw/zinc/07/85/10/166078510.db2.gz VVQPGPGAEHQIBD-YNFQOJQRSA-N 0 0 134.222 2.609 50 0 AFAARN C1=C[C@@H]2C[C@H]1[C@H]1[C@H]2[C@H]2CC[C@@H]1C2 96328103 166078511 /nfs/dbraw/zinc/07/85/11/166078511.db2.gz XBFJAVXCNXDMBH-AFTWZWCASA-N 0 0 160.260 2.855 50 0 in-vitro AFAARN C1=CO[C@@H](OCc2ccccc2)C=C1 409980 166078556 /nfs/dbraw/zinc/07/85/56/166078556.db2.gz ARNNKCKVDWXMPT-LBPRGKRZSA-N 0 0 188.226 2.629 50 0 AFAARN C1=C[C@@H](c2ccccn2)CCC1 39273682 166078567 /nfs/dbraw/zinc/07/85/67/166078567.db2.gz FKSFVJLLSHTOTH-SNVBAGLBSA-N 0 0 159.232 2.905 50 0 AFAARN C1=C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1 1590028 166078639 /nfs/dbraw/zinc/07/86/39/166078639.db2.gz HANKSFAYJLDDKP-JLIMGVALSA-N 0 0 134.222 2.609 50 0 AFAARN C1=C[C@H](c2ccccn2)CCC1 39273681 166079007 /nfs/dbraw/zinc/07/90/07/166079007.db2.gz FKSFVJLLSHTOTH-JTQLQIEISA-N 0 0 159.232 2.905 50 0 AFAARN C1=C[C@H]2C[C@H]2CCCC1 96328975 166079284 /nfs/dbraw/zinc/07/92/84/166079284.db2.gz DFBZILPYKSEQDY-DTWKUNHWSA-N 0 0 122.211 2.753 50 0 AFAARN C1=C\C/C=C\C/C=C\C/1 100940868 166079287 /nfs/dbraw/zinc/07/92/87/166079287.db2.gz CDCDYENGTKUCSR-UAOXYDSYSA-N 0 0 120.195 2.839 50 0 AFAARN C1=Cc2ccccc2NCC1 23671980 166079297 /nfs/dbraw/zinc/07/92/97/166079297.db2.gz WSSWXGZEJNNFSN-UHFFFAOYSA-N 0 0 145.205 2.515 50 0 in-vitro AFAARN C1=C[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1 113310709 166079310 /nfs/dbraw/zinc/07/93/10/166079310.db2.gz HANKSFAYJLDDKP-JXUBOQSCSA-N 0 0 134.222 2.609 50 0 AFAARN C1=C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 98177029 166079642 /nfs/dbraw/zinc/07/96/42/166079642.db2.gz HANKSFAYJLDDKP-QCLAVDOMSA-N 0 0 134.222 2.609 50 0 AFAARN C1=C[C@H](c2cccnc2)CCC1 39647765 166079819 /nfs/dbraw/zinc/07/98/19/166079819.db2.gz GMNKHDBVZOCVGS-JTQLQIEISA-N 0 0 159.232 2.905 50 0 AFAARN C1=Cc2ccccc2CC1 49771086 166080112 /nfs/dbraw/zinc/08/01/12/166080112.db2.gz KEIFWROAQVVDBN-UHFFFAOYSA-N 0 0 130.190 2.646 50 0 in-vitro AFAARN C1=C[C@H]2CCC[C@@H](C=C1)C2 71786007 166080190 /nfs/dbraw/zinc/08/01/90/166080190.db2.gz RMKPUMYHPOBHTI-AOOOYVTPSA-N 0 0 134.222 2.919 50 0 AFAARN C1C2CC3CC1CC(C2)C3 1271109 166084252 /nfs/dbraw/zinc/08/42/52/166084252.db2.gz ORILYTVJVMAKLC-UHFFFAOYSA-N 0 0 136.238 2.833 50 0 in-vivo AFAARN C1CC2CCC3CCC1C23 1722023 166085893 /nfs/dbraw/zinc/08/58/93/166085893.db2.gz MVMFUXACHPDDMY-UHFFFAOYSA-N 0 0 136.238 2.833 50 0 AFAARN C1CCC(CCC2OCCO2)CC1 494204 166087364 /nfs/dbraw/zinc/08/73/64/166087364.db2.gz VHRVDEZBJOARMF-UHFFFAOYSA-N 0 0 184.279 2.720 50 0 AFAARN C1CCCCCC1 44307996 166089259 /nfs/dbraw/zinc/08/92/59/166089259.db2.gz DMEGYFMYUHOHGS-UHFFFAOYSA-N 0 0 98.189 2.731 50 0 in-vitro AFAARN C1CCC2(CC1)NN=C1CCCC[C@H]12 3885671 166089627 /nfs/dbraw/zinc/08/96/27/166089627.db2.gz PFVWRDDUHXEPTM-SNVBAGLBSA-N 0 0 192.306 2.839 50 0 in-vitro AFAARN C1CCC2(CC1)NN=C1CCCC[C@@H]12 3885672 166090070 /nfs/dbraw/zinc/09/00/70/166090070.db2.gz PFVWRDDUHXEPTM-JTQLQIEISA-N 0 0 192.306 2.839 50 0 in-vitro AFAARN C1CC[C@@H]2CCC[C@@H]2C1 64624841 166093054 /nfs/dbraw/zinc/09/30/54/166093054.db2.gz BNRNAKTVFSZAFA-DTORHVGOSA-N 0 0 124.227 2.977 50 0 in-vitro AFAARN C1CC[C@H]2C[C@H]2[C@H]2C[C@@H]2C1 71785955 166093127 /nfs/dbraw/zinc/09/31/27/166093127.db2.gz RYKKPRYFAPLJIH-AATLWQCWSA-N 0 0 136.238 2.833 50 0 AFAARN C1CC[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C1 71785954 166093185 /nfs/dbraw/zinc/09/31/85/166093185.db2.gz RYKKPRYFAPLJIH-FIRGSJFUSA-N 0 0 136.238 2.833 50 0 AFAARN C1CC[C@H]2C[C@H]2[C@@H]2C[C@@H]2C1 71785957 166093417 /nfs/dbraw/zinc/09/34/17/166093417.db2.gz RYKKPRYFAPLJIH-AXTSPUMRSA-N 0 0 136.238 2.833 50 0 AFAARN C1CC[C@@H]2CCC[C@H]2C1 1708018 166093887 /nfs/dbraw/zinc/09/38/87/166093887.db2.gz BNRNAKTVFSZAFA-RKDXNWHRSA-N 0 0 124.227 2.977 50 0 in-vitro AFAARN C1CC[C@@H]2C[C@H]2[C@@H]2C[C@@H]2C1 71785956 166094334 /nfs/dbraw/zinc/09/43/34/166094334.db2.gz RYKKPRYFAPLJIH-UTINFBMNSA-N 0 0 136.238 2.833 50 0 AFAARN C1CC[C@H]2CCC[C@@H]2C1 1708017 166094546 /nfs/dbraw/zinc/09/45/46/166094546.db2.gz BNRNAKTVFSZAFA-IUCAKERBSA-N 0 0 124.227 2.977 50 0 in-vitro AFAARN C1C[C@@H]2C[C@@H]2CC[C@@H]2C[C@H]12 253588738 166107074 /nfs/dbraw/zinc/10/70/74/166107074.db2.gz QFNRBEUEKKYIGV-FIRGSJFUSA-N 0 0 136.238 2.833 50 0 AFAARN C1C[C@@H]2C[C@H]2CC[C@@H]2C[C@H]12 253588739 166107613 /nfs/dbraw/zinc/10/76/13/166107613.db2.gz QFNRBEUEKKYIGV-KYXWUPHJSA-N 0 0 136.238 2.833 50 0 AFAARN C1C[C@H]2C[C@H]2CC[C@@H]2C[C@H]12 1722025 166108265 /nfs/dbraw/zinc/10/82/65/166108265.db2.gz QFNRBEUEKKYIGV-BECAKDQMSA-N 0 0 136.238 2.833 50 0 AFAARN C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1 1590030 166109849 /nfs/dbraw/zinc/10/98/49/166109849.db2.gz LPSXSORODABQKT-FIRGSJFUSA-N 0 0 136.238 2.833 50 0 AFAARN C1C[C@H]2C[C@H]2CC[C@H]2C[C@H]12 71785302 166110078 /nfs/dbraw/zinc/11/00/78/166110078.db2.gz QFNRBEUEKKYIGV-AATLWQCWSA-N 0 0 136.238 2.833 50 0 AFAARN C1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 2545296 166110203 /nfs/dbraw/zinc/11/02/03/166110203.db2.gz LPSXSORODABQKT-YNFQOJQRSA-N 0 0 136.238 2.833 50 0 AFAARN C=C(F)c1ccccc1 96028547 166138700 /nfs/dbraw/zinc/13/87/00/166138700.db2.gz DAEXAGHVEUWODX-UHFFFAOYSA-N 0 0 122.142 2.627 50 0 AFAARN C=C/C=C/c1ccccc1 2528306 166141155 /nfs/dbraw/zinc/14/11/55/166141155.db2.gz XZKRXPZXQLARHH-XVNBXDOJSA-N 0 0 130.190 2.886 50 0 in-vitro AFAARN C=C=C1CCCCC1 66377697 166151008 /nfs/dbraw/zinc/15/10/08/166151008.db2.gz HZHTYEIEGPBKKS-UHFFFAOYSA-N 0 0 108.184 2.662 50 0 AFAARN C=C=C(C)[Si](C)(C)C 170172534 166151322 /nfs/dbraw/zinc/15/13/22/166151322.db2.gz BARFIQOXZWRCGW-UHFFFAOYSA-N 0 0 126.275 2.595 50 0 AFAARN C=C1Sc2ccccc2N1C 393992 166151399 /nfs/dbraw/zinc/15/13/99/166151399.db2.gz DEAHHKWRGZEJBW-UHFFFAOYSA-N 0 0 163.245 2.700 50 0 AFAARN C=CC(=O)NC(C)(C)CC(C)(C)C 1648379 166153507 /nfs/dbraw/zinc/15/35/07/166153507.db2.gz YRDNVESFWXDNSI-UHFFFAOYSA-N 0 0 183.295 2.503 50 0 AFAARN C=CC(=O)N(CCCC)CCCC 2564071 166154875 /nfs/dbraw/zinc/15/48/75/166154875.db2.gz DLJMSHXCPBXOKX-UHFFFAOYSA-N 0 0 183.295 2.601 50 0 in-vitro AFAARN C=CC(=O)OCCCCCC(C)C 2571995 166158344 /nfs/dbraw/zinc/15/83/44/166158344.db2.gz DXPPIEDUBFUSEZ-UHFFFAOYSA-N 0 0 184.279 2.932 50 0 AFAARN C=CC(=O)Nc1ccc(F)c(Cl)c1 36334300 166158642 /nfs/dbraw/zinc/15/86/42/166158642.db2.gz AKKPOFLHKDFKGJ-UHFFFAOYSA-N 0 0 199.612 2.604 50 0 AFAARN C=CC(=O)Nc1ccc(SC)cc1 6019871 166158716 /nfs/dbraw/zinc/15/87/16/166158716.db2.gz JFYDGNATTIHYIB-UHFFFAOYSA-N 0 0 193.271 2.533 50 0 AFAARN C=CC(=O)OC[C@H](CC)CCCC 2041147 166159012 /nfs/dbraw/zinc/15/90/12/166159012.db2.gz GOXQRTZXKQZDDN-SNVBAGLBSA-N 0 0 184.279 2.932 50 0 in-vitro AFAARN C=CC(=O)Nc1cccc(C(C)C)c1 36334315 166159363 /nfs/dbraw/zinc/15/93/63/166159363.db2.gz TXSKZKNZFGWLKA-UHFFFAOYSA-N 0 0 189.258 2.935 50 0 AFAARN C=CC(=O)Oc1ccc2ccccc2c1 2571985 166159677 /nfs/dbraw/zinc/15/96/77/166159677.db2.gz SLVJUZOHXPZVLR-UHFFFAOYSA-N 0 0 198.221 2.931 50 0 AFAARN C=CC(=O)Nc1ccc(F)cc1Cl 36334331 166159688 /nfs/dbraw/zinc/15/96/88/166159688.db2.gz KHJQXGZPEIAXRB-UHFFFAOYSA-N 0 0 199.612 2.604 50 0 AFAARN C=CC(=O)OC[C@@H](CC)CCCC 1680406 166159731 /nfs/dbraw/zinc/15/97/31/166159731.db2.gz GOXQRTZXKQZDDN-JTQLQIEISA-N 0 0 184.279 2.932 50 0 in-vitro AFAARN C=CC(=O)Nc1ccccc1SC 35219945 166159819 /nfs/dbraw/zinc/15/98/19/166159819.db2.gz YYBMAKHVYXOJJW-UHFFFAOYSA-N 0 0 193.271 2.533 50 0 AFAARN C=CC(=O)Nc1ccc(Cl)cc1F 36334656 166159844 /nfs/dbraw/zinc/15/98/44/166159844.db2.gz SHYJQFIZHATPOR-UHFFFAOYSA-N 0 0 199.612 2.604 50 0 AFAARN C=CC(=O)Nc1cccc2ccccc12 2508000 166159907 /nfs/dbraw/zinc/15/99/07/166159907.db2.gz MQDUBLLPBLXPNJ-UHFFFAOYSA-N 0 0 197.237 2.964 50 0 AFAARN C=CC1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32 71786015 166160523 /nfs/dbraw/zinc/16/05/23/166160523.db2.gz QRRSVXFRVNKQIF-KXNHARMFSA-N 0 0 156.228 2.717 50 0 AFAARN C=CC1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 216453511 166162668 /nfs/dbraw/zinc/16/26/68/166162668.db2.gz QRRSVXFRVNKQIF-RHYQMDGZSA-N 0 0 156.228 2.717 50 0 AFAARN C=COC(=O)[C@@H](CC)CCCC 1850062 166210106 /nfs/dbraw/zinc/21/01/06/166210106.db2.gz IGBZOHMCHDADGY-VIFPVBQESA-N 0 0 170.252 2.890 50 0 in-vitro AFAARN C=CNc1nccc2ccccc12 395961 166210867 /nfs/dbraw/zinc/21/08/67/166210867.db2.gz BMGYPKYOMROGPI-UHFFFAOYSA-N 0 0 170.215 2.790 50 0 AFAARN C=COC(=O)c1ccccc1Cl 2522843 166211694 /nfs/dbraw/zinc/21/16/94/166211694.db2.gz ZJIHUSWGELHYBJ-UHFFFAOYSA-N 0 0 182.606 2.640 50 0 in-vitro AFAARN C=COC(=O)[C@H](CC)CCCC 1680838 166211975 /nfs/dbraw/zinc/21/19/75/166211975.db2.gz IGBZOHMCHDADGY-SECBINFHSA-N 0 0 170.252 2.890 50 0 in-vitro AFAARN C=COc1ccc(Br)cc1 85503265 166212099 /nfs/dbraw/zinc/21/20/99/166212099.db2.gz PPNABDIAKJRGJI-UHFFFAOYSA-N 0 0 199.047 2.971 50 0 in-vitro AFAARN C=COc1cccc(C)c1 37633575 166212178 /nfs/dbraw/zinc/21/21/78/166212178.db2.gz ZBUCIAUZAGKZOS-UHFFFAOYSA-N 0 0 134.178 2.517 50 0 AFAARN C=C[Si](C)(CC)CC 169744955 166221693 /nfs/dbraw/zinc/22/16/93/166221693.db2.gz BAVNDESSHRPRRF-UHFFFAOYSA-N 0 0 128.291 2.830 50 0 AFAARN C=Cc1cccc(C(=O)OCC)c1 34561130 166222340 /nfs/dbraw/zinc/22/23/40/166222340.db2.gz POOPYNNRHGHNAA-UHFFFAOYSA-N 0 0 176.215 2.506 50 0 AFAARN C=Cc1ccc(CC)cc1 59208894 166222508 /nfs/dbraw/zinc/22/25/08/166222508.db2.gz WHFHDVDXYKOSKI-UHFFFAOYSA-N 0 0 132.206 2.892 50 0 in-vitro AFAARN C=Cc1ccc(OCC)cc1 1608928 166222674 /nfs/dbraw/zinc/22/26/74/166222674.db2.gz OBRYRJYZWVLVLF-UHFFFAOYSA-N 0 0 148.205 2.728 50 0 in-vitro AFAARN C=Cc1ccc2ccccc2n1 13284225 166222712 /nfs/dbraw/zinc/22/27/12/166222712.db2.gz XUGNJOCQALIQFG-UHFFFAOYSA-N 0 0 155.200 2.878 50 0 AFAARN C=Cc1ccc(Cl)cc1 1561521 166222989 /nfs/dbraw/zinc/22/29/89/166222989.db2.gz KTZVZZJJVJQZHV-UHFFFAOYSA-N 0 0 138.597 2.983 50 0 AFAARN C=Cc1ccc(C)c(C)c1 2012278 166223033 /nfs/dbraw/zinc/22/30/33/166223033.db2.gz PMZXJPLGCUVUDN-UHFFFAOYSA-N 0 0 132.206 2.946 50 0 in-vitro AFAARN C=Cc1ccc(C)cc1 2039648 166223159 /nfs/dbraw/zinc/22/31/59/166223159.db2.gz JLBJTVDPSNHSKJ-UHFFFAOYSA-N 0 0 118.179 2.638 50 0 in-vitro AFAARN C=Cc1cccc(C)c1 2041160 166223192 /nfs/dbraw/zinc/22/31/92/166223192.db2.gz JZHGRUMIRATHIU-UHFFFAOYSA-N 0 0 118.179 2.638 50 0 AFAARN C=Cc1ccc(F)cc1F 59439498 166223202 /nfs/dbraw/zinc/22/32/02/166223202.db2.gz IZYHZMFAUFITLK-UHFFFAOYSA-N 0 0 140.132 2.608 50 0 in-vitro AFAARN C=Cc1ccc(C(C)=O)cc1 22002783 166223214 /nfs/dbraw/zinc/22/32/14/166223214.db2.gz HDXVSRDSYNPSAE-UHFFFAOYSA-N 0 0 146.189 2.532 50 0 in-vitro AFAARN C=Cc1ccc(Br)cc1O 216704057 166223287 /nfs/dbraw/zinc/22/32/87/166223287.db2.gz HJAWAZMJDCZCOT-UHFFFAOYSA-N 0 0 199.047 2.798 50 0 AFAARN C=Cc1cccc(C(F)(F)F)n1 91690800 166223316 /nfs/dbraw/zinc/22/33/16/166223316.db2.gz MLNVMAVEQAQFDF-UHFFFAOYSA-N 0 0 173.137 2.743 50 0 in-vitro AFAARN C=Cc1cccc(C=C)c1 1691475 166223366 /nfs/dbraw/zinc/22/33/66/166223366.db2.gz PRJNEUBECVAVAG-UHFFFAOYSA-N 0 0 130.190 2.973 50 0 in-vitro AFAARN C=Cc1ccc(C)cc1C 1690997 166223420 /nfs/dbraw/zinc/22/34/20/166223420.db2.gz OEVVKKAVYQFQNV-UHFFFAOYSA-N 0 0 132.206 2.946 50 0 in-vitro AFAARN C=Cc1ccc(C=C)cc1 2015938 166223421 /nfs/dbraw/zinc/22/34/21/166223421.db2.gz WEERVPDNCOGWJF-UHFFFAOYSA-N 0 0 130.190 2.973 50 0 AFAARN C=Cc1ccc(F)c(F)c1 59796738 166223423 /nfs/dbraw/zinc/22/34/23/166223423.db2.gz VPKZWIGZODEBDP-UHFFFAOYSA-N 0 0 140.132 2.608 50 0 AFAARN C=Cc1cccc(F)c1F 71790193 166223429 /nfs/dbraw/zinc/22/34/29/166223429.db2.gz UVROHYVJFZYNPF-UHFFFAOYSA-N 0 0 140.132 2.608 50 0 in-vitro AFAARN C=Cc1cccc(Cl)c1 1561520 166223485 /nfs/dbraw/zinc/22/34/85/166223485.db2.gz BOVQCIDBZXNFEJ-UHFFFAOYSA-N 0 0 138.597 2.983 50 0 in-vitro AFAARN C=Cc1ccnc(Cl)c1F 169799076 166224626 /nfs/dbraw/zinc/22/46/26/166224626.db2.gz KRCYYTMNCUKFFM-UHFFFAOYSA-N 0 0 157.575 2.517 50 0 AFAARN C=Cc1cnc(Br)c(C)c1 72221926 166224822 /nfs/dbraw/zinc/22/48/22/166224822.db2.gz ZFOWXKFUMJSJRP-UHFFFAOYSA-N 0 0 198.063 2.796 50 0 AFAARN CC(=O)C(C)(C)c1ccccc1 5430995 166234468 /nfs/dbraw/zinc/23/44/68/166234468.db2.gz LWBNJLNAXDUONB-UHFFFAOYSA-N 0 0 162.232 2.553 50 0 in-vitro AFAARN CC(=O)C(C)(C)CC(C)C 2145265 166234679 /nfs/dbraw/zinc/23/46/79/166234679.db2.gz JULOHJDJZALMKN-UHFFFAOYSA-N 0 0 142.242 2.648 50 0 in-vitro AFAARN CC(=O)C12CCC(CC1)CC2 39263859 166235464 /nfs/dbraw/zinc/23/54/64/166235464.db2.gz SIKYESMDPLYQRH-UHFFFAOYSA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN CC(=O)C1(c2ccccc2)CCC1 11833064 166235617 /nfs/dbraw/zinc/23/56/17/166235617.db2.gz BOTZEZSQGAVDGN-UHFFFAOYSA-N 0 0 174.243 2.697 50 0 AFAARN CC(=O)C1(C)CCCCC1 140047267 166235638 /nfs/dbraw/zinc/23/56/38/166235638.db2.gz UBMBCDFRVPGSSQ-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN CC(=O)C12CC3CC(CC(C3)C1)C2 3861155 166235653 /nfs/dbraw/zinc/23/56/53/166235653.db2.gz DACIGVIOAFXPHW-UHFFFAOYSA-N 0 0 178.275 2.792 50 0 AFAARN CC(=O)C(C)(C)c1ccc(F)cc1 11885481 166235784 /nfs/dbraw/zinc/23/57/84/166235784.db2.gz PJEFKCZOMFPUIE-UHFFFAOYSA-N 0 0 180.222 2.692 50 0 in-vitro AFAARN CC(=O)C1C[C@H](C)C[C@@H](C)C1 59555608 166236848 /nfs/dbraw/zinc/23/68/48/166236848.db2.gz BYAGTDRBAUXTFK-HTQZYQBOSA-N 0 0 154.253 2.648 50 0 in-vitro AFAARN CC(=O)C1CCC(C(F)(F)F)CC1 85662468 166236984 /nfs/dbraw/zinc/23/69/84/166236984.db2.gz GDSXNCNUMYZWGB-UHFFFAOYSA-N 0 0 194.196 2.944 50 0 in-vitro AFAARN CC(=O)C1CCCCCC1 39264079 166237006 /nfs/dbraw/zinc/23/70/06/166237006.db2.gz RMPAGSFYXVSYTN-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN CC(=O)C1C[C@@H](C)C[C@H](C)C1 59555607 166237141 /nfs/dbraw/zinc/23/71/41/166237141.db2.gz BYAGTDRBAUXTFK-YUMQZZPRSA-N 0 0 154.253 2.648 50 0 in-vitro AFAARN CC(=O)C1C2CC3CC(C2)CC1C3 34455059 166237239 /nfs/dbraw/zinc/23/72/39/166237239.db2.gz SAQHGEILSGZDQP-UHFFFAOYSA-N 0 0 178.275 2.648 50 0 AFAARN CC(=O)CC(C)(C)c1ccc(C)o1 3163233 166238234 /nfs/dbraw/zinc/23/82/34/166238234.db2.gz QCAUMBKKZVOPPF-UHFFFAOYSA-N 0 0 180.247 2.845 50 0 in-vitro AFAARN CC(=O)CC(C)(C)Nc1ccccc1 289146 166238720 /nfs/dbraw/zinc/23/87/20/166238720.db2.gz HNIGAMRCLLBTGL-UHFFFAOYSA-N 0 0 191.274 2.856 50 0 in-vitro AFAARN CC(=O)CC(C)(C)c1ccccc1 1685156 166240042 /nfs/dbraw/zinc/24/00/42/166240042.db2.gz PFDVPCSDZXZDMF-UHFFFAOYSA-N 0 0 176.259 2.943 50 0 AFAARN CC(=O)CC1CCCCC1 1706891 166240786 /nfs/dbraw/zinc/24/07/86/166240786.db2.gz UHBZEAPZATVYKV-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN CC(=O)CCSc1ccccc1F 35017713 166241133 /nfs/dbraw/zinc/24/11/33/166241133.db2.gz CCULHHWOXLTHRL-UHFFFAOYSA-N 0 0 198.262 2.897 50 0 AFAARN CC(=O)CC[C@@H]1CC1(Cl)Cl 390822090 166241611 /nfs/dbraw/zinc/24/16/11/166241611.db2.gz BDQNPCRVSFVTPX-ZCFIWIBFSA-N 0 0 181.062 2.549 50 0 AFAARN CC(=O)CCSc1ccccc1 1677447 166241690 /nfs/dbraw/zinc/24/16/90/166241690.db2.gz AMQQWFLSHDKPPI-UHFFFAOYSA-N 0 0 180.272 2.758 50 0 AFAARN CC(=O)CC[C@H]1CC1(Cl)Cl 390822089 166241910 /nfs/dbraw/zinc/24/19/10/166241910.db2.gz BDQNPCRVSFVTPX-LURJTMIESA-N 0 0 181.062 2.549 50 0 AFAARN CC(=O)CCSCc1ccccc1 1711042 166241914 /nfs/dbraw/zinc/24/19/14/166241914.db2.gz LWYISWGCSYCLRI-UHFFFAOYSA-N 0 0 194.299 2.899 50 0 AFAARN CC(=O)CCSc1ccc(F)cc1 19089328 166241981 /nfs/dbraw/zinc/24/19/81/166241981.db2.gz OBEQFWIFNCWDBF-UHFFFAOYSA-N 0 0 198.262 2.897 50 0 in-vitro AFAARN CC(=O)CCc1ccc(C)cc1 9280616 166243661 /nfs/dbraw/zinc/24/36/61/166243661.db2.gz BUIRDOGDCJQFDA-UHFFFAOYSA-N 0 0 162.232 2.517 50 0 endogenous,in-man AFAARN CC(=O)CCc1ccc(Cl)cc1 1555457 166243830 /nfs/dbraw/zinc/24/38/30/166243830.db2.gz NHWRHEOCEWDYPJ-UHFFFAOYSA-N 0 0 182.650 2.862 50 0 in-vitro AFAARN CC(=O)CCc1cccc(C)c1 36379883 166243870 /nfs/dbraw/zinc/24/38/70/166243870.db2.gz NDGLNWWTEVSGGB-UHFFFAOYSA-N 0 0 162.232 2.517 50 0 AFAARN CC(=O)CCc1ccccc1Cl 37479126 166244128 /nfs/dbraw/zinc/24/41/28/166244128.db2.gz IODZQCDPJUFKQW-UHFFFAOYSA-N 0 0 182.650 2.862 50 0 AFAARN CC(=O)CCc1cc(C)c(O)c(C)c1 3132102 166244378 /nfs/dbraw/zinc/24/43/78/166244378.db2.gz SNSOOXDAVQBQMV-UHFFFAOYSA-N 0 0 192.258 2.531 50 0 AFAARN CC(=O)CCc1c[nH]c2ccccc12 162364 166244566 /nfs/dbraw/zinc/24/45/66/166244566.db2.gz ZJCUUXGLZWBCIL-UHFFFAOYSA-N 0 0 187.242 2.690 50 0 biogenic,in-vitro AFAARN CC(=O)CCc1cccc(Cl)c1 1592625 166244576 /nfs/dbraw/zinc/24/45/76/166244576.db2.gz OKHTXMYUDWHGOC-UHFFFAOYSA-N 0 0 182.650 2.862 50 0 in-vitro AFAARN CC(=O)CCc1ccc(Cl)s1 37408489 166244582 /nfs/dbraw/zinc/24/45/82/166244582.db2.gz JIIAJJTWXULCBX-UHFFFAOYSA-N 0 0 188.679 2.923 50 0 in-vitro AFAARN CC(=O)CCc1cnc2ccccc2c1 387125 166245209 /nfs/dbraw/zinc/24/52/09/166245209.db2.gz YAKTVPYPTAZGKV-UHFFFAOYSA-N 0 0 199.253 2.756 50 0 AFAARN CC(=O)Cc1ccc(C(C)C)cc1 2244060 166246649 /nfs/dbraw/zinc/24/66/49/166246649.db2.gz APWPLZAFFOTPRO-UHFFFAOYSA-N 0 0 176.259 2.942 50 0 in-vitro AFAARN CC(=O)Cc1ccc(OC(C)C)cc1 506758 166247306 /nfs/dbraw/zinc/24/73/06/166247306.db2.gz HBMPUJYWIFQALP-UHFFFAOYSA-N 0 0 192.258 2.605 50 0 AFAARN CC(=O)Cc1ccc(Cl)cc1F 43502047 166247459 /nfs/dbraw/zinc/24/74/59/166247459.db2.gz AUDBRBWMOXNBDE-UHFFFAOYSA-N 0 0 186.613 2.611 50 0 AFAARN CC(=O)Cc1ccc(F)cc1Cl 2529233 166247587 /nfs/dbraw/zinc/24/75/87/166247587.db2.gz CDQMKCMBGINRCD-UHFFFAOYSA-N 0 0 186.613 2.611 50 0 in-vitro AFAARN CC(=O)Cc1c(F)cccc1Cl 2516064 166247827 /nfs/dbraw/zinc/24/78/27/166247827.db2.gz HLPLFUDXBAYJTD-UHFFFAOYSA-N 0 0 186.613 2.611 50 0 in-vitro AFAARN CC(=O)Cc1ccc2c(c1)CCCC2 82588202 166248154 /nfs/dbraw/zinc/24/81/54/166248154.db2.gz AOQRNLHAOYRVNA-UHFFFAOYSA-N 0 0 188.270 2.697 50 0 AFAARN CC(=O)Cc1coc2ccccc12 82868179 166249631 /nfs/dbraw/zinc/24/96/31/166249631.db2.gz PYDBWOMSTNOXQG-UHFFFAOYSA-N 0 0 174.199 2.564 50 0 in-vitro AFAARN CC(=O)N(c1ccccc1)C(C)(C)C 32156595 166254628 /nfs/dbraw/zinc/25/46/28/166254628.db2.gz UGBHGSVEQNCPOY-UHFFFAOYSA-N 0 0 191.274 2.838 50 0 AFAARN CC(=O)N[C@@H](C)c1cccc(Cl)c1 40159809 166277430 /nfs/dbraw/zinc/27/74/30/166277430.db2.gz XDFGWKFEFHPPQO-ZETCQYMHSA-N 0 0 197.665 2.537 50 0 AFAARN CC(=O)N[C@@H](C)c1ccc(Cl)cc1 34537290 166277527 /nfs/dbraw/zinc/27/75/27/166277527.db2.gz HGKOQCMPYYZGCI-ZETCQYMHSA-N 0 0 197.665 2.537 50 0 AFAARN CC(=O)N[C@@H](C)c1ccc(C)cc1C 44839435 166277892 /nfs/dbraw/zinc/27/78/92/166277892.db2.gz ULOZUEHHVXHHTA-JTQLQIEISA-N 0 0 191.274 2.501 50 0 AFAARN CC(=O)N[C@H](C)c1ccc(C)cc1C 44839429 166282094 /nfs/dbraw/zinc/28/20/94/166282094.db2.gz ULOZUEHHVXHHTA-SNVBAGLBSA-N 0 0 191.274 2.501 50 0 AFAARN CC(=O)N[C@H](C)c1cccc(Cl)c1 40159810 166282184 /nfs/dbraw/zinc/28/21/84/166282184.db2.gz XDFGWKFEFHPPQO-SSDOTTSWSA-N 0 0 197.665 2.537 50 0 AFAARN CC(=O)N[C@H](C)c1ccc(Cl)cc1 34537291 166283073 /nfs/dbraw/zinc/28/30/73/166283073.db2.gz HGKOQCMPYYZGCI-SSDOTTSWSA-N 0 0 197.665 2.537 50 0 AFAARN CC(=O)Nc1ccc(Cl)cc1C 128986 166284037 /nfs/dbraw/zinc/28/40/37/166284037.db2.gz WMHHXYOPEQARIN-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 in-vitro AFAARN CC(=O)Nc1ccc(C)cc1Cl 1610400 166284094 /nfs/dbraw/zinc/28/40/94/166284094.db2.gz PSGFNVAAKYVOAT-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 AFAARN CC(=O)Nc1ccc(C)c(Cl)c1 45792 166284257 /nfs/dbraw/zinc/28/42/57/166284257.db2.gz IGLVCWPPISIXPR-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 AFAARN CC(=O)Nc1ccc(C(C)C)cc1 145439 166284443 /nfs/dbraw/zinc/28/44/43/166284443.db2.gz BQZWLSZGPBNHDA-UHFFFAOYSA-N 0 0 177.247 2.768 50 0 AFAARN CC(=O)Nc1ccc(C2CC2)cc1 4770864 166284463 /nfs/dbraw/zinc/28/44/63/166284463.db2.gz RRLNUWRVTRDWIX-UHFFFAOYSA-N 0 0 175.231 2.522 50 0 AFAARN CC(=O)Nc1ccc(Cl)c(C)c1 398791 166284649 /nfs/dbraw/zinc/28/46/49/166284649.db2.gz GQDALRCTGVFMGP-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 AFAARN CC(=O)Nc1nc(C)c(C(C)C)s1 3102079 166286282 /nfs/dbraw/zinc/28/62/82/166286282.db2.gz HSMQANCESAIIRC-UHFFFAOYSA-N 0 0 198.291 2.533 50 0 AFAARN CC(=O)Nc1csc2ccccc12 190640 166286928 /nfs/dbraw/zinc/28/69/28/166286928.db2.gz IMVFWBOAKQOTTG-UHFFFAOYSA-N 0 0 191.255 2.860 50 0 AFAARN CC(=O)OCc1ccc(C(C)C)cc1 410078 166288212 /nfs/dbraw/zinc/28/82/12/166288212.db2.gz QBCRVYRADYXNOW-UHFFFAOYSA-N 0 0 192.258 2.873 50 0 AFAARN CC(=O)OC[C@@H]1CC[C@@H](C)C[C@H]1C 4811363 166288248 /nfs/dbraw/zinc/28/82/48/166288248.db2.gz KLSKYUJILONZTN-KKZNHRDASA-N 0 0 184.279 2.622 50 0 AFAARN CC(=O)OC[C@@H]1CC[C@H](C)C[C@@H]1C 12437058 166288404 /nfs/dbraw/zinc/28/84/04/166288404.db2.gz KLSKYUJILONZTN-QXEWZRGKSA-N 0 0 184.279 2.622 50 0 AFAARN CC(=O)OC[C@@H]1CC[C@@H](C)C[C@@H]1C 507401 166288588 /nfs/dbraw/zinc/28/85/88/166288588.db2.gz KLSKYUJILONZTN-YWVKMMECSA-N 0 0 184.279 2.622 50 0 AFAARN CC(=O)OC[C@@H]1CC[C@H](C)C[C@H]1C 4811364 166288679 /nfs/dbraw/zinc/28/86/79/166288679.db2.gz KLSKYUJILONZTN-NGZCFLSTSA-N 0 0 184.279 2.622 50 0 AFAARN CC(=O)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 33950149 166289877 /nfs/dbraw/zinc/28/98/77/166289877.db2.gz XKCLIPLFEJSOAT-SDDRHHMPSA-N 0 0 196.290 2.908 50 0 AFAARN CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 404304 166289934 /nfs/dbraw/zinc/28/99/34/166289934.db2.gz KGEKLUUHTZCSIP-FOGDFJRCSA-N 0 0 196.290 2.764 50 0 world AFAARN CC(=O)O[C@@H](C)[C@@H](C)c1ccccc1 409751 166290033 /nfs/dbraw/zinc/29/00/33/166290033.db2.gz RRPZBUZEYVUSEG-ZJUUUORDSA-N 0 0 192.258 2.742 50 0 AFAARN CC(=O)O[C@H](C)CCC=C(C)C 5751251 166290080 /nfs/dbraw/zinc/29/00/80/166290080.db2.gz ZAKWGQOSOHQPJA-SECBINFHSA-N 0 0 170.252 2.684 50 0 endogenous,in-man AFAARN CC(=O)O[C@@H](C)CCC=C(C)C 5734944 166290180 /nfs/dbraw/zinc/29/01/80/166290180.db2.gz ZAKWGQOSOHQPJA-VIFPVBQESA-N 0 0 170.252 2.684 50 0 endogenous,in-man AFAARN CC(=O)O[C@@H](c1ccccc1)C(C)C 409757 166290514 /nfs/dbraw/zinc/29/05/14/166290514.db2.gz UMFZMZGXBJNXDZ-GFCCVEGCSA-N 0 0 192.258 2.947 50 0 AFAARN CC(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1 1081411 166290768 /nfs/dbraw/zinc/29/07/68/166290768.db2.gz OIVWFAFCHQDCCG-WCBMZHEXSA-N 0 0 184.279 2.764 50 0 AFAARN CC(=O)O[C@@H]1C[C@@H](C)CC(C)(C)C1 3882875 166290959 /nfs/dbraw/zinc/29/09/59/166290959.db2.gz OIVWFAFCHQDCCG-PSASIEDQSA-N 0 0 184.279 2.764 50 0 AFAARN CC(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2 1850663 166291174 /nfs/dbraw/zinc/29/11/74/166291174.db2.gz JUWUWIGZUVEFQB-FOGDFJRCSA-N 0 0 196.290 2.764 50 0 endogenous,in-man AFAARN CC(=O)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 393863 166291202 /nfs/dbraw/zinc/29/12/02/166291202.db2.gz XKCLIPLFEJSOAT-IJLUTSLNSA-N 0 0 196.290 2.908 50 0 AFAARN CC(=O)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 4578273 166291319 /nfs/dbraw/zinc/29/13/19/166291319.db2.gz XKCLIPLFEJSOAT-QJPTWQEYSA-N 0 0 196.290 2.908 50 0 AFAARN CC(=O)O[C@@H](C)[C@H](C)c1ccccc1 409752 166291742 /nfs/dbraw/zinc/29/17/42/166291742.db2.gz RRPZBUZEYVUSEG-UWVGGRQHSA-N 0 0 192.258 2.742 50 0 AFAARN CC(=O)O[C@H](C)[C@H](C)c1ccccc1 409750 166292569 /nfs/dbraw/zinc/29/25/69/166292569.db2.gz RRPZBUZEYVUSEG-VHSXEESVSA-N 0 0 192.258 2.742 50 0 AFAARN CC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2 1597167 166293105 /nfs/dbraw/zinc/29/31/05/166293105.db2.gz JUWUWIGZUVEFQB-SCVCMEIPSA-N 0 0 196.290 2.764 50 0 biogenic,in-vitro AFAARN CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C 388662 166293241 /nfs/dbraw/zinc/29/32/41/166293241.db2.gz KGEKLUUHTZCSIP-JBLDHEPKSA-N 0 0 196.290 2.764 50 0 biogenic,in-man AFAARN CC(=O)O[C@H](C)[C@@H](C)c1ccccc1 409749 166293392 /nfs/dbraw/zinc/29/33/92/166293392.db2.gz RRPZBUZEYVUSEG-NXEZZACHSA-N 0 0 192.258 2.742 50 0 AFAARN CC(=O)Oc1cc(C)c(C)c(C)c1 39200991 166293445 /nfs/dbraw/zinc/29/34/45/166293445.db2.gz ZXBLICCWAOZHAR-UHFFFAOYSA-N 0 0 178.231 2.537 50 0 AFAARN CC(=O)Oc1cc2cscc2s1 98181514 166293574 /nfs/dbraw/zinc/29/35/74/166293574.db2.gz MSNSBRVDFLGBBB-UHFFFAOYSA-N 0 0 198.268 2.888 50 0 AFAARN CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C 388664 166293785 /nfs/dbraw/zinc/29/37/85/166293785.db2.gz KGEKLUUHTZCSIP-SCVCMEIPSA-N 0 0 196.290 2.764 50 0 biogenic,world AFAARN CC(=O)O[C@H](c1ccccc1)C(C)C 409756 166293959 /nfs/dbraw/zinc/29/39/59/166293959.db2.gz UMFZMZGXBJNXDZ-LBPRGKRZSA-N 0 0 192.258 2.947 50 0 AFAARN CC(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1 1081414 166293986 /nfs/dbraw/zinc/29/39/86/166293986.db2.gz OIVWFAFCHQDCCG-SCZZXKLOSA-N 0 0 184.279 2.764 50 0 AFAARN CC(=O)O[C@H]1C[C@H](C)CC(C)(C)C1 1081413 166294029 /nfs/dbraw/zinc/29/40/29/166294029.db2.gz OIVWFAFCHQDCCG-WPRPVWTQSA-N 0 0 184.279 2.764 50 0 AFAARN CC(=O)Sc1ccc(C)cc1 400104 166295034 /nfs/dbraw/zinc/29/50/34/166295034.db2.gz XSQUNQSLEIFIHF-UHFFFAOYSA-N 0 0 166.245 2.634 50 0 AFAARN CC(=O)[C@@H](C)C1CCCCC1 11536303 166295108 /nfs/dbraw/zinc/29/51/08/166295108.db2.gz VRXQVTPKEMOWID-MRVPVSSYSA-N 0 0 154.253 2.792 50 0 in-vitro AFAARN CC(=O)Oc1ccc2ccccc2c1 388670 166295130 /nfs/dbraw/zinc/29/51/30/166295130.db2.gz RJNPPEUAJCEUPV-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 in-vitro AFAARN CC(=O)SCC1CCCCC1 404071 166295317 /nfs/dbraw/zinc/29/53/17/166295317.db2.gz SARKVIALWOJVNK-UHFFFAOYSA-N 0 0 172.293 2.846 50 0 AFAARN CC(=O)Oc1cccc2ccccc12 3861780 166295487 /nfs/dbraw/zinc/29/54/87/166295487.db2.gz VGKONPUVOVVNSU-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 in-vitro AFAARN CC(=O)Oc1ccc(Cl)c(C)c1 32154254 166296057 /nfs/dbraw/zinc/29/60/57/166296057.db2.gz LKKDOFSIQKPJLX-UHFFFAOYSA-N 0 0 184.622 2.574 50 0 AFAARN CC(=O)Oc1ccc(C(C)(C)C)cc1 394040 166296189 /nfs/dbraw/zinc/29/61/89/166296189.db2.gz FSALNWWFUMHOAU-UHFFFAOYSA-N 0 0 192.258 2.909 50 0 AFAARN CC(=O)Oc1ccc2ccsc2c1 89195406 166296514 /nfs/dbraw/zinc/29/65/14/166296514.db2.gz SBFVFDWANXDJCU-UHFFFAOYSA-N 0 0 192.239 2.827 50 0 AFAARN CC(=O)[C@@H](C)Sc1ccccc1 32175582 166297230 /nfs/dbraw/zinc/29/72/30/166297230.db2.gz NLDFYTXSKOMASR-SECBINFHSA-N 0 0 180.272 2.756 50 0 AFAARN CC(=O)[C@@H](C)Sc1ccc(F)cc1 35181535 166297303 /nfs/dbraw/zinc/29/73/03/166297303.db2.gz GYHAPTZJKMSCIH-MRVPVSSYSA-N 0 0 198.262 2.895 50 0 AFAARN CC(=O)[C@@H](C)Oc1cc(C)cc(C)c1 3134313 166297650 /nfs/dbraw/zinc/29/76/50/166297650.db2.gz YLYNQLVPKXDCGA-LLVKDONJSA-N 0 0 192.258 2.660 50 0 AFAARN CC(=O)[C@@H](C)Oc1cccc(Cl)c1 1404241 166298074 /nfs/dbraw/zinc/29/80/74/166298074.db2.gz QXXKQBYBMMJKAO-MRVPVSSYSA-N 0 0 198.649 2.696 50 0 AFAARN CC(=O)[C@@H](C)SCc1ccccc1 34980588 166298923 /nfs/dbraw/zinc/29/89/23/166298923.db2.gz NCTDKJLBYUDNQZ-SNVBAGLBSA-N 0 0 194.299 2.897 50 0 AFAARN CC(=O)[C@@H](C)Oc1ccccc1Cl 3134303 166299070 /nfs/dbraw/zinc/29/90/70/166299070.db2.gz KVASTVZDQGHEKI-MRVPVSSYSA-N 0 0 198.649 2.696 50 0 AFAARN CC(=O)[C@@H](C)Oc1c(C)cccc1C 3134337 166299091 /nfs/dbraw/zinc/29/90/91/166299091.db2.gz AOOWNECAAOZGOK-LLVKDONJSA-N 0 0 192.258 2.660 50 0 AFAARN CC(=O)[C@@H](C)Oc1ccc(Cl)cc1 1399900 166299221 /nfs/dbraw/zinc/29/92/21/166299221.db2.gz UXTBBGMAUUPHCT-MRVPVSSYSA-N 0 0 198.649 2.696 50 0 AFAARN CC(=O)[C@@H](C)Sc1ccccc1F 35181966 166299651 /nfs/dbraw/zinc/29/96/51/166299651.db2.gz NKDBTBQEVXBXTP-MRVPVSSYSA-N 0 0 198.262 2.895 50 0 AFAARN CC(=O)[C@@H]1C[C@@H](C)C[C@@H](C)C1 238850505 166301331 /nfs/dbraw/zinc/30/13/31/166301331.db2.gz BYAGTDRBAUXTFK-MBTKJCJQSA-N 0 0 154.253 2.648 50 0 in-vitro AFAARN CC(=O)[C@@](C)(Cl)Cc1ccccc1 2170630 166304415 /nfs/dbraw/zinc/30/44/15/166304415.db2.gz CPPODVZTJWUXFW-NSHDSACASA-N 0 0 196.677 2.816 50 0 AFAARN CC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 1405839 166304518 /nfs/dbraw/zinc/30/45/18/166304518.db2.gz SESKHXRAACJREI-WDEREUQCSA-N 0 0 178.206 2.518 50 0 in-vitro AFAARN CC(=O)[C@@H]1[C@H]2CC[C@H](C2)C1(C)C 2559066 166304735 /nfs/dbraw/zinc/30/47/35/166304735.db2.gz NGTMQRCBACIUES-IVZWLZJFSA-N 0 0 166.264 2.648 50 0 AFAARN CC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1 1405836 166304893 /nfs/dbraw/zinc/30/48/93/166304893.db2.gz SESKHXRAACJREI-QWRGUYRKSA-N 0 0 178.206 2.518 50 0 in-vitro AFAARN CC(=O)[C@H](C)Oc1cccc(Cl)c1 1404240 166305226 /nfs/dbraw/zinc/30/52/26/166305226.db2.gz QXXKQBYBMMJKAO-QMMMGPOBSA-N 0 0 198.649 2.696 50 0 AFAARN CC(=O)[C@H](C)Oc1ccc(Cl)cc1 1399899 166305340 /nfs/dbraw/zinc/30/53/40/166305340.db2.gz UXTBBGMAUUPHCT-QMMMGPOBSA-N 0 0 198.649 2.696 50 0 AFAARN CC(=O)[C@H](C)Sc1ccccc1 32175587 166305550 /nfs/dbraw/zinc/30/55/50/166305550.db2.gz NLDFYTXSKOMASR-VIFPVBQESA-N 0 0 180.272 2.756 50 0 AFAARN CC(=O)[C@H](C)Oc1cc(C)cc(C)c1 3134312 166305715 /nfs/dbraw/zinc/30/57/15/166305715.db2.gz YLYNQLVPKXDCGA-NSHDSACASA-N 0 0 192.258 2.660 50 0 AFAARN CC(=O)[C@H](C)Sc1ccc(F)cc1 35181533 166305870 /nfs/dbraw/zinc/30/58/70/166305870.db2.gz GYHAPTZJKMSCIH-QMMMGPOBSA-N 0 0 198.262 2.895 50 0 AFAARN CC(=O)[C@H](C)Oc1c(C)cccc1C 3134336 166306099 /nfs/dbraw/zinc/30/60/99/166306099.db2.gz AOOWNECAAOZGOK-NSHDSACASA-N 0 0 192.258 2.660 50 0 AFAARN CC(=O)[C@H](C)Oc1ccccc1Cl 3134302 166306283 /nfs/dbraw/zinc/30/62/83/166306283.db2.gz KVASTVZDQGHEKI-QMMMGPOBSA-N 0 0 198.649 2.696 50 0 AFAARN CC(=O)[C@H](C)Sc1ccccc1F 35181965 166306338 /nfs/dbraw/zinc/30/63/38/166306338.db2.gz NKDBTBQEVXBXTP-QMMMGPOBSA-N 0 0 198.262 2.895 50 0 AFAARN CC(=O)[C@H](C)SCc1ccccc1 34980587 166306522 /nfs/dbraw/zinc/30/65/22/166306522.db2.gz NCTDKJLBYUDNQZ-JTQLQIEISA-N 0 0 194.299 2.897 50 0 AFAARN CC(=O)[C@H](C)C1CCCCC1 25623978 166306967 /nfs/dbraw/zinc/30/69/67/166306967.db2.gz VRXQVTPKEMOWID-QMMMGPOBSA-N 0 0 154.253 2.792 50 0 in-vitro AFAARN CC(=O)[C@H]1CC=C2CCC[C@H]2C1 71786115 166309070 /nfs/dbraw/zinc/30/90/70/166309070.db2.gz ZWZRDTKZZVFIBH-QWRGUYRKSA-N 0 0 164.248 2.712 50 0 AFAARN CC(=O)[C@H]1[C@H]2CC[C@H](C2)C1(C)C 2170876 166310739 /nfs/dbraw/zinc/31/07/39/166310739.db2.gz NGTMQRCBACIUES-AEJSXWLSSA-N 0 0 166.264 2.648 50 0 AFAARN CC(=O)[C@H]1C[C@H]1c1ccc(F)cc1 1405835 166311640 /nfs/dbraw/zinc/31/16/40/166311640.db2.gz SESKHXRAACJREI-MNOVXSKESA-N 0 0 178.206 2.518 50 0 in-vitro AFAARN CC(=O)[C@](C)(Cl)Cc1ccccc1 2170628 166312532 /nfs/dbraw/zinc/31/25/32/166312532.db2.gz CPPODVZTJWUXFW-LLVKDONJSA-N 0 0 196.677 2.816 50 0 AFAARN CC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1 1405838 166312627 /nfs/dbraw/zinc/31/26/27/166312627.db2.gz SESKHXRAACJREI-GHMZBOCLSA-N 0 0 178.206 2.518 50 0 in-vitro AFAARN CC(=O)c1c(Cl)ccc(F)c1F 91252010 166313197 /nfs/dbraw/zinc/31/31/97/166313197.db2.gz MSWPVZQPVHBWRL-UHFFFAOYSA-N 0 0 190.576 2.821 50 0 AFAARN CC(=O)c1c(F)ccc(Cl)c1F 2381670 166313235 /nfs/dbraw/zinc/31/32/35/166313235.db2.gz GZGJXQFBPXHWRR-UHFFFAOYSA-N 0 0 190.576 2.821 50 0 in-vitro AFAARN CC(=O)c1c(F)cc(Cl)cc1F 38529637 166313397 /nfs/dbraw/zinc/31/33/97/166313397.db2.gz VEZAUYYYYPJSKR-UHFFFAOYSA-N 0 0 190.576 2.821 50 0 in-vitro AFAARN CC(=O)c1c(C)n(C)c2ccccc12 270393 166313441 /nfs/dbraw/zinc/31/34/41/166313441.db2.gz RTIDNJAWGADXJK-UHFFFAOYSA-N 0 0 187.242 2.689 50 0 in-vitro AFAARN CC(=O)c1c(C)c2ccccc2n1C 54758 166313499 /nfs/dbraw/zinc/31/34/99/166313499.db2.gz KMVJHDBDTPGOGY-UHFFFAOYSA-N 0 0 187.242 2.689 50 0 AFAARN CC(=O)c1c(Cl)ccnc1Cl 78210695 166313592 /nfs/dbraw/zinc/31/35/92/166313592.db2.gz SDXMFHWBWDBSKR-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 in-vitro AFAARN CC(=O)c1[nH]c2ccccc2c1C 242665 166313888 /nfs/dbraw/zinc/31/38/88/166313888.db2.gz IPDDZZQGUXAJFL-UHFFFAOYSA-N 0 0 173.215 2.679 50 0 AFAARN CC(=O)c1c(Cl)ccc(C)c1F 2574989 166313951 /nfs/dbraw/zinc/31/39/51/166313951.db2.gz TYZFPTDLOTXWNZ-UHFFFAOYSA-N 0 0 186.613 2.990 50 0 in-vitro AFAARN CC(=O)c1c(C)cc(C)cc1C 1081287 166314037 /nfs/dbraw/zinc/31/40/37/166314037.db2.gz XWCIICLTKWRWCI-UHFFFAOYSA-N 0 0 162.232 2.814 50 0 AFAARN CC(=O)c1c(O)cc(C)c(Cl)c1C 1748797 166314222 /nfs/dbraw/zinc/31/42/22/166314222.db2.gz QXNHDQWQEKVOAF-UHFFFAOYSA-N 0 0 198.649 2.865 50 0 in-vitro AFAARN CC(=O)c1c(C)cc(C)c(C=O)c1C 3124045 166314254 /nfs/dbraw/zinc/31/42/54/166314254.db2.gz OHFVIORELMJQOG-UHFFFAOYSA-N 0 0 190.242 2.627 50 0 in-vitro AFAARN CC(=O)c1c(F)ccc(C)c1Cl 2574980 166314290 /nfs/dbraw/zinc/31/42/90/166314290.db2.gz DNESTVGNBQZBHP-UHFFFAOYSA-N 0 0 186.613 2.990 50 0 in-vitro AFAARN CC(=O)c1c(Cl)cncc1Cl 12958741 166314331 /nfs/dbraw/zinc/31/43/31/166314331.db2.gz AWJCMJFTASVFIB-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 AFAARN CC(=O)c1c(F)ccc(F)c1Cl 201337211 166314391 /nfs/dbraw/zinc/31/43/91/166314391.db2.gz MYERFUHABAVVAD-UHFFFAOYSA-N 0 0 190.576 2.821 50 0 in-vitro AFAARN CC(=O)c1c(C)[nH]c2cc(C)ccc12 66324218 166314781 /nfs/dbraw/zinc/31/47/81/166314781.db2.gz URQFZAQYZPSEPC-UHFFFAOYSA-N 0 0 187.242 2.987 50 0 AFAARN CC(=O)c1c(F)cccc1Cl 2575000 166315059 /nfs/dbraw/zinc/31/50/59/166315059.db2.gz DNVGZKIRMBCQEQ-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1c(C)cccc1C 2038864 166315219 /nfs/dbraw/zinc/31/52/19/166315219.db2.gz DDXBCZCBZGPSHD-UHFFFAOYSA-N 0 0 148.205 2.506 50 0 in-vitro AFAARN CC(=O)c1c(C)[nH]c2ccccc12 40336 166315220 /nfs/dbraw/zinc/31/52/20/166315220.db2.gz VFPVFOXCCXHMCF-UHFFFAOYSA-N 0 0 173.215 2.679 50 0 in-vitro AFAARN CC(=O)c1c(C)oc2ccc(O)cc12 268545 166315369 /nfs/dbraw/zinc/31/53/69/166315369.db2.gz SPVYQEMDTUNTIB-UHFFFAOYSA-N 0 0 190.198 2.649 50 0 biogenic,in-vitro AFAARN CC(=O)c1c(C)oc2ccccc12 38889970 166315374 /nfs/dbraw/zinc/31/53/74/166315374.db2.gz YIBHRWJPACMELG-UHFFFAOYSA-N 0 0 174.199 2.944 50 0 in-vitro AFAARN CC(=O)c1cc(-c2ccccc2)on1 39263855 166315741 /nfs/dbraw/zinc/31/57/41/166315741.db2.gz UWBLJVQLPPKWSO-UHFFFAOYSA-N 0 0 187.198 2.544 50 0 AFAARN CC(=O)c1cc(C)ccc1C 1693403 166315755 /nfs/dbraw/zinc/31/57/55/166315755.db2.gz AWKBVLVKQQRRFQ-UHFFFAOYSA-N 0 0 148.205 2.506 50 0 in-vitro AFAARN CC(=O)c1c(O)ccc2ccccc12 164887 166316742 /nfs/dbraw/zinc/31/67/42/166316742.db2.gz VUIOUIWZVKVFCI-UHFFFAOYSA-N 0 0 186.210 2.748 50 0 in-vitro AFAARN CC(=O)c1cc(C)cc(Cl)c1O 1594111 166316761 /nfs/dbraw/zinc/31/67/61/166316761.db2.gz XJSBYHFWKLPSOT-UHFFFAOYSA-N 0 0 184.622 2.557 50 0 AFAARN CC(=O)c1c[nH]c2ccc(C)cc12 71487593 166316772 /nfs/dbraw/zinc/31/67/72/166316772.db2.gz HLLSLFIMBXEYCB-UHFFFAOYSA-N 0 0 173.215 2.679 50 0 AFAARN CC(=O)c1cc(-c2ccccc2)no1 123901 166316773 /nfs/dbraw/zinc/31/67/73/166316773.db2.gz SOHVRTPQGGXAQS-UHFFFAOYSA-N 0 0 187.198 2.544 50 0 in-vitro AFAARN CC(=O)c1cc(C)c(O)c(C)c1C 5679063 166316976 /nfs/dbraw/zinc/31/69/76/166316976.db2.gz NNNLSKHYASLBMC-UHFFFAOYSA-N 0 0 178.231 2.520 50 0 AFAARN CC(=O)c1c[nH]c2c(C)cccc12 21982353 166317257 /nfs/dbraw/zinc/31/72/57/166317257.db2.gz LJRVPYJAWOKMGL-UHFFFAOYSA-N 0 0 173.215 2.679 50 0 in-vitro AFAARN CC(=O)c1c[nH]cc1-c1ccccc1 971636 166317292 /nfs/dbraw/zinc/31/72/92/166317292.db2.gz HTTOZWJDRBYWHH-UHFFFAOYSA-N 0 0 185.226 2.884 50 0 in-vitro AFAARN CC(=O)c1cc(C)c(Cl)cc1F 167963 166317429 /nfs/dbraw/zinc/31/74/29/166317429.db2.gz NOYPJFRXHUSDQL-UHFFFAOYSA-N 0 0 186.613 2.990 50 0 AFAARN CC(=O)c1c[nH]c2cc(F)ccc12 34977567 166317449 /nfs/dbraw/zinc/31/74/49/166317449.db2.gz UZFSNUWTPYUTNB-UHFFFAOYSA-N 0 0 177.178 2.510 50 0 in-vitro AFAARN CC(=O)c1cc(C)cc(C)c1 2039612 166317665 /nfs/dbraw/zinc/31/76/65/166317665.db2.gz BKIHFZLJJUNKMZ-UHFFFAOYSA-N 0 0 148.205 2.506 50 0 AFAARN CC(=O)c1c[nH]c2cc(C)ccc12 35605603 166317666 /nfs/dbraw/zinc/31/76/66/166317666.db2.gz IFTSIDSUDOEALA-UHFFFAOYSA-N 0 0 173.215 2.679 50 0 AFAARN CC(=O)c1cc(C)c(C)cc1C 1587621 166317812 /nfs/dbraw/zinc/31/78/12/166317812.db2.gz GENBEGZNCBFHSU-UHFFFAOYSA-N 0 0 162.232 2.814 50 0 AFAARN CC(=O)c1cc(C)c(F)c(C)c1 12359224 166317941 /nfs/dbraw/zinc/31/79/41/166317941.db2.gz LQRLTWRRCXFFCT-UHFFFAOYSA-N 0 0 166.195 2.645 50 0 in-vitro AFAARN CC(=O)c1cc(C(C)(C)C)ccc1O 1632623 166317990 /nfs/dbraw/zinc/31/79/90/166317990.db2.gz XOCANIQKLIKENC-UHFFFAOYSA-N 0 0 192.258 2.892 50 0 in-vitro AFAARN CC(=O)c1cc(C(C)C)ccc1O 2572745 166318019 /nfs/dbraw/zinc/31/80/19/166318019.db2.gz SGDUYSKZFFCUOU-UHFFFAOYSA-N 0 0 178.231 2.718 50 0 in-vitro AFAARN CC(=O)c1cc(Cl)c(C)cc1O 158271 166318690 /nfs/dbraw/zinc/31/86/90/166318690.db2.gz HDUSGGZSLVCDKY-UHFFFAOYSA-N 0 0 184.622 2.557 50 0 in-vitro AFAARN CC(=O)c1cc(Cl)nc(Cl)c1 77042720 166318891 /nfs/dbraw/zinc/31/88/91/166318891.db2.gz WJQBYWORWVMKAK-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 AFAARN CC(=O)c1cc(Cl)cc(C)c1O 39418018 166318945 /nfs/dbraw/zinc/31/89/45/166318945.db2.gz VDHSOXMNRWSQTC-UHFFFAOYSA-N 0 0 184.622 2.557 50 0 in-vitro AFAARN CC(=O)c1cc(Cl)ccc1F 2243375 166319717 /nfs/dbraw/zinc/31/97/17/166319717.db2.gz GCAFAZLJICOINM-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 AFAARN CC(=O)c1cc(F)ccc1Cl 2584356 166319817 /nfs/dbraw/zinc/31/98/17/166319817.db2.gz KDBNPMAKHFSEBH-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1cc(Cl)cs1 2572194 166319838 /nfs/dbraw/zinc/31/98/38/166319838.db2.gz FKESGQASARHBDC-UHFFFAOYSA-N 0 0 160.625 2.604 50 0 in-vitro AFAARN CC(=O)c1cc(Cl)ccc1C 34514208 166320144 /nfs/dbraw/zinc/32/01/44/166320144.db2.gz UEBGGERYVCEAEL-UHFFFAOYSA-N 0 0 168.623 2.851 50 0 AFAARN CC(=O)c1cc(F)c(F)cc1Cl 2567359 166320157 /nfs/dbraw/zinc/32/01/57/166320157.db2.gz BNODNMUCMFITCS-UHFFFAOYSA-N 0 0 190.576 2.821 50 0 in-vitro AFAARN CC(=O)c1cc(F)cc(Cl)c1 2527757 166320243 /nfs/dbraw/zinc/32/02/43/166320243.db2.gz BVKHCVHYQNGCSC-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1cc(F)c(Cl)cc1F 2539771 166320300 /nfs/dbraw/zinc/32/03/00/166320300.db2.gz XLBICEUZJHYFQG-UHFFFAOYSA-N 0 0 190.576 2.821 50 0 in-vitro AFAARN CC(=O)c1cc(C)sc1C 1081105 166320461 /nfs/dbraw/zinc/32/04/61/166320461.db2.gz PUSJAEJRDNPYKM-UHFFFAOYSA-N 0 0 154.234 2.568 50 0 endogenous,in-man AFAARN CC(=O)c1cc(Cl)cnc1Cl 43827844 166320489 /nfs/dbraw/zinc/32/04/89/166320489.db2.gz GIKHEKSYQNRJRD-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 in-vitro AFAARN CC(=O)c1cc(F)c(Cl)c(F)c1 43502035 166320620 /nfs/dbraw/zinc/32/06/20/166320620.db2.gz RKJDTCARHAMWIW-UHFFFAOYSA-N 0 0 190.576 2.821 50 0 AFAARN CC(=O)c1cc2ccc(C)cc2o1 20389923 166321056 /nfs/dbraw/zinc/32/10/56/166321056.db2.gz ZPLPPHUAGUDZJM-UHFFFAOYSA-N 0 0 174.199 2.944 50 0 in-vitro AFAARN CC(=O)c1ccc(-c2ccccc2)cn1 41208984 166321194 /nfs/dbraw/zinc/32/11/94/166321194.db2.gz LRAHSIJOXHGDRW-UHFFFAOYSA-N 0 0 197.237 2.951 50 0 AFAARN CC(=O)c1cc2cccc(C)c2o1 20389900 166321315 /nfs/dbraw/zinc/32/13/15/166321315.db2.gz AGVOVVZRHJUDAS-UHFFFAOYSA-N 0 0 174.199 2.944 50 0 AFAARN CC(=O)c1cc2cc(F)ccc2[nH]1 82320113 166321377 /nfs/dbraw/zinc/32/13/77/166321377.db2.gz UQHAFOPXGYRFQO-UHFFFAOYSA-N 0 0 177.178 2.510 50 0 AFAARN CC(=O)c1ccc(-n2cccc2)cc1 361438 166321407 /nfs/dbraw/zinc/32/14/07/166321407.db2.gz DXDGPUOOPJCGOL-UHFFFAOYSA-N 0 0 185.226 2.680 50 0 in-vitro AFAARN CC(=O)c1ccc(C)cc1Cl 34582686 166321498 /nfs/dbraw/zinc/32/14/98/166321498.db2.gz MRYQHOMGPMPAJT-UHFFFAOYSA-N 0 0 168.623 2.851 50 0 in-vitro AFAARN CC(=O)c1cc2c(s1)CCCC2 79068539 166321533 /nfs/dbraw/zinc/32/15/33/166321533.db2.gz OOVKGAIPPWKBGJ-UHFFFAOYSA-N 0 0 180.272 2.830 50 0 in-vitro AFAARN CC(=O)c1ccc(Br)cc1 80820 166321817 /nfs/dbraw/zinc/32/18/17/166321817.db2.gz WYECURVXVYPVAT-UHFFFAOYSA-N 0 0 199.047 2.652 50 0 in-vitro AFAARN CC(=O)c1ccc(C(F)(F)F)s1 82387656 166321825 /nfs/dbraw/zinc/32/18/25/166321825.db2.gz XJBFXBLFFYCAMG-UHFFFAOYSA-N 0 0 194.177 2.970 50 0 AFAARN CC(=O)c1ccc(C(C)(C)C)cc1N 52066 166321860 /nfs/dbraw/zinc/32/18/60/166321860.db2.gz PEIHHQGZBIZTPZ-UHFFFAOYSA-N 0 0 191.274 2.769 50 0 AFAARN CC(=O)c1ccc(-c2ccccc2)nc1 39204521 166321903 /nfs/dbraw/zinc/32/19/03/166321903.db2.gz WVVDXJCNTSQZOO-UHFFFAOYSA-N 0 0 197.237 2.951 50 0 AFAARN CC(=O)c1ccc(-c2cccnc2)cc1 21987123 166321914 /nfs/dbraw/zinc/32/19/14/166321914.db2.gz YDAFIGBEEBFUKV-UHFFFAOYSA-N 0 0 197.237 2.951 50 0 AFAARN CC(=O)c1ccc(C)c(Cl)c1 1591219 166322120 /nfs/dbraw/zinc/32/21/20/166322120.db2.gz PREFXQVOGOGFHD-UHFFFAOYSA-N 0 0 168.623 2.851 50 0 AFAARN CC(=O)c1cc2ccccc2cc1O 6296490 166322511 /nfs/dbraw/zinc/32/25/11/166322511.db2.gz QSQDXWXPRUIQMY-UHFFFAOYSA-N 0 0 186.210 2.748 50 0 in-vitro AFAARN CC(=O)c1cc2ccccc2o1 102698 166322575 /nfs/dbraw/zinc/32/25/75/166322575.db2.gz YUTFQTAITWWGFH-UHFFFAOYSA-N 0 0 160.172 2.635 50 0 biogenic,in-vitro AFAARN CC(=O)c1ccc(C(F)F)cc1 39072665 166322944 /nfs/dbraw/zinc/32/29/44/166322944.db2.gz XSVXRIZSFVAIRI-UHFFFAOYSA-N 0 0 170.158 2.827 50 0 in-vitro AFAARN CC(=O)c1ccc(C)c(C)c1 2568010 166323030 /nfs/dbraw/zinc/32/30/30/166323030.db2.gz WPRAXAOJIODQJR-UHFFFAOYSA-N 0 0 148.205 2.506 50 0 in-vitro AFAARN CC(=O)c1ccc(-c2ccncc2)cc1 31997463 166323156 /nfs/dbraw/zinc/32/31/56/166323156.db2.gz LCQWVYDFAHJHLM-UHFFFAOYSA-N 0 0 197.237 2.951 50 0 in-vitro AFAARN CC(=O)c1ccc(C(F)(F)F)cc1 163146 166323208 /nfs/dbraw/zinc/32/32/08/166323208.db2.gz HHAISVSEJFEWBZ-UHFFFAOYSA-N 0 0 188.148 2.908 50 0 in-vitro AFAARN CC(=O)c1ccc(O)c2ccccc12 1720486 166323626 /nfs/dbraw/zinc/32/36/26/166323626.db2.gz SAPGSAHOBOEJDV-UHFFFAOYSA-N 0 0 186.210 2.748 50 0 AFAARN CC(=O)c1ccc(F)c(Cl)c1 157129 166323707 /nfs/dbraw/zinc/32/37/07/166323707.db2.gz PCJPESKRPOTNGU-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1ccc(Cl)c(C)c1 2507458 166323726 /nfs/dbraw/zinc/32/37/26/166323726.db2.gz XOIGZLJCLDWTQH-UHFFFAOYSA-N 0 0 168.623 2.851 50 0 AFAARN CC(=O)c1ccc(OC(C)C)c(F)c1 19871334 166323787 /nfs/dbraw/zinc/32/37/87/166323787.db2.gz QBEHHWVRGNWBOE-UHFFFAOYSA-N 0 0 196.221 2.816 50 0 AFAARN CC(=O)c1ccc(Cl)nc1Cl 71617514 166324977 /nfs/dbraw/zinc/32/49/77/166324977.db2.gz XOEFQKGFPDZVKF-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 in-vitro AFAARN CC(=O)c1ccc(OC(C)C)cc1 149357 166325064 /nfs/dbraw/zinc/32/50/64/166325064.db2.gz YTKFPAFKJWBAFG-UHFFFAOYSA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CC(=O)c1ccc(Cl)cc1 896324 166325089 /nfs/dbraw/zinc/32/50/89/166325089.db2.gz BUZYGTVTZYSBCU-UHFFFAOYSA-N 0 0 154.596 2.543 50 0 in-vitro AFAARN CC(=O)c1ccc(OCCCF)cc1 2585601 166325321 /nfs/dbraw/zinc/32/53/21/166325321.db2.gz MXMOMEDHZLHMBX-UHFFFAOYSA-N 0 0 196.221 2.628 50 0 in-vitro AFAARN CC(=O)c1ccc(O)c(C(C)(C)C)c1 71452283 166325325 /nfs/dbraw/zinc/32/53/25/166325325.db2.gz GWWMYURDYQZZSD-UHFFFAOYSA-N 0 0 192.258 2.892 50 0 AFAARN CC(=O)c1ccc(Cl)cc1F 2528593 166325399 /nfs/dbraw/zinc/32/53/99/166325399.db2.gz OIGMDNONQJGUCF-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1ccc(Cl)s1 35873 166325501 /nfs/dbraw/zinc/32/55/01/166325501.db2.gz HTZGPEHWQCRXGZ-UHFFFAOYSA-N 0 0 160.625 2.604 50 0 in-vitro AFAARN CC(=O)c1ccc(Cl)c(F)c1 2527781 166325517 /nfs/dbraw/zinc/32/55/17/166325517.db2.gz ATZHNDSADJDUPJ-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1ccc2c(c1)CCCC2 3846164 166325544 /nfs/dbraw/zinc/32/55/44/166325544.db2.gz VEPUKHYQNXSSKV-UHFFFAOYSA-N 0 0 174.243 2.768 50 0 AFAARN CC(=O)c1ccc(O)c(C(C)C)c1 34133822 166325722 /nfs/dbraw/zinc/32/57/22/166325722.db2.gz KGNCTFNTJVHWEN-UHFFFAOYSA-N 0 0 178.231 2.718 50 0 AFAARN CC(=O)c1ccc(F)cc1Cl 2584275 166325912 /nfs/dbraw/zinc/32/59/12/166325912.db2.gz CSEMGLVHVZRXQF-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1ccc(OCC(C)C)cc1 2571624 166326106 /nfs/dbraw/zinc/32/61/06/166326106.db2.gz ACRYHNAGXRLMAC-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 in-vitro AFAARN CC(=O)c1cccc2c1CCCC2 22005071 166326640 /nfs/dbraw/zinc/32/66/40/166326640.db2.gz BCZLMXJDECUUDW-UHFFFAOYSA-N 0 0 174.243 2.768 50 0 in-vitro AFAARN CC(=O)c1cccc(F)c1Cl 81991179 166326711 /nfs/dbraw/zinc/32/67/11/166326711.db2.gz YLXXXDDQBMAZKT-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1cccc(C2CC2)c1 16947217 166326857 /nfs/dbraw/zinc/32/68/57/166326857.db2.gz ORLYTWCECJKJCQ-UHFFFAOYSA-N 0 0 160.216 2.767 50 0 in-vitro AFAARN CC(=O)c1ccc2ccc(O)cc2c1 75577126 166326960 /nfs/dbraw/zinc/32/69/60/166326960.db2.gz PXTYNEKQIRKNEZ-UHFFFAOYSA-N 0 0 186.210 2.748 50 0 AFAARN CC(=O)c1ccc2ccccc2c1O 154709 166327205 /nfs/dbraw/zinc/32/72/05/166327205.db2.gz JBGJVMVWYWUVOW-UHFFFAOYSA-N 0 0 186.210 2.748 50 0 in-vitro AFAARN CC(=O)c1cccc(Cl)c1F 12359220 166327432 /nfs/dbraw/zinc/32/74/32/166327432.db2.gz ZHDLNEIXOUIAQO-UHFFFAOYSA-N 0 0 172.586 2.682 50 0 in-vitro AFAARN CC(=O)c1ccc2occc2c1 22129903 166327477 /nfs/dbraw/zinc/32/74/77/166327477.db2.gz HKZKHVRQQAJMBP-UHFFFAOYSA-N 0 0 160.172 2.635 50 0 in-vitro AFAARN CC(=O)c1ccc2nc(C)ccc2c1 43502137 166327580 /nfs/dbraw/zinc/32/75/80/166327580.db2.gz XAGYXRRYHRPACD-UHFFFAOYSA-N 0 0 185.226 2.746 50 0 AFAARN CC(=O)c1ccc2cc(N)ccc2c1 1594919 166327587 /nfs/dbraw/zinc/32/75/87/166327587.db2.gz JNLSPLHVEKEGGK-UHFFFAOYSA-N 0 0 185.226 2.625 50 0 AFAARN CC(=O)c1cccc(C)c1C 2038865 166328217 /nfs/dbraw/zinc/32/82/17/166328217.db2.gz YXJIYJZHAPHBHG-UHFFFAOYSA-N 0 0 148.205 2.506 50 0 in-vitro AFAARN CC(=O)c1cccc(Cl)c1 2039606 166328236 /nfs/dbraw/zinc/32/82/36/166328236.db2.gz UUWJBXKHMMQDED-UHFFFAOYSA-N 0 0 154.596 2.543 50 0 in-vitro AFAARN CC(=O)c1cccc(-n2cccc2)c1 2526678 166328317 /nfs/dbraw/zinc/32/83/17/166328317.db2.gz YCPWTIWLOFQEJJ-UHFFFAOYSA-N 0 0 185.226 2.680 50 0 AFAARN CC(=O)c1cccc(-c2ccncc2)c1 40231671 166328443 /nfs/dbraw/zinc/32/84/43/166328443.db2.gz ZLJWVMPGPJLLBA-UHFFFAOYSA-N 0 0 197.237 2.951 50 0 in-vitro AFAARN CC(=O)c1cccc(Br)c1 167233 166328452 /nfs/dbraw/zinc/32/84/52/166328452.db2.gz JYAQYXOVOHJRCS-UHFFFAOYSA-N 0 0 199.047 2.652 50 0 in-vitro AFAARN CC(=O)c1ccc2ncc(F)cc2c1 261508215 166328453 /nfs/dbraw/zinc/32/84/53/166328453.db2.gz QMAYPAIMLRXVGW-UHFFFAOYSA-N 0 0 189.189 2.577 50 0 AFAARN CC(=O)c1cccc(C(F)(F)F)c1 163150 166328498 /nfs/dbraw/zinc/32/84/98/166328498.db2.gz ABXGMGUHGLQMAW-UHFFFAOYSA-N 0 0 188.148 2.908 50 0 in-vitro AFAARN CC(=O)c1cccc(OC(C)C)c1 2750639 166328514 /nfs/dbraw/zinc/32/85/14/166328514.db2.gz PFAYDCNYNRMAPO-UHFFFAOYSA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CC(=O)c1cccc2ccc(O)cc12 5495802 166328521 /nfs/dbraw/zinc/32/85/21/166328521.db2.gz LFMMPQXQTVJWTB-UHFFFAOYSA-N 0 0 186.210 2.748 50 0 AFAARN CC(=O)c1ccc2cc(O)ccc2c1 1724758 166328578 /nfs/dbraw/zinc/32/85/78/166328578.db2.gz IWRHUCBSLVVLJD-UHFFFAOYSA-N 0 0 186.210 2.748 50 0 in-vitro AFAARN CC(=O)c1ccccc1Br 572837 166329353 /nfs/dbraw/zinc/32/93/53/166329353.db2.gz PIMNFNXBTGPCIL-UHFFFAOYSA-N 0 0 199.047 2.652 50 0 in-vitro AFAARN CC(=O)c1cnc(Cl)cc1Cl 72319836 166329777 /nfs/dbraw/zinc/32/97/77/166329777.db2.gz CUSJXLAXSOGBJJ-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 in-vitro AFAARN CC(=O)c1ccccc1C(F)F 95631346 166330014 /nfs/dbraw/zinc/33/00/14/166330014.db2.gz INIFPGCZERKNSV-UHFFFAOYSA-N 0 0 170.158 2.827 50 0 AFAARN CC(=O)c1cnc(Cl)c(Cl)c1 95093602 166330182 /nfs/dbraw/zinc/33/01/82/166330182.db2.gz XTLLDYXVYZYXRX-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 in-vitro AFAARN CC(=O)c1cnc(-c2ccccc2)o1 90759370 166330372 /nfs/dbraw/zinc/33/03/72/166330372.db2.gz RXNJGAITOPHPKQ-UHFFFAOYSA-N 0 0 187.198 2.544 50 0 in-vitro AFAARN CC(=O)c1ccccc1Cl 1598575 166330843 /nfs/dbraw/zinc/33/08/43/166330843.db2.gz ZDOYHCIRUPHUHN-UHFFFAOYSA-N 0 0 154.596 2.543 50 0 in-vitro AFAARN CC(=O)c1ccccc1OC(C)C 2755404 166330972 /nfs/dbraw/zinc/33/09/72/166330972.db2.gz YFKLYHKKDVPRAI-UHFFFAOYSA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CC(=O)c1cn(C)c2ccc(C)cc12 71492554 166330985 /nfs/dbraw/zinc/33/09/85/166330985.db2.gz URRZIKCELMKUNK-UHFFFAOYSA-N 0 0 187.242 2.689 50 0 AFAARN CC(=O)c1ccccc1C(F)(F)F 2504269 166331483 /nfs/dbraw/zinc/33/14/83/166331483.db2.gz FYDUUODXZQITBF-UHFFFAOYSA-N 0 0 188.148 2.908 50 0 in-vitro AFAARN CC(=O)c1csc(Cl)c1 2572195 166331842 /nfs/dbraw/zinc/33/18/42/166331842.db2.gz CPHPSPVYDLDWBL-UHFFFAOYSA-N 0 0 160.625 2.604 50 0 in-vitro AFAARN CC(=O)c1csc(C(C)(C)C)n1 70848302 166332054 /nfs/dbraw/zinc/33/20/54/166332054.db2.gz AFBLIINTGRGOBD-UHFFFAOYSA-N 0 0 183.276 2.643 50 0 AFAARN CC(=O)c1nc(Cl)ccc1Cl 199542432 166332396 /nfs/dbraw/zinc/33/23/96/166332396.db2.gz NTDFYBQMWYPYNR-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 AFAARN CC(=O)c1coc2c(C)cc(O)cc12 1751994 166332815 /nfs/dbraw/zinc/33/28/15/166332815.db2.gz BKJNXMSTOGEFEI-UHFFFAOYSA-N 0 0 190.198 2.649 50 0 AFAARN CC(=O)c1coc2ccccc12 15443146 166333341 /nfs/dbraw/zinc/33/33/41/166333341.db2.gz CHGABJRZTFUHDT-UHFFFAOYSA-N 0 0 160.172 2.635 50 0 in-vitro AFAARN CC(=O)c1cscc1Cl 95802902 166333480 /nfs/dbraw/zinc/33/34/80/166333480.db2.gz IBBXNLRTRSAJEP-UHFFFAOYSA-N 0 0 160.625 2.604 50 0 AFAARN CC(=O)c1coc2c(C)cccc12 82868177 166333780 /nfs/dbraw/zinc/33/37/80/166333780.db2.gz KZUBMNNQEDYKRH-UHFFFAOYSA-N 0 0 174.199 2.944 50 0 AFAARN CC(=O)c1ncc(Cl)cc1Cl 83138027 166334969 /nfs/dbraw/zinc/33/49/69/166334969.db2.gz FDBXTZVAEKVARE-UHFFFAOYSA-N 0 0 190.029 2.591 50 0 in-vitro AFAARN CC(=O)c1sc(C(C)(C)C)nc1C 32627277 166335045 /nfs/dbraw/zinc/33/50/45/166335045.db2.gz RODSPZYICFCYLS-UHFFFAOYSA-N 0 0 197.303 2.952 50 0 AFAARN CC(=O)c1sc(C(C)(C)C)cc1N 81840 166336035 /nfs/dbraw/zinc/33/60/35/166336035.db2.gz RBLSJHKIPYUAAF-UHFFFAOYSA-N 0 0 197.303 2.830 50 0 in-vitro AFAARN CC(=O)c1ncc(-c2ccccc2)o1 75844532 166336219 /nfs/dbraw/zinc/33/62/19/166336219.db2.gz DEUCIYOXGVBUHV-UHFFFAOYSA-N 0 0 187.198 2.544 50 0 AFAARN CC(=O)c1sc(C2CC2)nc1C 40432810 166336442 /nfs/dbraw/zinc/33/64/42/166336442.db2.gz DHKVYOBELZNIAQ-UHFFFAOYSA-N 0 0 181.260 2.532 50 0 AFAARN CC(=O)c1oc2ccccc2c1C 3389512 166336465 /nfs/dbraw/zinc/33/64/65/166336465.db2.gz MTNZPWYMBRSDTL-UHFFFAOYSA-N 0 0 174.199 2.944 50 0 AFAARN CC(=O)c1sc(C(C)C)nc1C 40445660 166336536 /nfs/dbraw/zinc/33/65/36/166336536.db2.gz ZOEMIHCXMCFTRK-UHFFFAOYSA-N 0 0 183.276 2.778 50 0 AFAARN CC(=O)n1ccc2ccc(Cl)cc21 34751741 166337570 /nfs/dbraw/zinc/33/75/70/166337570.db2.gz RNOAGEFMMQXFBZ-UHFFFAOYSA-N 0 0 193.633 2.955 50 0 AFAARN CC(C)(Br)C(F)(F)F 71791919 166337594 /nfs/dbraw/zinc/33/75/94/166337594.db2.gz QZHKPNGHZXEFHM-UHFFFAOYSA-N 0 0 190.990 2.722 50 0 AFAARN CC(C(F)(F)F)C(F)(F)F 2243144 166337764 /nfs/dbraw/zinc/33/77/64/166337764.db2.gz MKIWPODDHGBZRV-UHFFFAOYSA-N 0 0 166.064 2.747 50 0 in-vitro AFAARN CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C 1646243 166337895 /nfs/dbraw/zinc/33/78/95/166337895.db2.gz WMZURKKTJQPBOJ-UHFFFAOYSA-N 0 0 198.306 2.853 50 0 AFAARN CC(=O)c1sccc1Cl 1401686 166338068 /nfs/dbraw/zinc/33/80/68/166338068.db2.gz GVVITKMOMFXUKN-UHFFFAOYSA-N 0 0 160.625 2.604 50 0 in-vitro AFAARN CC(=S)Nc1ccc(C)cc1 5781283 166338186 /nfs/dbraw/zinc/33/81/86/166338186.db2.gz RTCFUGQNYGWPQI-UHFFFAOYSA-N 0 0 165.261 2.754 50 0 AFAARN CC(=O)n1c(C)c(C)c2ccccc21 2166116 166338699 /nfs/dbraw/zinc/33/86/99/166338699.db2.gz UCHBCCUSCVVGCY-UHFFFAOYSA-N 0 0 187.242 2.918 50 0 AFAARN CC(C)(C)C(=O)NC1CCCCCC1 4677067 166344335 /nfs/dbraw/zinc/34/43/35/166344335.db2.gz SPAXLNXWCWXFRP-UHFFFAOYSA-N 0 0 197.322 2.872 50 0 AFAARN CC(C)(C)C(=O)Nc1ccccc1F 2571625 166344831 /nfs/dbraw/zinc/34/48/31/166344831.db2.gz MFBOBCLYQSWHNT-UHFFFAOYSA-N 0 0 195.237 2.810 50 0 AFAARN CC(C)(C)C(=O)c1ccnc(Cl)c1 43210631 166345139 /nfs/dbraw/zinc/34/51/39/166345139.db2.gz RMDSXKCQRCKVKP-UHFFFAOYSA-N 0 0 197.665 2.964 50 0 AFAARN CC(C)(C)C(=O)c1ccc(O)cc1 32144058 166345168 /nfs/dbraw/zinc/34/51/68/166345168.db2.gz GTFQCBPFABJXEM-UHFFFAOYSA-N 0 0 178.231 2.621 50 0 AFAARN CC(C)(C)C(=O)c1ccccc1 1845494 166345263 /nfs/dbraw/zinc/34/52/63/166345263.db2.gz OECPUBRNDKXFDX-UHFFFAOYSA-N 0 0 162.232 2.915 50 0 AFAARN CC(C)(C)C(=O)c1cccs1 159451 166345418 /nfs/dbraw/zinc/34/54/18/166345418.db2.gz PMUOKYKJIKZPIR-UHFFFAOYSA-N 0 0 168.261 2.977 50 0 AFAARN CC(C)(C)C(=O)Nc1ccccc1 343127 166345839 /nfs/dbraw/zinc/34/58/39/166345839.db2.gz LWJNWXYSLBGWDU-UHFFFAOYSA-N 0 0 177.247 2.671 50 0 in-vitro AFAARN CC(C)(C)C(=O)NCC1CCCCC1 40161653 166345907 /nfs/dbraw/zinc/34/59/07/166345907.db2.gz BPUXMRCTHGHLRL-UHFFFAOYSA-N 0 0 197.322 2.729 50 0 AFAARN CC(C)(C)C(=O)Nc1cccc(F)c1 2565726 166346001 /nfs/dbraw/zinc/34/60/01/166346001.db2.gz MUTPRGMDSOTCJF-UHFFFAOYSA-N 0 0 195.237 2.810 50 0 in-vitro AFAARN CC(C)(C)C(=O)Nc1ccc(F)cc1 166790 166346546 /nfs/dbraw/zinc/34/65/46/166346546.db2.gz DDRGTIBAQBROSP-UHFFFAOYSA-N 0 0 195.237 2.810 50 0 AFAARN CC(C)(C)C(=O)c1cc(F)ccc1O 41207254 166346618 /nfs/dbraw/zinc/34/66/18/166346618.db2.gz LHPABJKHWNGCFB-UHFFFAOYSA-N 0 0 196.221 2.760 50 0 AFAARN CC(C)(C)CC(=O)N1CCCCCC1 5496014 166347772 /nfs/dbraw/zinc/34/77/72/166347772.db2.gz MGDPVJCSGVEQEC-UHFFFAOYSA-N 0 0 197.322 2.825 50 0 AFAARN CC(C)(C)C1CCC(O)CC1 1597124 166347782 /nfs/dbraw/zinc/34/77/82/166347782.db2.gz CCOQPGVQAWPUPE-UHFFFAOYSA-N 0 0 156.269 2.584 50 0 in-vitro AFAARN CC(C)(C)C1=CC=CC1 71257215 166348822 /nfs/dbraw/zinc/34/88/22/166348822.db2.gz NWFVDKHZNWEXAD-UHFFFAOYSA-N 0 0 122.211 2.919 50 0 AFAARN CC(C)(C)CC(=O)NC1CCCCC1 1593121 166348943 /nfs/dbraw/zinc/34/89/43/166348943.db2.gz QKFUDYIYOWGUJJ-UHFFFAOYSA-N 0 0 197.322 2.872 50 0 AFAARN CC(C)(C)C1(O)CCCCC1 1639881 166349128 /nfs/dbraw/zinc/34/91/28/166349128.db2.gz FDZSOJOJVCBNNI-UHFFFAOYSA-N 0 0 156.269 2.728 50 0 AFAARN CC(C)(C)CC(=O)c1ccccn1 34732847 166349748 /nfs/dbraw/zinc/34/97/48/166349748.db2.gz LBFOHFUYEDMEQC-UHFFFAOYSA-N 0 0 177.247 2.701 50 0 AFAARN CC(C)(C)C1=CCC2(CC1)OCCO2 34245827 166349929 /nfs/dbraw/zinc/34/99/29/166349929.db2.gz KKNIKWGCJNXHJE-UHFFFAOYSA-N 0 0 196.290 2.886 50 0 AFAARN CC(C)(C)C1CCC(=O)CC1 1081255 166349988 /nfs/dbraw/zinc/34/99/88/166349988.db2.gz YKFKEYKJGVSEIX-UHFFFAOYSA-N 0 0 154.253 2.792 50 0 in-man AFAARN CC(C)(C)COc1cccc(C=O)c1 199766234 166352835 /nfs/dbraw/zinc/35/28/35/166352835.db2.gz HQYLNKMRHHMXQQ-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 AFAARN CC(C)(C)CNc1ccccn1 5283964 166353000 /nfs/dbraw/zinc/35/30/00/166353000.db2.gz LDKRDTGJDTXAGK-UHFFFAOYSA-N 0 0 164.252 2.540 50 0 AFAARN CC(C)(C)COc1ncccc1F 230536046 166353496 /nfs/dbraw/zinc/35/34/96/166353496.db2.gz DCCVBBVHFLGTIG-UHFFFAOYSA-N 0 0 183.226 2.646 50 0 AFAARN CC(C)(C)COC(=O)C(C)(C)C 405289 166353781 /nfs/dbraw/zinc/35/37/81/166353781.db2.gz KEVRVUAKQLMNFS-UHFFFAOYSA-N 0 0 172.268 2.622 50 0 AFAARN CC(C)(C)COc1ccc(N)cc1F 67800837 166354074 /nfs/dbraw/zinc/35/40/74/166354074.db2.gz SSTLRVJCCSYMRL-UHFFFAOYSA-N 0 0 197.253 2.833 50 0 AFAARN CC(C)(C)COc1cccc(O)c1 59178935 166354117 /nfs/dbraw/zinc/35/41/17/166354117.db2.gz AGIKBFAJBQQMSO-UHFFFAOYSA-N 0 0 180.247 2.817 50 0 AFAARN CC(C)(C)CNc1cccc(O)c1 41051189 166354123 /nfs/dbraw/zinc/35/41/23/166354123.db2.gz ZHOSYHKLGBQUEZ-UHFFFAOYSA-N 0 0 179.263 2.850 50 0 AFAARN CC(C)(C)CNc1cccnc1 41051068 166354375 /nfs/dbraw/zinc/35/43/75/166354375.db2.gz GNYFTORFAKIQDR-UHFFFAOYSA-N 0 0 164.252 2.540 50 0 in-vitro AFAARN CC(C)(C)COc1c(N)cccc1F 67800909 166354504 /nfs/dbraw/zinc/35/45/04/166354504.db2.gz HHRNQZDLWLNRMM-UHFFFAOYSA-N 0 0 197.253 2.833 50 0 AFAARN CC(C)(C)COc1ccc(F)cc1N 41209105 166354812 /nfs/dbraw/zinc/35/48/12/166354812.db2.gz DGALYJSYJDXCGZ-UHFFFAOYSA-N 0 0 197.253 2.833 50 0 AFAARN CC(C)(C)COc1cccc(F)c1N 67800717 166354946 /nfs/dbraw/zinc/35/49/46/166354946.db2.gz DYMSNPCRKBTMNU-UHFFFAOYSA-N 0 0 197.253 2.833 50 0 AFAARN CC(C)(C)N(N=O)c1ccccc1 4113972 166361360 /nfs/dbraw/zinc/36/13/60/166361360.db2.gz RYNVJEJSRDCKMF-UHFFFAOYSA-N 0 0 178.235 2.973 50 0 AFAARN CC(C)(C)NC(=O)Nc1ccccc1 408049 166362535 /nfs/dbraw/zinc/36/25/35/166362535.db2.gz OXCSCSQUAKQKMY-UHFFFAOYSA-N 0 0 192.262 2.607 50 0 AFAARN CC(C)(C)NC(=O)CCC1CCCC1 505438 166364092 /nfs/dbraw/zinc/36/40/92/166364092.db2.gz BLTMKZRWJPFUFR-UHFFFAOYSA-N 0 0 197.322 2.872 50 0 AFAARN CC(C)(C)Nc1cccc(Cl)n1 42783868 166364625 /nfs/dbraw/zinc/36/46/25/166364625.db2.gz HFUKSNJAEZUXKF-UHFFFAOYSA-N 0 0 184.670 2.945 50 0 AFAARN CC(C)(C)Nc1ccccc1 4821892 166365072 /nfs/dbraw/zinc/36/50/72/166365072.db2.gz ABRWESLGGMHKEA-UHFFFAOYSA-N 0 0 149.237 2.897 50 0 AFAARN CC(C)(C)OC(=O)N1CCCC1(C)C 71863856 166367538 /nfs/dbraw/zinc/36/75/38/166367538.db2.gz BQWREAOXJRHDQX-UHFFFAOYSA-N 0 0 199.294 2.796 50 0 in-vitro AFAARN CC(C)(C)OC(=O)N1CCCCCC1 34263193 166367603 /nfs/dbraw/zinc/36/76/03/166367603.db2.gz QZBSPLNCSRGMBA-UHFFFAOYSA-N 0 0 199.294 2.798 50 0 in-vitro AFAARN CC(C)(C)OC(=O)C[Si](C)(C)C 170159088 166367715 /nfs/dbraw/zinc/36/77/15/166367715.db2.gz HOHBQWITMXOSOW-UHFFFAOYSA-N 0 0 188.343 2.666 50 0 AFAARN CC(C)(C)OC(=O)N1C=CC=CC=C1 71786981 166367746 /nfs/dbraw/zinc/36/77/46/166367746.db2.gz FUVALZLITQRGIP-UHFFFAOYSA-N 0 0 193.246 2.821 50 0 AFAARN CC(C)(C)OC(=O)N1CCC=CCC1 21303745 166367801 /nfs/dbraw/zinc/36/78/01/166367801.db2.gz XUNAYZIHVQJKGX-UHFFFAOYSA-N 0 0 197.278 2.574 50 0 in-vitro AFAARN CC(C)(C)OC(=O)N1C=CCCCC1 71772067 166368866 /nfs/dbraw/zinc/36/88/66/166368866.db2.gz JIGRKDDXGVKCEK-UHFFFAOYSA-N 0 0 197.278 2.921 50 0 in-vitro AFAARN CC(C)(C)OC(=O)N1CCCC12CC2 91305301 166369130 /nfs/dbraw/zinc/36/91/30/166369130.db2.gz GEGJXDCDOIUIQG-UHFFFAOYSA-N 0 0 197.278 2.550 50 0 in-vitro AFAARN CC(C)(C)OC(=O)N1[C@H]2CCCC[C@H]21 34568531 166369232 /nfs/dbraw/zinc/36/92/32/166369232.db2.gz BWBYMNXVYXQBGF-USUYBEQLSA-N 0 0 197.278 2.548 50 0 AFAARN CC(C)(C)OC(=O)N1C=CCCC1 12650666 166369312 /nfs/dbraw/zinc/36/93/12/166369312.db2.gz VIBQTJLMJANION-UHFFFAOYSA-N 0 0 183.251 2.531 50 0 in-vitro AFAARN CC(C)(C)OC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2 71789810 166369743 /nfs/dbraw/zinc/36/97/43/166369743.db2.gz BZBMBZJUNPMEBD-IVZWLZJFSA-N 0 0 194.274 2.540 50 0 AFAARN CC(C)(C)OC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2 21992234 166370422 /nfs/dbraw/zinc/37/04/22/166370422.db2.gz BZBMBZJUNPMEBD-KXUCPTDWSA-N 0 0 194.274 2.540 50 0 AFAARN CC(C)(C)OC(=O)Nc1ccoc1 39094478 166370449 /nfs/dbraw/zinc/37/04/49/166370449.db2.gz SBFLPNJYWRKWFT-UHFFFAOYSA-N 0 0 183.207 2.627 50 0 AFAARN CC(C)(C)OC(=O)c1ccc(F)cc1 2379366 166370485 /nfs/dbraw/zinc/37/04/85/166370485.db2.gz ZZLARVGXLOCKHG-UHFFFAOYSA-N 0 0 196.221 2.781 50 0 in-vitro AFAARN CC(C)(C)OC(=O)NC1CCCCC1 1720490 166370487 /nfs/dbraw/zinc/37/04/87/166370487.db2.gz DNSTUAQHBFISRZ-UHFFFAOYSA-N 0 0 199.294 2.844 50 0 in-vitro AFAARN CC(C)(C)OC(=O)N[C@@H]1CC=CCC1 34622480 166370492 /nfs/dbraw/zinc/37/04/92/166370492.db2.gz IRBIWNJTHWLIMD-SECBINFHSA-N 0 0 197.278 2.620 50 0 AFAARN CC(C)(C)OC(=O)c1ccccc1 1675334 166370609 /nfs/dbraw/zinc/37/06/09/166370609.db2.gz LYDRKKWPKKEMNZ-UHFFFAOYSA-N 0 0 178.231 2.642 50 0 in-vitro AFAARN CC(C)(C)OC(=O)c1cccs1 34070907 166370833 /nfs/dbraw/zinc/37/08/33/166370833.db2.gz KJHXSOOIOVLNPZ-UHFFFAOYSA-N 0 0 184.260 2.703 50 0 in-vitro AFAARN CC(C)(C)OC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 71789811 166370970 /nfs/dbraw/zinc/37/09/70/166370970.db2.gz BZBMBZJUNPMEBD-AEJSXWLSSA-N 0 0 194.274 2.540 50 0 AFAARN CC(C)(C)OC(=O)Nc1ccco1 158480 166370977 /nfs/dbraw/zinc/37/09/77/166370977.db2.gz QUPYDDORIVFDHP-UHFFFAOYSA-N 0 0 183.207 2.627 50 0 AFAARN CC(C)(C)OC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 21992237 166371232 /nfs/dbraw/zinc/37/12/32/166371232.db2.gz BZBMBZJUNPMEBD-UTLUCORTSA-N 0 0 194.274 2.540 50 0 AFAARN CC(C)(C)OC(=O)N[C@H]1CC=CCC1 34622479 166371312 /nfs/dbraw/zinc/37/13/12/166371312.db2.gz IRBIWNJTHWLIMD-VIFPVBQESA-N 0 0 197.278 2.620 50 0 AFAARN CC(C)(C)OC(=O)N[C@@H]1C=CCCC1 34076423 166371317 /nfs/dbraw/zinc/37/13/17/166371317.db2.gz IGUWAWPWEGILKR-SECBINFHSA-N 0 0 197.278 2.620 50 0 AFAARN CC(C)(C)OC(=O)N[C@H]1C=CCCC1 34076422 166371361 /nfs/dbraw/zinc/37/13/61/166371361.db2.gz IGUWAWPWEGILKR-VIFPVBQESA-N 0 0 197.278 2.620 50 0 AFAARN CC(C)(C)OC(=O)c1ccsc1 33359017 166371640 /nfs/dbraw/zinc/37/16/40/166371640.db2.gz YPPDPANYMIUZJG-UHFFFAOYSA-N 0 0 184.260 2.703 50 0 AFAARN CC(C)(C)Oc1ccc(C=O)cc1 2168458 166372381 /nfs/dbraw/zinc/37/23/81/166372381.db2.gz VWSFZYXXQDKXKQ-UHFFFAOYSA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CC(C)(C)OC(F)(F)C(F)F 2525763 166372481 /nfs/dbraw/zinc/37/24/81/166372481.db2.gz MXQPKYCQVNRWJV-UHFFFAOYSA-N 0 0 174.137 2.659 50 0 in-vitro AFAARN CC(C)(C)OCc1cccc(N)c1 20507451 166372543 /nfs/dbraw/zinc/37/25/43/166372543.db2.gz GBMBKGPSYIFCSP-UHFFFAOYSA-N 0 0 179.263 2.584 50 0 in-vitro AFAARN CC(C)(C)OP(O)OC(C)(C)C 4352559 166372939 /nfs/dbraw/zinc/37/29/39/166372939.db2.gz RRJHOMPUEYYASJ-UHFFFAOYSA-N 0 0 194.211 2.836 50 0 AFAARN CC(C)(C)OCc1cccc(O)c1 219145496 166372959 /nfs/dbraw/zinc/37/29/59/166372959.db2.gz SCXJYWWBWGXPDN-UHFFFAOYSA-N 0 0 180.247 2.707 50 0 AFAARN CC(C)(C)Oc1ccc(F)cc1N 20507028 166373214 /nfs/dbraw/zinc/37/32/14/166373214.db2.gz TZPORLMVZKVDQL-UHFFFAOYSA-N 0 0 183.226 2.585 50 0 AFAARN CC(C)(C)Oc1cccc(C=O)c1 2579045 166373459 /nfs/dbraw/zinc/37/34/59/166373459.db2.gz SKELHDLJYLXUSL-UHFFFAOYSA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CC(C)(C)OCc1ccccc1O 238114740 166373731 /nfs/dbraw/zinc/37/37/31/166373731.db2.gz STEBGWWYSZVMPC-UHFFFAOYSA-N 0 0 180.247 2.707 50 0 AFAARN CC(C)(C)OC1C2C=CC1C=C2 1081219 166373879 /nfs/dbraw/zinc/37/38/79/166373879.db2.gz PTTSCAGWOHYHDN-UHFFFAOYSA-N 0 0 164.248 2.542 50 0 AFAARN CC(C)(C)Oc1ccc(O)cc1 2578097 166373917 /nfs/dbraw/zinc/37/39/17/166373917.db2.gz CIICLJLSRUHUBY-UHFFFAOYSA-N 0 0 166.220 2.570 50 0 in-vitro AFAARN CC(C)(C)Oc1ccc(N)cc1F 20507019 166373942 /nfs/dbraw/zinc/37/39/42/166373942.db2.gz AIQNVLMXQIDZMI-UHFFFAOYSA-N 0 0 183.226 2.585 50 0 AFAARN CC(C)(C)OCc1ccc(O)cc1 142186020 166374064 /nfs/dbraw/zinc/37/40/64/166374064.db2.gz ZHSLEKBHMADHDX-UHFFFAOYSA-N 0 0 180.247 2.707 50 0 AFAARN CC(C)(C)Oc1cc(F)ccc1N 52122293 166374088 /nfs/dbraw/zinc/37/40/88/166374088.db2.gz CDPWSESMTRSJDD-UHFFFAOYSA-N 0 0 183.226 2.585 50 0 AFAARN CC(C)(C)OC(C)(C)C 2034122 166374124 /nfs/dbraw/zinc/37/41/24/166374124.db2.gz AQEFLFZSWDEAIP-UHFFFAOYSA-N 0 0 130.231 2.600 50 0 in-vitro AFAARN CC(C)(C)P(O)C(C)(C)C 2507493 166374838 /nfs/dbraw/zinc/37/48/38/166374838.db2.gz RKTKWZAIKQNOIU-UHFFFAOYSA-N 0 0 162.213 2.973 50 0 in-vitro AFAARN CC(C)(C)Pc1ccccc1 2568875 166374885 /nfs/dbraw/zinc/37/48/85/166374885.db2.gz ZSSMIQURWRIOCN-UHFFFAOYSA-N 0 0 166.204 2.789 50 0 AFAARN CC(C)(C)Oc1ccccc1 1718954 166374895 /nfs/dbraw/zinc/37/48/95/166374895.db2.gz PNKZBZPLRKCVLI-UHFFFAOYSA-N 0 0 150.221 2.864 50 0 in-vitro AFAARN CC(C)(C)Oc1ccccc1C=O 2579047 166374988 /nfs/dbraw/zinc/37/49/88/166374988.db2.gz NAGSWLQWNWNACQ-UHFFFAOYSA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CC(C)(C)Oc1cccc(Cl)n1 44583829 166375063 /nfs/dbraw/zinc/37/50/63/166375063.db2.gz PLDRTFJRLUKTTA-UHFFFAOYSA-N 0 0 185.654 2.912 50 0 AFAARN CC(C)(C)Oc1ccccc1O 13376043 166375133 /nfs/dbraw/zinc/37/51/33/166375133.db2.gz CEGFADRHLIZQIP-UHFFFAOYSA-N 0 0 166.220 2.570 50 0 in-vitro AFAARN CC(C)(C)[C@@H]1CCCCC1=O 2166916 166375492 /nfs/dbraw/zinc/37/54/92/166375492.db2.gz ZRYDPLOWJSFQAE-MRVPVSSYSA-N 0 0 154.253 2.792 50 0 AFAARN CC(C)(C)[C@@H](O)C1CCCC1 2528234 166375635 /nfs/dbraw/zinc/37/56/35/166375635.db2.gz BCTWRMZVIPKMLP-VIFPVBQESA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)(C)[C@@H]1CCCC(=O)C1 5284149 166375896 /nfs/dbraw/zinc/37/58/96/166375896.db2.gz YJZOKOQSQKNYLW-MRVPVSSYSA-N 0 0 154.253 2.792 50 0 AFAARN CC(C)(C)[C@@H](O)c1ccccc1 2169744 166376105 /nfs/dbraw/zinc/37/61/05/166376105.db2.gz YBVRFTBNIZWMSK-JTQLQIEISA-N 0 0 164.248 2.766 50 0 in-vitro AFAARN CC(C)(C)[C@@H]1CCC(=O)[C@H](F)C1 36466527 166376214 /nfs/dbraw/zinc/37/62/14/166376214.db2.gz FDEQGSUXDUOCAO-HTQZYQBOSA-N 0 0 172.243 2.740 50 0 AFAARN CC(C)(C)[C@@H]1C(=O)Nc2ccccc21 100553867 166376234 /nfs/dbraw/zinc/37/62/34/166376234.db2.gz ZWUOJQIVHKBXQU-JTQLQIEISA-N 0 0 189.258 2.768 50 0 in-vitro AFAARN CC(C)(C)[C@@H]1CCCC[C@@H]1O 1758751 166376309 /nfs/dbraw/zinc/37/63/09/166376309.db2.gz DLTWBMHADAJAAZ-BDAKNGLRSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)(C)[C@H]1CC[C@@H](O)CC1 100006871 166376394 /nfs/dbraw/zinc/37/63/94/166376394.db2.gz CCOQPGVQAWPUPE-KYZUINATSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)(C)[C@@H](O)C1CCCCC1 2169740 166376463 /nfs/dbraw/zinc/37/64/63/166376463.db2.gz SHNBWIOMPFKTMH-JTQLQIEISA-N 0 0 170.296 2.974 50 0 in-vitro AFAARN CC(C)(C)[C@@H]1COc2ccccc2N1 169156 166376671 /nfs/dbraw/zinc/37/66/71/166376671.db2.gz NAGHJJKXKIKNES-NSHDSACASA-N 0 0 191.274 2.906 50 0 AFAARN CC(C)(C)[C@@H](O)Cc1ccccc1 4794984 166377255 /nfs/dbraw/zinc/37/72/55/166377255.db2.gz PDQJOXWPESMTAG-NSHDSACASA-N 0 0 178.275 2.636 50 0 in-vitro AFAARN CC(C)(C)[C@@H]1CCC(=O)[C@@H](F)C1 36466529 166377345 /nfs/dbraw/zinc/37/73/45/166377345.db2.gz FDEQGSUXDUOCAO-SFYZADRCSA-N 0 0 172.243 2.740 50 0 AFAARN CC(C)(C)[C@@H]1CCCC[C@H]1O 1758747 166377370 /nfs/dbraw/zinc/37/73/70/166377370.db2.gz DLTWBMHADAJAAZ-RKDXNWHRSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)(C)[C@H]1CC[C@H](O)CC1 100012347 166377380 /nfs/dbraw/zinc/37/73/80/166377380.db2.gz CCOQPGVQAWPUPE-DTORHVGOSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)(C)[C@H](O)C1CCCC1 5225291 166377988 /nfs/dbraw/zinc/37/79/88/166377988.db2.gz BCTWRMZVIPKMLP-SECBINFHSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)(C)[C@H](O)C1CCCCC1 2169739 166378199 /nfs/dbraw/zinc/37/81/99/166378199.db2.gz SHNBWIOMPFKTMH-SNVBAGLBSA-N 0 0 170.296 2.974 50 0 in-vitro AFAARN CC(C)(C)[C@@](C)(O)c1ccccc1 3121838 166378574 /nfs/dbraw/zinc/37/85/74/166378574.db2.gz HVYOVJPTWXVNKQ-LBPRGKRZSA-N 0 0 178.275 2.940 50 0 AFAARN CC(C)(C)[C@H]1C(=O)Nc2ccccc21 57936664 166378873 /nfs/dbraw/zinc/37/88/73/166378873.db2.gz ZWUOJQIVHKBXQU-SNVBAGLBSA-N 0 0 189.258 2.768 50 0 in-vitro AFAARN CC(C)(C)[C@H](O)c1ccccc1 1730144 166379618 /nfs/dbraw/zinc/37/96/18/166379618.db2.gz YBVRFTBNIZWMSK-SNVBAGLBSA-N 0 0 164.248 2.766 50 0 in-vitro AFAARN CC(C)(C)[C@H](O)Cc1ccccc1 4794981 166379767 /nfs/dbraw/zinc/37/97/67/166379767.db2.gz PDQJOXWPESMTAG-LLVKDONJSA-N 0 0 178.275 2.636 50 0 in-vitro AFAARN CC(C)(C)[C@H]1CCCC(=O)C1 4946226 166380174 /nfs/dbraw/zinc/38/01/74/166380174.db2.gz YJZOKOQSQKNYLW-QMMMGPOBSA-N 0 0 154.253 2.792 50 0 AFAARN CC(C)(C)[C@H]1COc2ccccc2N1 2575821 166380241 /nfs/dbraw/zinc/38/02/41/166380241.db2.gz NAGHJJKXKIKNES-LLVKDONJSA-N 0 0 191.274 2.906 50 0 AFAARN CC(C)(C)[C@H]1CCCCC1=O 2166915 166380292 /nfs/dbraw/zinc/38/02/92/166380292.db2.gz ZRYDPLOWJSFQAE-QMMMGPOBSA-N 0 0 154.253 2.792 50 0 AFAARN CC(C)(C)c1c(F)cc(O)cc1F 116278877 166380299 /nfs/dbraw/zinc/38/02/99/166380299.db2.gz DMBJHRKFWWSSOC-UHFFFAOYSA-N 0 0 186.201 2.968 50 0 in-vitro AFAARN CC(C)(C)c1c(C(C)(C)C)c1=O 5354984 166380809 /nfs/dbraw/zinc/38/08/09/166380809.db2.gz NLSBZJJINHYWGM-UHFFFAOYSA-N 0 0 166.264 2.517 50 0 in-vitro AFAARN CC(C)(C)[Si](C)(C)n1ccnc1 169747062 166381028 /nfs/dbraw/zinc/38/10/28/166381028.db2.gz VUENSYJCBOSTCS-UHFFFAOYSA-N 0 0 182.343 2.736 50 0 AFAARN CC(C)(C)[Si](C)(C)c1nccs1 169747632 166381187 /nfs/dbraw/zinc/38/11/87/166381187.db2.gz DKQFKRXPJSBPOF-UHFFFAOYSA-N 0 0 199.395 2.859 50 0 AFAARN CC(C)(C)[C@H]1CCCC[C@@H]1O 1758749 166381190 /nfs/dbraw/zinc/38/11/90/166381190.db2.gz DLTWBMHADAJAAZ-IUCAKERBSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)(C)[C@H]1CCCC[C@H]1O 1758746 166381688 /nfs/dbraw/zinc/38/16/88/166381688.db2.gz DLTWBMHADAJAAZ-DTWKUNHWSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)(C)[Si](C)(C)C#N 170155963 166381902 /nfs/dbraw/zinc/38/19/02/166381902.db2.gz CWAKIXKDPQTVTA-UHFFFAOYSA-N 0 0 141.290 2.558 50 0 AFAARN CC(C)(C)[C@H]1CCC(=O)[C@H](F)C1 36466528 166381941 /nfs/dbraw/zinc/38/19/41/166381941.db2.gz FDEQGSUXDUOCAO-JGVFFNPUSA-N 0 0 172.243 2.740 50 0 AFAARN CC(C)(C)[S@@](=O)c1cccs1 281108 166382002 /nfs/dbraw/zinc/38/20/02/166382002.db2.gz YKDMLEGAOSGYBZ-LLVKDONJSA-N 0 0 188.317 2.654 50 0 AFAARN CC(C)(C)[C@H]1CCC(=O)[C@@H](F)C1 36466530 166382045 /nfs/dbraw/zinc/38/20/45/166382045.db2.gz FDEQGSUXDUOCAO-YUMQZZPRSA-N 0 0 172.243 2.740 50 0 AFAARN CC(C)(C)[S@](=O)c1cccs1 6645795 166382063 /nfs/dbraw/zinc/38/20/63/166382063.db2.gz YKDMLEGAOSGYBZ-NSHDSACASA-N 0 0 188.317 2.654 50 0 AFAARN CC(C)(C)[C@](C)(O)c1ccccc1 3121837 166382069 /nfs/dbraw/zinc/38/20/69/166382069.db2.gz HVYOVJPTWXVNKQ-GFCCVEGCSA-N 0 0 178.275 2.940 50 0 AFAARN CC(C)(C)c1cc(C=O)ccc1O 33605323 166382648 /nfs/dbraw/zinc/38/26/48/166382648.db2.gz IBZZAKITZYDOFP-UHFFFAOYSA-N 0 0 178.231 2.502 50 0 in-vitro AFAARN CC(C)(C)c1ccc(CCO)cc1 1680847 166382661 /nfs/dbraw/zinc/38/26/61/166382661.db2.gz NZGMMENPUKHODD-UHFFFAOYSA-N 0 0 178.275 2.519 50 0 AFAARN CC(C)(C)c1cc(F)cc(C=O)c1 98213715 166382817 /nfs/dbraw/zinc/38/28/17/166382817.db2.gz YJHLPVRRCMLBFU-UHFFFAOYSA-N 0 0 180.222 2.936 50 0 AFAARN CC(C)(C)c1ccc(C=O)cc1O 95713347 166382874 /nfs/dbraw/zinc/38/28/74/166382874.db2.gz FSVIZUKIXXXTAE-UHFFFAOYSA-N 0 0 178.231 2.502 50 0 in-vitro AFAARN CC(C)(C)c1ccc(O)cc1 1666982 166383091 /nfs/dbraw/zinc/38/30/91/166383091.db2.gz QHPQWRBYOIRBIT-UHFFFAOYSA-N 0 0 150.221 2.690 50 0 endogenous,in-man AFAARN CC(C)(C)c1cc2cccnc2[nH]1 1398815 166383120 /nfs/dbraw/zinc/38/31/20/166383120.db2.gz ZUVOATWKIJYDMN-UHFFFAOYSA-N 0 0 174.247 2.860 50 0 in-vitro AFAARN CC(C)(C)c1ccc(C=O)c(O)c1 12956522 166383188 /nfs/dbraw/zinc/38/31/88/166383188.db2.gz UYRSLWPKZKASRB-UHFFFAOYSA-N 0 0 178.231 2.502 50 0 in-vitro AFAARN CC(C)(C)c1ccc(C=O)cc1 1845477 166383225 /nfs/dbraw/zinc/38/32/25/166383225.db2.gz OTXINXDGSUFPNU-UHFFFAOYSA-N 0 0 162.232 2.797 50 0 in-vitro AFAARN CC(C)(C)c1ccc(O)c(C=O)c1 1387078 166383372 /nfs/dbraw/zinc/38/33/72/166383372.db2.gz ZVCQQLGWGRTXGC-UHFFFAOYSA-N 0 0 178.231 2.502 50 0 in-vitro AFAARN CC(C)(C)c1ccc(N)c(F)c1 38916135 166383478 /nfs/dbraw/zinc/38/34/78/166383478.db2.gz BKDLIDXUWLWPSD-UHFFFAOYSA-N 0 0 167.227 2.705 50 0 AFAARN CC(C)(C)c1ccc(C(N)=S)cc1 162924 166383617 /nfs/dbraw/zinc/38/36/17/166383617.db2.gz HZODWYBXBKXJLB-UHFFFAOYSA-N 0 0 193.315 2.618 50 0 in-vitro AFAARN CC(C)(C)c1ccc(C=O)s1 34412396 166383802 /nfs/dbraw/zinc/38/38/02/166383802.db2.gz GJUJYHIUGGUILF-UHFFFAOYSA-N 0 0 168.261 2.858 50 0 AFAARN CC(C)(C)c1cc(O)cc(C=O)c1 34382466 166384007 /nfs/dbraw/zinc/38/40/07/166384007.db2.gz XTJJGRVUCJCFOW-UHFFFAOYSA-N 0 0 178.231 2.502 50 0 in-vitro AFAARN CC(C)(C)c1ccc(N)cc1 12358671 166384009 /nfs/dbraw/zinc/38/40/09/166384009.db2.gz WRDWWAVNELMWAM-UHFFFAOYSA-N 0 0 149.237 2.566 50 0 in-vitro AFAARN CC(C)(C)c1ccc(CCCO)cc1 19729355 166384148 /nfs/dbraw/zinc/38/41/48/166384148.db2.gz QFIGRGCEUZQJNG-UHFFFAOYSA-N 0 0 192.302 2.909 50 0 in-vitro AFAARN CC(C)(C)c1c[nH]c(=S)o1 78210654 166384198 /nfs/dbraw/zinc/38/41/98/166384198.db2.gz OVEGODRUHBMZLX-UHFFFAOYSA-N 0 0 157.238 2.635 50 0 in-vitro AFAARN CC(C)(C)c1cc(N)ccc1F 143056984 166384304 /nfs/dbraw/zinc/38/43/04/166384304.db2.gz NSRDYZLDPZBTFM-UHFFFAOYSA-N 0 0 167.227 2.705 50 0 AFAARN CC(C)(C)c1cc(N)c(O)c(Cl)c1 123141 166384374 /nfs/dbraw/zinc/38/43/74/166384374.db2.gz PTWRZJLGVPYQLE-UHFFFAOYSA-N 0 0 199.681 2.925 50 0 AFAARN CC(C)(C)c1cc(C(F)(F)F)n[nH]1 4567311 166384400 /nfs/dbraw/zinc/38/44/00/166384400.db2.gz YIEPWAOKLZRBEL-UHFFFAOYSA-N 0 0 192.184 2.726 50 0 in-vitro AFAARN CC(C)(C)c1cc(N)n(C(C)(C)C)n1 35572244 166384670 /nfs/dbraw/zinc/38/46/70/166384670.db2.gz CQCGLMBJVRDWGL-UHFFFAOYSA-N 0 0 195.310 2.518 50 0 in-vitro AFAARN CC(C)(C)c1ccc(NC=O)cc1 39315211 166384773 /nfs/dbraw/zinc/38/47/73/166384773.db2.gz LWWYYLIKZSQFFZ-UHFFFAOYSA-N 0 0 177.247 2.552 50 0 in-vitro AFAARN CC(C)(C)c1ccc2c(c1)OCO2 2149578 166385333 /nfs/dbraw/zinc/38/53/33/166385333.db2.gz GKIMVZDPIWPNIU-UHFFFAOYSA-N 0 0 178.231 2.713 50 0 AFAARN CC(C)(C)c1cccc2c1OCC2=O 35652507 166385543 /nfs/dbraw/zinc/38/55/43/166385543.db2.gz HGPYMMGKQVMBIP-UHFFFAOYSA-N 0 0 190.242 2.559 50 0 AFAARN CC(C)(C)c1coc(=S)[nH]1 34204088 166385686 /nfs/dbraw/zinc/38/56/86/166385686.db2.gz QPLZPSQXPYQKQT-UHFFFAOYSA-N 0 0 157.238 2.635 50 0 AFAARN CC(C)(C)c1ccccc1N 1675824 166385712 /nfs/dbraw/zinc/38/57/12/166385712.db2.gz AEIOZWYBDBVCGW-UHFFFAOYSA-N 0 0 149.237 2.566 50 0 AFAARN CC(C)(C)c1cccc(O)c1 2012740 166386043 /nfs/dbraw/zinc/38/60/43/166386043.db2.gz CYEKUDPFXBLGHH-UHFFFAOYSA-N 0 0 150.221 2.690 50 0 in-vitro AFAARN CC(C)(C)c1cccc(C=O)c1 36532759 166386262 /nfs/dbraw/zinc/38/62/62/166386262.db2.gz HKEQMVXZDQLSDY-UHFFFAOYSA-N 0 0 162.232 2.797 50 0 AFAARN CC(C)(C)c1ccc2c(c1)[C@H](O)CC2 19727083 166386432 /nfs/dbraw/zinc/38/64/32/166386432.db2.gz ZFVNKELWXMPTGU-GFCCVEGCSA-N 0 0 190.286 2.964 50 0 in-vitro AFAARN CC(C)(C)c1ccccc1 1693606 166386440 /nfs/dbraw/zinc/38/64/40/166386440.db2.gz YTZKOQUCBOVLHL-UHFFFAOYSA-N 0 0 134.222 2.984 50 0 in-vitro AFAARN CC(C)(C)c1n[nH]c2ccccc12 76190060 166386677 /nfs/dbraw/zinc/38/66/77/166386677.db2.gz PCJCYWZFDBHLGN-UHFFFAOYSA-N 0 0 174.247 2.860 50 0 AFAARN CC(C)(C)c1cccc(C=O)c1O 2569184 166386794 /nfs/dbraw/zinc/38/67/94/166386794.db2.gz ROILLNJICXGZQQ-UHFFFAOYSA-N 0 0 178.231 2.502 50 0 in-vitro AFAARN CC(C)(C)c1cccc(N)c1 4242207 166386940 /nfs/dbraw/zinc/38/69/40/166386940.db2.gz DPKTVUKEPNBABS-UHFFFAOYSA-N 0 0 149.237 2.566 50 0 in-vitro AFAARN CC(C)(C)c1ccc2c(c1)[C@@H](O)CC2 19727084 166387029 /nfs/dbraw/zinc/38/70/29/166387029.db2.gz ZFVNKELWXMPTGU-LBPRGKRZSA-N 0 0 190.286 2.964 50 0 in-vitro AFAARN CC(C)(C)c1ccc2c(c1)CCN2 37116760 166387268 /nfs/dbraw/zinc/38/72/68/166387268.db2.gz DCWWFXGCBMZVFC-UHFFFAOYSA-N 0 0 175.275 2.952 50 0 in-vitro AFAARN CC(C)(C)c1ccco1 2556978 166387348 /nfs/dbraw/zinc/38/73/48/166387348.db2.gz BGQBONSBNSNYIO-UHFFFAOYSA-N 0 0 124.183 2.577 50 0 AFAARN CC(C)(C)c1cccc(F)c1O 39125784 166387368 /nfs/dbraw/zinc/38/73/68/166387368.db2.gz HXSHBPODBUFXPT-UHFFFAOYSA-N 0 0 168.211 2.829 50 0 in-vitro AFAARN CC(C)(C)c1ccccc1C=O 39120398 166387443 /nfs/dbraw/zinc/38/74/43/166387443.db2.gz TWQRQNJOSFBCJV-UHFFFAOYSA-N 0 0 162.232 2.797 50 0 AFAARN CC(C)(C)c1ccccc1O 2012739 166387460 /nfs/dbraw/zinc/38/74/60/166387460.db2.gz WJQOZHYUIDYNHM-UHFFFAOYSA-N 0 0 150.221 2.690 50 0 in-vitro AFAARN CC(C)(C)c1cccc2c1OCCN2 62521184 166387503 /nfs/dbraw/zinc/38/75/03/166387503.db2.gz MRZBTDWFZJWEAO-UHFFFAOYSA-N 0 0 191.274 2.788 50 0 in-vitro AFAARN CC(C)(C)c1csc(=S)[nH]1 2511155 166387521 /nfs/dbraw/zinc/38/75/21/166387521.db2.gz LORVDQSPQDOFQN-UHFFFAOYSA-N 0 0 173.306 2.729 50 0 AFAARN CC(C)(C)c1cn2ccccc2n1 4235097 166387620 /nfs/dbraw/zinc/38/76/20/166387620.db2.gz PGLHGXMDGUTQON-UHFFFAOYSA-N 0 0 174.247 2.632 50 0 in-vitro AFAARN CC(C)(C)c1ccc2oc(N)nc2c1 20136400 166387673 /nfs/dbraw/zinc/38/76/73/166387673.db2.gz DQUOOHJLHOWIHQ-UHFFFAOYSA-N 0 0 190.246 2.708 50 0 in-vitro AFAARN CC(C)(C)c1nc2cc(N)ccc2o1 19512439 166389685 /nfs/dbraw/zinc/38/96/85/166389685.db2.gz YAIJJYNDSHDPIB-UHFFFAOYSA-N 0 0 190.246 2.708 50 0 in-vitro AFAARN CC(C)(C)c1nc2cnccc2o1 66054419 166389691 /nfs/dbraw/zinc/38/96/91/166389691.db2.gz UCSGJYWVCRIWKF-UHFFFAOYSA-N 0 0 176.219 2.520 50 0 in-vitro AFAARN CC(C)(C)c1nc2ccccc2[nH]1 144226 166389933 /nfs/dbraw/zinc/38/99/33/166389933.db2.gz ZQWHWRQRGKZTSE-UHFFFAOYSA-N 0 0 174.247 2.860 50 0 in-vitro AFAARN CC(C)(C)n1cnc2ccc(F)cc21 38537630 166391732 /nfs/dbraw/zinc/39/17/32/166391732.db2.gz TVPCNQYYHVKHOZ-UHFFFAOYSA-N 0 0 192.237 2.930 50 0 in-vitro AFAARN CC(C)(C)n1ccc(C(F)(F)F)n1 77868379 166392210 /nfs/dbraw/zinc/39/22/10/166392210.db2.gz SJPJRACIVGKRDQ-UHFFFAOYSA-N 0 0 192.184 2.657 50 0 AFAARN CC(C)(C)n1cnc2ccccc21 75935172 166392852 /nfs/dbraw/zinc/39/28/52/166392852.db2.gz NWIJKJXHRDULIU-UHFFFAOYSA-N 0 0 174.247 2.791 50 0 AFAARN CC(C)(C)n1nccc1C1CC1 170618850 166392935 /nfs/dbraw/zinc/39/29/35/166392935.db2.gz YMSWSHIAJHKOOC-UHFFFAOYSA-N 0 0 164.252 2.516 50 0 AFAARN CC(C)(CO)C1CCCCC1 2600043 166397242 /nfs/dbraw/zinc/39/72/42/166397242.db2.gz HLVYTWAZPRTCMW-UHFFFAOYSA-N 0 0 156.269 2.585 50 0 AFAARN CC(C)(CO)c1ccccc1Cl 32007783 166398464 /nfs/dbraw/zinc/39/84/64/166398464.db2.gz LZWCEHXIXLLQIT-UHFFFAOYSA-N 0 0 184.666 2.610 50 0 in-vitro AFAARN CC(C)(Cl)OC(C)(C)Cl 2007468 166399451 /nfs/dbraw/zinc/39/94/51/166399451.db2.gz BULHJTXRZFEUDQ-UHFFFAOYSA-N 0 0 171.067 2.953 50 0 AFAARN CC(C)(O)Cc1cccc(Cl)c1 19780389 166408930 /nfs/dbraw/zinc/40/89/30/166408930.db2.gz JNJIFPQDIPGVED-UHFFFAOYSA-N 0 0 184.666 2.653 50 0 in-vitro AFAARN CC(C)(O)c1ccccc1Cl 37379772 166411602 /nfs/dbraw/zinc/41/16/02/166411602.db2.gz UALUYGFVNLQVFT-UHFFFAOYSA-N 0 0 170.639 2.567 50 0 in-vitro AFAARN CC(C)(O)c1nc2ccccc2s1 39220665 166412554 /nfs/dbraw/zinc/41/25/54/166412554.db2.gz FBKGJBUZMQAVRO-UHFFFAOYSA-N 0 0 193.271 2.524 50 0 in-vitro AFAARN CC(C)=C1CC[C@H](C)C[C@@H]1O 6037423 166414008 /nfs/dbraw/zinc/41/40/08/166414008.db2.gz JGVWYJDASSSGEK-WPRPVWTQSA-N 0 0 154.253 2.504 50 0 AFAARN CC(C)=CCC[C@H](C)CCO 1532246 166416230 /nfs/dbraw/zinc/41/62/30/166416230.db2.gz QMVPMAAFGQKVCJ-JTQLQIEISA-N 0 0 156.269 2.751 50 0 endogenous,in-man AFAARN CC(C)=CCOc1ccc(C=O)cc1 14443321 166417701 /nfs/dbraw/zinc/41/77/01/166417701.db2.gz ZCAMZJYDORGUOV-UHFFFAOYSA-N 0 0 190.242 2.844 50 0 in-vitro AFAARN CC(C)C(=O)N[C@H](C)c1cccs1 32986494 166425668 /nfs/dbraw/zinc/42/56/68/166425668.db2.gz SMQFAZCLXPZFOI-MRVPVSSYSA-N 0 0 197.303 2.581 50 0 AFAARN CC(C)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 34863380 166426117 /nfs/dbraw/zinc/42/61/17/166426117.db2.gz BETSLGLYFYYDKE-GMTAPVOTSA-N 0 0 197.322 2.583 50 0 AFAARN CC(C)C(=O)Nc1c(F)cccc1F 70218485 166426445 /nfs/dbraw/zinc/42/64/45/166426445.db2.gz GNPAETCSHIDHRP-UHFFFAOYSA-N 0 0 199.200 2.559 50 0 AFAARN CC(C)C(=O)c1ccc(N(C)C)cc1 33487607 166428410 /nfs/dbraw/zinc/42/84/10/166428410.db2.gz PCCMMAUTWSOKRJ-UHFFFAOYSA-N 0 0 191.274 2.591 50 0 AFAARN CC(C)C(C)(C)Cl 2600025 166428465 /nfs/dbraw/zinc/42/84/65/166428465.db2.gz HEMQRALQJLCVBR-UHFFFAOYSA-N 0 0 120.623 2.660 50 0 in-vitro AFAARN CC(C)C1(O)C2CC3CC(C2)CC1C3 34925586 166429336 /nfs/dbraw/zinc/42/93/36/166429336.db2.gz ZYAFZSLKABJJJQ-UHFFFAOYSA-N 0 0 194.318 2.830 50 0 AFAARN CC(C)C1=C[C@H]2CCC[C@@H]12 71785554 166430998 /nfs/dbraw/zinc/43/09/98/166430998.db2.gz IOGDQRKNZKNYGN-RKDXNWHRSA-N 0 0 136.238 2.999 50 0 AFAARN CC(C)CC(=O)c1ccccc1 1697410 166435363 /nfs/dbraw/zinc/43/53/63/166435363.db2.gz HEOVGVNITGAUKL-UHFFFAOYSA-N 0 0 162.232 2.915 50 0 AFAARN CC(C)CC(=O)c1cccs1 32006527 166435421 /nfs/dbraw/zinc/43/54/21/166435421.db2.gz HPNIWPZCGICRIJ-UHFFFAOYSA-N 0 0 168.261 2.977 50 0 in-vitro AFAARN CC(C)CCC[C@@H](C)CCO 2041115 166438538 /nfs/dbraw/zinc/43/85/38/166438538.db2.gz PRNCMAKCNVRZFX-SNVBAGLBSA-N 0 0 158.285 2.831 50 0 endogenous,in-man AFAARN CC(C)CCC[C@H](C)CCO 1561960 166442800 /nfs/dbraw/zinc/44/28/00/166442800.db2.gz PRNCMAKCNVRZFX-JTQLQIEISA-N 0 0 158.285 2.831 50 0 endogenous,in-man AFAARN CC(C)CCNC(=O)c1cccs1 362718 166444508 /nfs/dbraw/zinc/44/45/08/166444508.db2.gz VNFMHXIHXJIFRW-UHFFFAOYSA-N 0 0 197.303 2.524 50 0 AFAARN CC(C)CCOc1cccc(C=O)c1 19094307 166449183 /nfs/dbraw/zinc/44/91/83/166449183.db2.gz BTNXPSPSJDQCEA-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 in-vitro AFAARN CC(C)CCOc1ccc(F)cc1N 14629837 166450622 /nfs/dbraw/zinc/45/06/22/166450622.db2.gz CJLRSACOKGOKTG-UHFFFAOYSA-N 0 0 197.253 2.833 50 0 AFAARN CC(C)CC[C@@H]1CCC(=O)C1 82730651 166451144 /nfs/dbraw/zinc/45/11/44/166451144.db2.gz KEKGVGPMNJKXQT-SECBINFHSA-N 0 0 154.253 2.792 50 0 AFAARN CC(C)CCc1nccs1 131881368 166451809 /nfs/dbraw/zinc/45/18/09/166451809.db2.gz QTSOWORZJQVVLI-UHFFFAOYSA-N 0 0 155.266 2.732 50 0 AFAARN CC(C)CCc1ccccc1N 39947609 166452466 /nfs/dbraw/zinc/45/24/66/166452466.db2.gz RFVAXXMMLNCSIJ-UHFFFAOYSA-N 0 0 163.264 2.857 50 0 in-vitro AFAARN CC(C)CCn1ncc(N)c1C(C)C 85634771 166454868 /nfs/dbraw/zinc/45/48/68/166454868.db2.gz GDMXXUBTDGHZDI-UHFFFAOYSA-N 0 0 195.310 2.635 50 0 AFAARN CC(C)CNc1ccccc1F 19944237 166476146 /nfs/dbraw/zinc/47/61/46/166476146.db2.gz CDBBVWFFYVAZGX-UHFFFAOYSA-N 0 0 167.227 2.894 50 0 AFAARN CC(C)COC(F)(F)C(F)F 67802960 166476921 /nfs/dbraw/zinc/47/69/21/166476921.db2.gz OBAYXRZHJPDDHB-UHFFFAOYSA-N 0 0 174.137 2.517 50 0 in-vitro AFAARN CC(C)COc1cccc(Cl)n1 34156445 166477990 /nfs/dbraw/zinc/47/79/90/166477990.db2.gz YFVRESCNHCTHFL-UHFFFAOYSA-N 0 0 185.654 2.770 50 0 AFAARN CC(C)COc1ccc(F)c(O)c1 261493443 166478190 /nfs/dbraw/zinc/47/81/90/166478190.db2.gz BEHWXIBDQWCJIY-UHFFFAOYSA-N 0 0 184.210 2.566 50 0 AFAARN CC(C)COc1ccc(N)cc1Cl 12879792 166478753 /nfs/dbraw/zinc/47/87/53/166478753.db2.gz TXBJPPNVNUGOMN-UHFFFAOYSA-N 0 0 199.681 2.957 50 0 in-vitro AFAARN CC(C)COc1ccc(Cl)cc1N 19805167 166478938 /nfs/dbraw/zinc/47/89/38/166478938.db2.gz HDYFZIBCLZCJHO-UHFFFAOYSA-N 0 0 199.681 2.957 50 0 AFAARN CC(C)COc1ccc([C@H](C)O)cc1 12506432 166479593 /nfs/dbraw/zinc/47/95/93/166479593.db2.gz ISIRRYYGTXHVRQ-JTQLQIEISA-N 0 0 194.274 2.775 50 0 in-vitro AFAARN CC(C)C[C@@H]1CCCC[C@@H]1O 22017939 166485248 /nfs/dbraw/zinc/48/52/48/166485248.db2.gz IKYSUHQDDSDEHS-UWVGGRQHSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)C[C@@H](O)c1ccccc1 21951975 166486902 /nfs/dbraw/zinc/48/69/02/166486902.db2.gz KWXSTAUVUZAMGW-LLVKDONJSA-N 0 0 164.248 2.766 50 0 AFAARN CC(C)Cc1ccc(CCCO)cc1 59970208 166501155 /nfs/dbraw/zinc/50/11/55/166501155.db2.gz JFAIHGYUKITHLQ-UHFFFAOYSA-N 0 0 192.302 2.810 50 0 in-vitro AFAARN CC(C)Cc1nc2ccccc2[nH]1 509669 166504275 /nfs/dbraw/zinc/50/42/75/166504275.db2.gz ICSHJXKBLINVJB-UHFFFAOYSA-N 0 0 174.247 2.761 50 0 in-vitro AFAARN CC(C)Nc1c(N)cccc1Cl 20381494 166551114 /nfs/dbraw/zinc/55/11/14/166551114.db2.gz YIILUJIILCYFNQ-UHFFFAOYSA-N 0 0 184.670 2.743 50 0 in-vitro AFAARN CC(C)Nc1cc(F)ccc1F 19907863 166551174 /nfs/dbraw/zinc/55/11/74/166551174.db2.gz UFDPHGGPXUIWSP-UHFFFAOYSA-N 0 0 171.190 2.785 50 0 AFAARN CC(C)OC(=O)c1ccc(Cl)cc1 32161467 166555669 /nfs/dbraw/zinc/55/56/69/166555669.db2.gz VOLPFZRDHTWKTD-UHFFFAOYSA-N 0 0 198.649 2.905 50 0 in-vitro AFAARN CC(C)OP(C)(=O)OC(C)C 2039561 166558710 /nfs/dbraw/zinc/55/87/10/166558710.db2.gz WOAFDHWYKSOANX-UHFFFAOYSA-N 0 0 180.184 2.659 50 0 in-vivo AFAARN CC(C)Oc1cc(N)ccc1Cl 69635018 166561013 /nfs/dbraw/zinc/56/10/13/166561013.db2.gz QRZBEHUXMWTNTE-UHFFFAOYSA-N 0 0 185.654 2.709 50 0 in-vitro AFAARN CC(C)Oc1ccc(F)cc1 41393099 166561647 /nfs/dbraw/zinc/56/16/47/166561647.db2.gz CQNOLDRFHJLOPA-UHFFFAOYSA-N 0 0 154.184 2.613 50 0 in-vitro AFAARN CC(C)SC(C)C 1674077 166563839 /nfs/dbraw/zinc/56/38/39/166563839.db2.gz XYWDPYKBIRQXQS-UHFFFAOYSA-N 0 0 118.245 2.536 50 0 endogenous,in-man AFAARN CC(C)Sc1ccc(C=O)cc1 77944236 166566294 /nfs/dbraw/zinc/56/62/94/166566294.db2.gz SIPXRBLFWCFUIE-UHFFFAOYSA-N 0 0 180.272 3.000 50 0 in-vitro AFAARN CC(C)Sc1ccc(O)cc1 37995574 166567283 /nfs/dbraw/zinc/56/72/83/166567283.db2.gz DVDGHEZGPNPQAV-UHFFFAOYSA-N 0 0 168.261 2.893 50 0 AFAARN CC(C)SCc1ccco1 1850892 166567351 /nfs/dbraw/zinc/56/73/51/166567351.db2.gz WCHRNAKORAINOJ-UHFFFAOYSA-N 0 0 156.250 2.921 50 0 endogenous,in-man AFAARN CC(C)[C@@H](C)Nc1cccc(F)n1 40711584 166573901 /nfs/dbraw/zinc/57/39/01/166573901.db2.gz RJRHCVRHUHZNDR-MRVPVSSYSA-N 0 0 182.242 2.677 50 0 AFAARN CC(C)[C@@H](C)[C@](C)(O)C(C)C 2170878 166574990 /nfs/dbraw/zinc/57/49/90/166574990.db2.gz LTDLYPRKTPWSIT-NXEZZACHSA-N 0 0 158.285 2.686 50 0 AFAARN CC(C)[C@@H]1CCCCCC1=O 34454595 166583228 /nfs/dbraw/zinc/58/32/28/166583228.db2.gz NABXJCRMBVOBFI-VIFPVBQESA-N 0 0 154.253 2.792 50 0 AFAARN CC(C)[C@@H]1CC[C@H](C)C(=O)C1 1626971 166586932 /nfs/dbraw/zinc/58/69/32/166586932.db2.gz GCRTVIUGJCJVDD-DTWKUNHWSA-N 0 0 154.253 2.648 50 0 endogenous,in-man AFAARN CC(C)[C@@](C)(CO)c1ccccc1 2143513 166596669 /nfs/dbraw/zinc/59/66/69/166596669.db2.gz UZXCOGFSMVBBNZ-GFCCVEGCSA-N 0 0 178.275 2.593 50 0 AFAARN CC(C)[C@@]12C[C@@H]1C(C)(C)C(=O)[C@H]2C 71786809 166598857 /nfs/dbraw/zinc/59/88/57/166598857.db2.gz OMPCWPMAKZZMAJ-KBVBSXBZSA-N 0 0 180.291 2.894 50 0 AFAARN CC(C)[C@H](C)[C@@](C)(O)C(C)C 2170882 166602628 /nfs/dbraw/zinc/60/26/28/166602628.db2.gz LTDLYPRKTPWSIT-UWVGGRQHSA-N 0 0 158.285 2.686 50 0 AFAARN CC(C)[C@H](CC(N)=O)c1ccco1 5912692 166603532 /nfs/dbraw/zinc/60/35/32/166603532.db2.gz YXPVSPSHYQFDQR-QMMMGPOBSA-N 0 0 181.235 2.945 50 0 biogenic AFAARN CC(C)[C@H](C)c1ccncc1 8701066 166603751 /nfs/dbraw/zinc/60/37/51/166603751.db2.gz VFYCEFUVIBPANU-VIFPVBQESA-N 0 0 149.237 2.841 50 0 AFAARN CC(C)[C@H](C)Nc1cccc(F)n1 40711586 166604474 /nfs/dbraw/zinc/60/44/74/166604474.db2.gz RJRHCVRHUHZNDR-QMMMGPOBSA-N 0 0 182.242 2.677 50 0 AFAARN CC(C)[C@H](O)CCc1ccccc1 31361720 166611539 /nfs/dbraw/zinc/61/15/39/166611539.db2.gz XMYCBALIUJOUKD-GFCCVEGCSA-N 0 0 178.275 2.636 50 0 AFAARN CC(C)[C@H](O)Cc1ccc(Cl)cc1 32009732 166611740 /nfs/dbraw/zinc/61/17/40/166611740.db2.gz CBAJDMVADUVMKD-LLVKDONJSA-N 0 0 198.693 2.899 50 0 AFAARN CC(C)[C@H](O)C1CCCCC1 2019935 166612166 /nfs/dbraw/zinc/61/21/66/166612166.db2.gz DZNUOUOIPRQTTB-JTQLQIEISA-N 0 0 156.269 2.584 50 0 in-man AFAARN CC(C)[C@H]1CCC(=O)C[C@H]1C 84685719 166613479 /nfs/dbraw/zinc/61/34/79/166613479.db2.gz IBFKCSXNSLCITI-PSASIEDQSA-N 0 0 154.253 2.648 50 0 in-vitro AFAARN CC(C)[C@H]1CCCC(=O)CC1 82159761 166613999 /nfs/dbraw/zinc/61/39/99/166613999.db2.gz UXKHYNGZHNLMJD-VIFPVBQESA-N 0 0 154.253 2.792 50 0 in-vitro AFAARN CC(C)[C@H]1CC[C@]2(C)CCC(=O)O[C@H]12 71786217 166616353 /nfs/dbraw/zinc/61/63/53/166616353.db2.gz BFGWZEQTMHYVEM-YUSALJHKSA-N 0 0 196.290 2.764 50 0 AFAARN CC(C)[C@H]1CNc2ccccc21 34109766 166617754 /nfs/dbraw/zinc/61/77/54/166617754.db2.gz ASZQCOOQPFGESL-SNVBAGLBSA-N 0 0 161.248 2.852 50 0 in-vitro AFAARN CC(C)[C@H]1C[C@@H](O)c2ccccc21 82618530 166620276 /nfs/dbraw/zinc/62/02/76/166620276.db2.gz UAUSFZLVYDLYSY-VXGBXAGGSA-N 0 0 176.259 2.863 50 0 AFAARN CC(C)[C@H]1OC[C@H](c2ccccc2)O1 402184 166622403 /nfs/dbraw/zinc/62/24/03/166622403.db2.gz LYTZYXJGLNHQAS-NEPJUHHUSA-N 0 0 192.258 2.757 50 0 in-vitro AFAARN CC(C)[C@]12CC(=O)C(C)(C)[C@H]1C2 71786810 166625013 /nfs/dbraw/zinc/62/50/13/166625013.db2.gz GVLKANPTYNHFPR-KCJUWKMLSA-N 0 0 166.264 2.648 50 0 AFAARN CC(C)c1cc(Cl)ccn1 34071173 166625997 /nfs/dbraw/zinc/62/59/97/166625997.db2.gz PMEPPZBLQNOHJA-UHFFFAOYSA-N 0 0 155.628 2.858 50 0 in-vitro AFAARN CC(C)c1cc(N)ccc1F 39088531 166627235 /nfs/dbraw/zinc/62/72/35/166627235.db2.gz AEWMVMHKUNCBIR-UHFFFAOYSA-N 0 0 153.200 2.531 50 0 in-vitro AFAARN CC(C)c1cc2cccnc2[nH]1 5138432 166629606 /nfs/dbraw/zinc/62/96/06/166629606.db2.gz ZLXXGCGRNLCQDN-UHFFFAOYSA-N 0 0 160.220 2.686 50 0 AFAARN CC(C)c1ccc(C=O)cc1 968248 166630291 /nfs/dbraw/zinc/63/02/91/166630291.db2.gz WTWBUQJHJGUZCY-UHFFFAOYSA-N 0 0 148.205 2.623 50 0 in-man,metabolite AFAARN CC(C)c1ccc([C@@H](C)CO)cc1 2164195 166631781 /nfs/dbraw/zinc/63/17/81/166631781.db2.gz DGWSPUSOJBEVIJ-JTQLQIEISA-N 0 0 178.275 2.906 50 0 in-vitro AFAARN CC(C)c1ccc(N=S=O)cc1 96032104 166632296 /nfs/dbraw/zinc/63/22/96/166632296.db2.gz RVGAVHGTOXPJBX-UHFFFAOYSA-N 0 0 181.260 2.838 50 0 AFAARN CC(C)c1ccc(Cl)nc1 34540084 166632898 /nfs/dbraw/zinc/63/28/98/166632898.db2.gz DNJROFGCOSDKIL-UHFFFAOYSA-N 0 0 155.628 2.858 50 0 in-vitro AFAARN CC(C)c1ccc([C@H](C)O)cc1 1692766 166632978 /nfs/dbraw/zinc/63/29/78/166632978.db2.gz LPWMXVJCBUKVQH-VIFPVBQESA-N 0 0 164.248 2.863 50 0 in-vitro AFAARN CC(C)c1ccc([C@@H](C)O)cc1 1692765 166633041 /nfs/dbraw/zinc/63/30/41/166633041.db2.gz LPWMXVJCBUKVQH-SECBINFHSA-N 0 0 164.248 2.863 50 0 in-vitro AFAARN CC(C)c1ccc2oc(N)nc2c1 20136398 166634402 /nfs/dbraw/zinc/63/44/02/166634402.db2.gz PGWHHIUTOAJRHW-UHFFFAOYSA-N 0 0 176.219 2.533 50 0 AFAARN CC(C)c1nc(-c2ccccc2)no1 39271206 166636953 /nfs/dbraw/zinc/63/69/53/166636953.db2.gz LJQVRBYODUPFNI-UHFFFAOYSA-N 0 0 188.230 2.860 50 0 AFAARN CC/C=C\CC[C@@]1(C)CCC(=O)O1 34484540 166661095 /nfs/dbraw/zinc/66/10/95/166661095.db2.gz NIKDJTTZUYNCMM-WYGGZMRJSA-N 0 0 182.263 2.829 50 0 AFAARN CC/C=C\CC[C@]1(C)CCC(=O)O1 34484539 166661198 /nfs/dbraw/zinc/66/11/98/166661198.db2.gz NIKDJTTZUYNCMM-DOGVGXBMSA-N 0 0 182.263 2.829 50 0 AFAARN CC1(C)C=Cc2c(N)ccc(F)c21 261507564 166667289 /nfs/dbraw/zinc/66/72/89/166667289.db2.gz JWIYZDANYVPIIJ-UHFFFAOYSA-N 0 0 177.222 2.712 50 0 AFAARN CC1(C)C=CC=CC(C)(C)C1=O 39437526 166667610 /nfs/dbraw/zinc/66/76/10/166667610.db2.gz LEVMANXXIOYVLL-UHFFFAOYSA-N 0 0 164.248 2.734 50 0 AFAARN CC1(C)CC(=O)CC(C)(C)C1 1592407 166668015 /nfs/dbraw/zinc/66/80/15/166668015.db2.gz OQJMHUOCLRCSED-UHFFFAOYSA-N 0 0 154.253 2.792 50 0 in-vitro AFAARN CC1(C)CCCCCC1=O 39259018 166671464 /nfs/dbraw/zinc/67/14/64/166671464.db2.gz UJALODPLYNRSNS-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 AFAARN CC1(C)CCNc2ccc(F)cc21 95917726 166676967 /nfs/dbraw/zinc/67/69/67/166676967.db2.gz CYJFFYMQADHIRH-UHFFFAOYSA-N 0 0 179.238 2.919 50 0 in-vitro AFAARN CC1(C)CC[C@H]([C@H]2CCCCC2=O)O1 526733 166680327 /nfs/dbraw/zinc/68/03/27/166680327.db2.gz KJHYLOVDJJYXEH-GXSJLCMTSA-N 0 0 196.290 2.703 50 0 biogenic AFAARN CC1(C)CNc2cc(Cl)ccc2O1 36220515 166683312 /nfs/dbraw/zinc/68/33/12/166683312.db2.gz MJQQQMHDPDCNLG-UHFFFAOYSA-N 0 0 197.665 2.923 50 0 AFAARN CC1(C)Cc2cc(F)ccc2C1=O 96326969 166692111 /nfs/dbraw/zinc/69/21/11/166692111.db2.gz YLZKDXQYVAKNNL-UHFFFAOYSA-N 0 0 178.206 2.591 50 0 AFAARN CC1(C)OC[C@H](c2ccccc2)O1 399622 166696077 /nfs/dbraw/zinc/69/60/77/166696077.db2.gz SFDXYHMRHIVYET-SNVBAGLBSA-N 0 0 178.231 2.511 50 0 AFAARN CC1(C)[C@@H]2C=C[C@@]1(C)CC2 1733040 166699675 /nfs/dbraw/zinc/69/96/75/166699675.db2.gz KUKRLSJNTMLPPK-SCZZXKLOSA-N 0 0 136.238 2.999 50 0 biogenic,in-vitro AFAARN CC1(O)c2ccccc2-c2ccccc21 1038927 166707510 /nfs/dbraw/zinc/70/75/10/166707510.db2.gz ZMXJQEIJNHMYDY-UHFFFAOYSA-N 0 0 196.249 2.923 50 0 in-vitro AFAARN CC1([C@@](C)(O)c2ccccc2)CC1 2160096 166711012 /nfs/dbraw/zinc/71/10/12/166711012.db2.gz JKVXNQHAQDPGRQ-LBPRGKRZSA-N 0 0 176.259 2.694 50 0 AFAARN CC1=C(Br)CCC1 71786650 166711464 /nfs/dbraw/zinc/71/14/64/166711464.db2.gz NEDZFKVJIOXYIB-UHFFFAOYSA-N 0 0 161.042 2.839 50 0 AFAARN CC1=CC(=O)O[C@@H](c2ccccc2)C1 161893 166720297 /nfs/dbraw/zinc/72/02/97/166720297.db2.gz SVMFLXHTBXCJEJ-LLVKDONJSA-N 0 0 188.226 2.621 50 0 AFAARN CC1=CC(C)(C)Nc2cc(O)ccc21 98178222 166720339 /nfs/dbraw/zinc/72/03/39/166720339.db2.gz GDXFUCLITVBASU-UHFFFAOYSA-N 0 0 189.258 3.000 50 0 AFAARN CC1=CC(=O)O[C@H](c2ccccc2)C1 161897 166720450 /nfs/dbraw/zinc/72/04/50/166720450.db2.gz SVMFLXHTBXCJEJ-NSHDSACASA-N 0 0 188.226 2.621 50 0 AFAARN CC1=CCC2(COC(C)OC2)[C@H](C)C1 238613 166722940 /nfs/dbraw/zinc/72/29/40/166722940.db2.gz IDESPEIRNJTAMU-VOMCLLRMSA-N 0 0 196.290 2.742 50 0 biogenic AFAARN CC1=CC=Cc2ccccc2NC1=O 45028012 166723144 /nfs/dbraw/zinc/72/31/44/166723144.db2.gz ZOXJTLGLSMVCQE-UHFFFAOYSA-N 0 0 185.226 2.598 50 0 AFAARN CC1=CCC[C@H]2C[C@@]12C 71785519 166723238 /nfs/dbraw/zinc/72/32/38/166723238.db2.gz YGZPVOZQYHWJLE-IUCAKERBSA-N 0 0 122.211 2.753 50 0 AFAARN CC1=CCCCC1 57986567 166723293 /nfs/dbraw/zinc/72/32/93/166723293.db2.gz CTMHWPIWNRWQEG-UHFFFAOYSA-N 0 0 96.173 2.507 50 0 biogenic,in-vitro AFAARN CC1=C[C@@H](C)C2(COCOC2)[C@H](C)C1 518813 166731003 /nfs/dbraw/zinc/73/10/03/166731003.db2.gz JYDWOSCGQPCWRO-GHMZBOCLSA-N 0 0 196.290 2.599 50 0 biogenic AFAARN CC1=C[C@H](C)C2(COCOC2)[C@@H](C)C1 518814 166732481 /nfs/dbraw/zinc/73/24/81/166732481.db2.gz JYDWOSCGQPCWRO-QWRGUYRKSA-N 0 0 196.290 2.599 50 0 biogenic AFAARN CC1=N[C@H](C)S[C@H](C)S1 31544993 166740287 /nfs/dbraw/zinc/74/02/87/166740287.db2.gz NFYXFXOCHNOCMZ-NJGYIYPDSA-N 0 0 161.295 2.577 50 0 AFAARN CC1CCC(C)CC1 1677086 166743101 /nfs/dbraw/zinc/74/31/01/166743101.db2.gz QRMPKOFEUHIBNM-UHFFFAOYSA-N 0 0 112.216 2.833 50 0 biogenic,in-vitro AFAARN CC1CCN(C(=O)OC(C)(C)C)CC1 2527153 166749658 /nfs/dbraw/zinc/74/96/58/166749658.db2.gz OXSSNJRGXRJNPX-UHFFFAOYSA-N 0 0 199.294 2.653 50 0 AFAARN CC=C(CC)CC 1699529 166753336 /nfs/dbraw/zinc/75/33/36/166753336.db2.gz XMYFZAWUNVHVGI-UHFFFAOYSA-N 0 0 98.189 2.753 50 0 AFAARN CCC(=O)CCc1ccccc1 2166503 166755349 /nfs/dbraw/zinc/75/53/49/166755349.db2.gz GLVAUXMKXKUEEA-UHFFFAOYSA-N 0 0 162.232 2.598 50 0 in-vitro AFAARN CCC(=O)C(C)(C)c1ccccc1 1726793 166755874 /nfs/dbraw/zinc/75/58/74/166755874.db2.gz KEMOSTULIVJDHL-UHFFFAOYSA-N 0 0 176.259 2.943 50 0 in-vitro AFAARN CCC(=O)Cc1ccc(C)cc1 32006084 166759299 /nfs/dbraw/zinc/75/92/99/166759299.db2.gz BHQNLESEZHPANI-UHFFFAOYSA-N 0 0 162.232 2.517 50 0 in-vitro AFAARN CCC(=O)Cc1cccc(Cl)c1 32007638 166759402 /nfs/dbraw/zinc/75/94/02/166759402.db2.gz WXZRRRDXXMEZSO-UHFFFAOYSA-N 0 0 182.650 2.862 50 0 AFAARN CCC(=O)OC/C=C\c1ccccc1 8616482 166770013 /nfs/dbraw/zinc/77/00/13/166770013.db2.gz KGDJMNKPBUNHGY-TWGQIWQCSA-N 0 0 190.242 2.653 50 0 endogenous,in-man AFAARN CCC(=O)Nc1ccccc1CC 362083 166770532 /nfs/dbraw/zinc/77/05/32/166770532.db2.gz RSQPZJUMXVEWBR-UHFFFAOYSA-N 0 0 177.247 2.598 50 0 AFAARN CCC(=O)Nc1ccc(C)c(Cl)c1 363246 166770654 /nfs/dbraw/zinc/77/06/54/166770654.db2.gz DJKZTHGBRJVGNO-UHFFFAOYSA-N 0 0 197.665 2.997 50 0 AFAARN CCC(=O)Nc1ccc(Cl)cc1 399564 166770768 /nfs/dbraw/zinc/77/07/68/166770768.db2.gz FFHGCIYKPNISDY-UHFFFAOYSA-N 0 0 183.638 2.689 50 0 AFAARN CCC(=O)Nc1c(C)cccc1CC 128580 166770790 /nfs/dbraw/zinc/77/07/90/166770790.db2.gz UNLJHIWSNWSNKA-UHFFFAOYSA-N 0 0 191.274 2.906 50 0 AFAARN CCC(=O)Nc1ccc(C)c(C)c1 362025 166772100 /nfs/dbraw/zinc/77/21/00/166772100.db2.gz PLMXIUPNZHAGEM-UHFFFAOYSA-N 0 0 177.247 2.652 50 0 AFAARN CCC(=O)Nc1c(C)cccc1C 363486 166772228 /nfs/dbraw/zinc/77/22/28/166772228.db2.gz TXBNRQUPSDOCGX-UHFFFAOYSA-N 0 0 177.247 2.652 50 0 AFAARN CCC(=O)O[C@H](C)c1ccccc1 409239 166772795 /nfs/dbraw/zinc/77/27/95/166772795.db2.gz WCIQNYOXLZQQMU-SECBINFHSA-N 0 0 178.231 2.701 50 0 endogenous,in-man AFAARN CCC(=O)[C@H](C)CC(C)C 76575673 166773242 /nfs/dbraw/zinc/77/32/42/166773242.db2.gz MZTSMUNNNLVGKC-MRVPVSSYSA-N 0 0 142.242 2.648 50 0 AFAARN CCC(=O)O[C@@H](C)c1ccccc1 409238 166774095 /nfs/dbraw/zinc/77/40/95/166774095.db2.gz WCIQNYOXLZQQMU-VIFPVBQESA-N 0 0 178.231 2.701 50 0 endogenous,in-man AFAARN CCC(=O)c1c(F)ccc(F)c1F 5226311 166775013 /nfs/dbraw/zinc/77/50/13/166775013.db2.gz LEDVCRMPYBDECF-UHFFFAOYSA-N 0 0 188.148 2.697 50 0 AFAARN CCC(=O)c1ccc(C)s1 2169346 166775020 /nfs/dbraw/zinc/77/50/20/166775020.db2.gz ROPOMQPSWIOWSN-UHFFFAOYSA-N 0 0 154.234 2.649 50 0 endogenous,in-man AFAARN CCC(=O)c1cc(CC)ccc1O 2573987 166775263 /nfs/dbraw/zinc/77/52/63/166775263.db2.gz OYDWDJIBKKHEJM-UHFFFAOYSA-N 0 0 178.231 2.547 50 0 in-vitro AFAARN CCC(=O)c1ccc(Cl)c(N)c1 32007731 166775450 /nfs/dbraw/zinc/77/54/50/166775450.db2.gz KGKWQIUSYDDFMI-UHFFFAOYSA-N 0 0 183.638 2.515 50 0 in-vitro AFAARN CCC(=O)c1ccc(Cl)cc1 404333 166775714 /nfs/dbraw/zinc/77/57/14/166775714.db2.gz ADCYRBXQAJXJTD-UHFFFAOYSA-N 0 0 168.623 2.933 50 0 in-vitro AFAARN CCC(=O)c1ccc2c(c1)CCCO2 38057525 166776174 /nfs/dbraw/zinc/77/61/74/166776174.db2.gz JJMOQCDMQSGYJL-UHFFFAOYSA-N 0 0 190.242 2.604 50 0 in-vitro AFAARN CCC(=O)c1cc(C)sc1C 19089777 166776356 /nfs/dbraw/zinc/77/63/56/166776356.db2.gz FFXXALUAXRWQPV-UHFFFAOYSA-N 0 0 168.261 2.958 50 0 in-vitro AFAARN CCC(=O)c1cc(F)c(F)cc1F 5226111 166776628 /nfs/dbraw/zinc/77/66/28/166776628.db2.gz YPCKLYKWNGEYFG-UHFFFAOYSA-N 0 0 188.148 2.697 50 0 in-vitro AFAARN CCC(=O)c1ccc2cnccc2c1 35269672 166776716 /nfs/dbraw/zinc/77/67/16/166776716.db2.gz VQXGWKBBGDBTSY-UHFFFAOYSA-N 0 0 185.226 2.828 50 0 AFAARN CCC(=O)c1ccc2c(c1)CCC2 1395043 166776759 /nfs/dbraw/zinc/77/67/59/166776759.db2.gz XWHULFGKSFGDAD-UHFFFAOYSA-N 0 0 174.243 2.768 50 0 AFAARN CCC(=O)c1ccc(Cl)s1 334210 166777054 /nfs/dbraw/zinc/77/70/54/166777054.db2.gz CSXZVAKERASYSU-UHFFFAOYSA-N 0 0 174.652 2.994 50 0 in-vitro AFAARN CCC(=O)c1ccc(OC)c(Cl)c1 20156203 166777360 /nfs/dbraw/zinc/77/73/60/166777360.db2.gz MHJXCGNRHGZATB-UHFFFAOYSA-N 0 0 198.649 2.941 50 0 AFAARN CCC(C)(C)Br 1586302 166778383 /nfs/dbraw/zinc/77/83/83/166778383.db2.gz JOUWCKCVTDSMHF-UHFFFAOYSA-N 0 0 151.047 2.570 50 0 AFAARN CCC(=O)c1ccsc1C 85471712 166779787 /nfs/dbraw/zinc/77/97/87/166779787.db2.gz RGZHXPXCYDKTPV-UHFFFAOYSA-N 0 0 154.234 2.649 50 0 in-vitro AFAARN CCC(=O)c1cccc(C)c1C 39220667 166779864 /nfs/dbraw/zinc/77/98/64/166779864.db2.gz KTJWVFYKGHSIAS-UHFFFAOYSA-N 0 0 162.232 2.896 50 0 in-vitro AFAARN CCC(CC)C(=O)c1ccccn1 43210464 166788977 /nfs/dbraw/zinc/78/89/77/166788977.db2.gz ACDGHWSNVLZLRV-UHFFFAOYSA-N 0 0 177.247 2.701 50 0 AFAARN CCC(CC)C(O)(CC)CC 2571343 166789905 /nfs/dbraw/zinc/78/99/05/166789905.db2.gz WKHFIEUDEJOTPQ-UHFFFAOYSA-N 0 0 158.285 2.974 50 0 AFAARN CCC(CC)CC[C@@H](O)CC 2164138 166790256 /nfs/dbraw/zinc/79/02/56/166790256.db2.gz JWZFCOOWAQHCBP-JTQLQIEISA-N 0 0 158.285 2.974 50 0 in-vitro AFAARN CCC(CC)Oc1cccc(F)c1N 67800715 166798261 /nfs/dbraw/zinc/79/82/61/166798261.db2.gz CLBLFUTYTUMTJM-UHFFFAOYSA-N 0 0 197.253 2.975 50 0 AFAARN CCC/C=C1\OC(=O)C2=C1CCC=C2 2386261 166803934 /nfs/dbraw/zinc/80/39/34/166803934.db2.gz IQVQXVFMNOFTMU-FLIBITNWSA-N 0 0 190.242 2.874 50 0 biogenic,in-vitro AFAARN CCC/C=C1\OC(=O)c2ccccc21 1573356 166803953 /nfs/dbraw/zinc/80/39/53/166803953.db2.gz WMBOCUXXNSOQHM-FLIBITNWSA-N 0 0 188.226 2.998 50 0 biogenic,in-vitro AFAARN CCC1(CC)CCC(=O)CC1 34381700 166805142 /nfs/dbraw/zinc/80/51/42/166805142.db2.gz INHUQGFGLUTUKZ-UHFFFAOYSA-N 0 0 154.253 2.936 50 0 in-vitro AFAARN CCC1CCC(O)(CC)CC1 37375617 166812013 /nfs/dbraw/zinc/81/20/13/166812013.db2.gz ZSLFBFKIIRRBFC-UHFFFAOYSA-N 0 0 156.269 2.728 50 0 AFAARN CCC1CCCCC1 1648302 166812311 /nfs/dbraw/zinc/81/23/11/166812311.db2.gz IIEWJVIFRVWJOD-UHFFFAOYSA-N 0 0 112.216 2.977 50 0 biogenic,in-vitro AFAARN CCCC(=O)NC1CCCCCC1 5417374 166822938 /nfs/dbraw/zinc/82/29/38/166822938.db2.gz NIMOXWDSMZPHMM-UHFFFAOYSA-N 0 0 183.295 2.626 50 0 AFAARN CCCC(CCC)c1nnc(N)s1 3716766 166834344 /nfs/dbraw/zinc/83/43/44/166834344.db2.gz KEVBWBAUTZIGDJ-UHFFFAOYSA-N 0 0 199.323 2.804 50 0 in-vitro AFAARN CCCC(=O)c1cccc(OC)c1 36179702 166834759 /nfs/dbraw/zinc/83/47/59/166834759.db2.gz CXUSQNXMAZIXLD-UHFFFAOYSA-N 0 0 178.231 2.678 50 0 AFAARN CCCC(=O)c1ccc(F)cc1 394381 166834856 /nfs/dbraw/zinc/83/48/56/166834856.db2.gz QHDXPJMOWRLLRV-UHFFFAOYSA-N 0 0 166.195 2.809 50 0 in-vitro AFAARN CCCC(=O)c1ccc(OC)cc1 163628 166835260 /nfs/dbraw/zinc/83/52/60/166835260.db2.gz JLCDSZXBELPBRD-UHFFFAOYSA-N 0 0 178.231 2.678 50 0 in-vitro AFAARN CCCC(=O)c1ccc(C)cc1 1635710 166835319 /nfs/dbraw/zinc/83/53/19/166835319.db2.gz CIYAESDXUTVTAL-UHFFFAOYSA-N 0 0 162.232 2.978 50 0 in-vitro AFAARN CCCC(=O)c1c(C)cc(C)cc1O 389150 166835325 /nfs/dbraw/zinc/83/53/25/166835325.db2.gz MNLLQZBKKMWYBU-UHFFFAOYSA-N 0 0 192.258 2.992 50 0 AFAARN CCCC/C=C/CCCCO 2169460 166838048 /nfs/dbraw/zinc/83/80/48/166838048.db2.gz WYPQHXVMNVEVEB-AATRIKPKSA-N 0 0 156.269 2.895 50 0 in-vitro AFAARN CCCC(F)(F)C(F)(F)F 60049982 166838279 /nfs/dbraw/zinc/83/82/79/166838279.db2.gz KBOAVUSWPXRQBC-UHFFFAOYSA-N 0 0 162.101 2.984 50 0 AFAARN CCCCC(=O)C(C)(C)C 5819865 166842035 /nfs/dbraw/zinc/84/20/35/166842035.db2.gz ZLMHETMAEHQFHK-UHFFFAOYSA-N 0 0 142.242 2.792 50 0 AFAARN CCCCC(=O)CCCC 1653217 166843080 /nfs/dbraw/zinc/84/30/80/166843080.db2.gz WSGCRAOTEDLMFQ-UHFFFAOYSA-N 0 0 142.242 2.936 50 0 in-vitro AFAARN CCCCC(=O)Nc1cc(C)ccn1 2053626 166844164 /nfs/dbraw/zinc/84/41/64/166844164.db2.gz RWSCRADRBSLZLW-UHFFFAOYSA-N 0 0 192.262 2.519 50 0 AFAARN CCCCC(=O)[C@H]1CCOC(C)(C)C1 1816344 166844679 /nfs/dbraw/zinc/84/46/79/166844679.db2.gz QOVLSWDUISPJLL-JTQLQIEISA-N 0 0 198.306 2.951 50 0 in-vitro AFAARN CCCCC(=O)Nc1cccc(O)c1 1756291 166845252 /nfs/dbraw/zinc/84/52/52/166845252.db2.gz YUOQLSHROSKERF-UHFFFAOYSA-N 0 0 193.246 2.521 50 0 in-vitro AFAARN CCCCC(=O)c1ccc(O)cc1 1681257 166845553 /nfs/dbraw/zinc/84/55/53/166845553.db2.gz ZKCJJGOOPOIZTE-UHFFFAOYSA-N 0 0 178.231 2.765 50 0 biogenic,in-vitro AFAARN CCCCC(=O)c1ncccc1C 53779695 166845572 /nfs/dbraw/zinc/84/55/72/166845572.db2.gz XVXSJQRANAUTCA-UHFFFAOYSA-N 0 0 177.247 2.763 50 0 in-vitro AFAARN CCCCC(=O)Oc1ccccc1 2035649 166845843 /nfs/dbraw/zinc/84/58/43/166845843.db2.gz MVIMPQVBUPCHEV-UHFFFAOYSA-N 0 0 178.231 2.782 50 0 AFAARN CCCCC(=O)Nc1ncc(C)s1 13330243 166845916 /nfs/dbraw/zinc/84/59/16/166845916.db2.gz RTKYLOJHLQVWJQ-UHFFFAOYSA-N 0 0 198.291 2.580 50 0 AFAARN CCCCC/C=C/CC(=O)OC 1850695 166846491 /nfs/dbraw/zinc/84/64/91/166846491.db2.gz MTDCXFZGUVZRSQ-BQYQJAHWSA-N 0 0 170.252 2.686 50 0 AFAARN CCCCC/C=C\CCCO 12358858 166847338 /nfs/dbraw/zinc/84/73/38/166847338.db2.gz VUNFOJWKJSYIDH-SREVYHEPSA-N 0 0 156.269 2.895 50 0 endogenous,in-man AFAARN CCCCC1CCC(O)CC1 2379581 166847370 /nfs/dbraw/zinc/84/73/70/166847370.db2.gz NUANGSLQWFBVEH-UHFFFAOYSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN CCCCCC1(O)CCCC1 2162281 166848486 /nfs/dbraw/zinc/84/84/86/166848486.db2.gz LPRXLSZAZXWDMY-UHFFFAOYSA-N 0 0 156.269 2.872 50 0 AFAARN CCCCCC[C@@H](O)CC 2031664 166854053 /nfs/dbraw/zinc/85/40/53/166854053.db2.gz GYSCXPVAKHVAAY-VIFPVBQESA-N 0 0 144.258 2.728 50 0 endogenous,in-man AFAARN CCCCCCSC 2167290 166856105 /nfs/dbraw/zinc/85/61/05/166856105.db2.gz LZRXQHHKXDXOIC-UHFFFAOYSA-N 0 0 132.272 2.930 50 0 AFAARN CCCCCC[C@H](O)C(F)(F)F 2045666 166856492 /nfs/dbraw/zinc/85/64/92/166856492.db2.gz INAIBHXNHIEDAM-ZETCQYMHSA-N 0 0 184.201 2.880 50 0 in-vitro AFAARN CCCCCC[C@@H]1OC(=O)C[C@H]1C 5820598 166858127 /nfs/dbraw/zinc/85/81/27/166858127.db2.gz XNRLAEXLQFIKEY-ZJUUUORDSA-N 0 0 184.279 2.908 50 0 endogenous,in-man AFAARN CCCCCC[C@H]1OC(=O)C[C@H]1C 5820491 166858571 /nfs/dbraw/zinc/85/85/71/166858571.db2.gz XNRLAEXLQFIKEY-NXEZZACHSA-N 0 0 184.279 2.908 50 0 endogenous,in-man AFAARN CCCCCCc1cn[nH]c1 27717116 166859215 /nfs/dbraw/zinc/85/92/15/166859215.db2.gz RRESKZSKNBZJEF-UHFFFAOYSA-N 0 0 152.241 2.533 50 0 AFAARN CCCCCCc1nc(C(C)=O)c[nH]1 39628874 166860677 /nfs/dbraw/zinc/86/06/77/166860677.db2.gz PNSFHWMHYDWOHE-UHFFFAOYSA-N 0 0 194.278 2.735 50 0 AFAARN CCCCCC[C@H]1OC(=O)C[C@@H]1C 5820498 166860689 /nfs/dbraw/zinc/86/06/89/166860689.db2.gz XNRLAEXLQFIKEY-VHSXEESVSA-N 0 0 184.279 2.908 50 0 endogenous,in-man AFAARN CCCCCC[C@H]1OC[C@@H](C)O1 1693630 166861322 /nfs/dbraw/zinc/86/13/22/166861322.db2.gz GFNFPBSXMBRHRU-ZJUUUORDSA-N 0 0 172.268 2.718 50 0 endogenous,in-man AFAARN CCCCCOc1cc(F)ccc1N 19401506 166868638 /nfs/dbraw/zinc/86/86/38/166868638.db2.gz XDRPVGZYVGMRTP-UHFFFAOYSA-N 0 0 197.253 2.977 50 0 AFAARN CCCCCOc1cccc(O)c1 34628468 166869389 /nfs/dbraw/zinc/86/93/89/166869389.db2.gz IOOCVIRRKFNHEL-UHFFFAOYSA-N 0 0 180.247 2.961 50 0 AFAARN CCCCC[C@@](C)(O)CC 2037295 166873894 /nfs/dbraw/zinc/87/38/94/166873894.db2.gz JEWXYDDSLPIBBO-VIFPVBQESA-N 0 0 144.258 2.728 50 0 AFAARN CCCCC[C@@H]1CCC[C@H]1O 33607962 166874371 /nfs/dbraw/zinc/87/43/71/166874371.db2.gz MWYGSCHWFNRSET-NXEZZACHSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN CCCCC[C@@H](O)[C@@H](C)CC 2164174 166874433 /nfs/dbraw/zinc/87/44/33/166874433.db2.gz SWZLKUVKOMLFMU-VHSXEESVSA-N 0 0 158.285 2.974 50 0 in-vitro AFAARN CCCCC[C@H]1CCCC1=O 2037559 166876260 /nfs/dbraw/zinc/87/62/60/166876260.db2.gz VNWOJVJCRAHBJJ-VIFPVBQESA-N 0 0 154.253 2.936 50 0 AFAARN CCCCCc1ccc(C(N)=O)cc1 4747146 166877341 /nfs/dbraw/zinc/87/73/41/166877341.db2.gz IQBKZMNCFRIQRR-UHFFFAOYSA-N 0 0 191.274 2.518 50 0 AFAARN CCCCCc1ccncc1 1680352 166878373 /nfs/dbraw/zinc/87/83/73/166878373.db2.gz ABJVUPUJUGBUMM-UHFFFAOYSA-N 0 0 149.237 2.814 50 0 in-vitro AFAARN CCCCCc1ccc(NN)cc1 1529089 166878637 /nfs/dbraw/zinc/87/86/37/166878637.db2.gz NQXRBSHZHVXZSN-UHFFFAOYSA-N 0 0 178.279 2.705 50 0 in-vitro AFAARN CCCCN(C)c1ccc(N)cc1F 34957393 166881380 /nfs/dbraw/zinc/88/13/80/166881380.db2.gz QCKXTOYBYJRCFP-UHFFFAOYSA-N 0 0 196.269 2.644 50 0 AFAARN CCCCN(C)c1cccc(Cl)n1 42783657 166882180 /nfs/dbraw/zinc/88/21/80/166882180.db2.gz WZZJLWWAYDCWQO-UHFFFAOYSA-N 0 0 198.697 2.971 50 0 AFAARN CCCCNC(=O)c1ccc(C)cc1 1583842 166895175 /nfs/dbraw/zinc/89/51/75/166895175.db2.gz VYVZZAYSPZXQDQ-UHFFFAOYSA-N 0 0 191.274 2.525 50 0 AFAARN CCCCNC(=O)Nc1ccccc1 1609930 166896286 /nfs/dbraw/zinc/89/62/86/166896286.db2.gz DOUCJWNVCGEZRR-UHFFFAOYSA-N 0 0 192.262 2.608 50 0 AFAARN CCCCOC(=O)[C@@H](C)CCC 2046614 166904493 /nfs/dbraw/zinc/90/44/93/166904493.db2.gz FMVUGLMJUHFPSJ-VIFPVBQESA-N 0 0 172.268 2.766 50 0 AFAARN CCCCOC(=O)OCCCC 1586754 166904585 /nfs/dbraw/zinc/90/45/85/166904585.db2.gz QLVWOKQMDLQXNN-UHFFFAOYSA-N 0 0 174.240 2.740 50 0 in-vitro AFAARN CCCCOC(=O)c1ccsc1 2525328 166904795 /nfs/dbraw/zinc/90/47/95/166904795.db2.gz PNELMESXUGBLMJ-UHFFFAOYSA-N 0 0 184.260 2.705 50 0 AFAARN CCCCOC(=O)NC1CCCCC1 2171182 166905858 /nfs/dbraw/zinc/90/58/58/166905858.db2.gz PZUOTWYXSYZLMH-UHFFFAOYSA-N 0 0 199.294 2.845 50 0 AFAARN CCCCOc1ccccc1C=O 1695444 166908929 /nfs/dbraw/zinc/90/89/29/166908929.db2.gz FSMCOBJDZVRWIZ-UHFFFAOYSA-N 0 0 178.231 2.678 50 0 in-vitro AFAARN CCCCOc1cccc(C=O)c1 2504548 166909249 /nfs/dbraw/zinc/90/92/49/166909249.db2.gz YESCIRFCEGIMED-UHFFFAOYSA-N 0 0 178.231 2.678 50 0 in-vitro AFAARN CCCCOc1cc(C)ccc1N 14629693 166909911 /nfs/dbraw/zinc/90/99/11/166909911.db2.gz ZCJQXTICAKXGJO-UHFFFAOYSA-N 0 0 179.263 2.756 50 0 AFAARN CCCCOc1ccc(N)c(C)c1 14630774 166910016 /nfs/dbraw/zinc/91/00/16/166910016.db2.gz OBQQJOIBIBZNAR-UHFFFAOYSA-N 0 0 179.263 2.756 50 0 in-vitro AFAARN CCCCOc1ccc(N)cc1F 14630618 166910323 /nfs/dbraw/zinc/91/03/23/166910323.db2.gz SVSPYOUPPXEKHB-UHFFFAOYSA-N 0 0 183.226 2.587 50 0 AFAARN CCCCOc1ccc(C=O)cc1 1603205 166910385 /nfs/dbraw/zinc/91/03/85/166910385.db2.gz XHWMNHADTZZHGI-UHFFFAOYSA-N 0 0 178.231 2.678 50 0 in-vitro AFAARN CCCCOc1ncccc1Cl 85365965 166910921 /nfs/dbraw/zinc/91/09/21/166910921.db2.gz WKHWRUVMZFLCPX-UHFFFAOYSA-N 0 0 185.654 2.914 50 0 AFAARN CCCC[C@@H](CC)COC(C)=O 2041148 166915489 /nfs/dbraw/zinc/91/54/89/166915489.db2.gz WOYWLLHHWAMFCB-SNVBAGLBSA-N 0 0 172.268 2.766 50 0 in-vitro AFAARN CCCC[C@@H](CC)c1cc(N)n[nH]1 20482783 166917068 /nfs/dbraw/zinc/91/70/68/166917068.db2.gz FITREMZWOJSQAT-MRVPVSSYSA-N 0 0 181.283 2.676 50 0 in-vitro AFAARN CCCC[C@@H](CC)[C@@H](C)O 5225388 166917993 /nfs/dbraw/zinc/91/79/93/166917993.db2.gz MMQDVLWWGWJSFS-RKDXNWHRSA-N 0 0 144.258 2.584 50 0 AFAARN CCCC[C@@H](CC)[C@H](O)CC 2508078 166918020 /nfs/dbraw/zinc/91/80/20/166918020.db2.gz VXSHGJKAEKIELL-NXEZZACHSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@@H](CC)[C@H](C)O 5225399 166918242 /nfs/dbraw/zinc/91/82/42/166918242.db2.gz MMQDVLWWGWJSFS-DTWKUNHWSA-N 0 0 144.258 2.584 50 0 AFAARN CCCC[C@@H]1CCCC[C@@H]1O 1701705 166918746 /nfs/dbraw/zinc/91/87/46/166918746.db2.gz LVDALGYBEFALAP-ZJUUUORDSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN CCCC[C@@H]1CCCCC1=O 1690086 166920001 /nfs/dbraw/zinc/92/00/01/166920001.db2.gz POYYYXPQBFPUKS-SECBINFHSA-N 0 0 154.253 2.936 50 0 AFAARN CCCC[C@@H]1CCCCC(=O)O1 1849844 166920373 /nfs/dbraw/zinc/92/03/73/166920373.db2.gz YKVIWISPFDZYOW-SECBINFHSA-N 0 0 170.252 2.662 50 0 endogenous,in-man AFAARN CCCC[C@@](C)(O)CCC 2164095 166922154 /nfs/dbraw/zinc/92/21/54/166922154.db2.gz RXSIKQJQLQRQQY-VIFPVBQESA-N 0 0 144.258 2.728 50 0 AFAARN CCCC[C@@H]1OC(=O)C2=C1CCC=C2 5822220 166922570 /nfs/dbraw/zinc/92/25/70/166922570.db2.gz ZPIKVDODKLJKIN-NSHDSACASA-N 0 0 192.258 2.749 50 0 biogenic,in-vitro AFAARN CCCC[C@H](CC)OC(C)=O 95618215 166923616 /nfs/dbraw/zinc/92/36/16/166923616.db2.gz QICIMADZMWGDTQ-VIFPVBQESA-N 0 0 158.241 2.518 50 0 endogenous,in-man AFAARN CCCC[C@H](CC)C(C)(C)O 2508035 166923924 /nfs/dbraw/zinc/92/39/24/166923924.db2.gz IDMQBLFACWMOGD-VIFPVBQESA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@H](CC)[C@@H](C)O 2508063 166923941 /nfs/dbraw/zinc/92/39/41/166923941.db2.gz MMQDVLWWGWJSFS-BDAKNGLRSA-N 0 0 144.258 2.584 50 0 AFAARN CCCC[C@H](CC)[C@H](C)O 5225403 166924725 /nfs/dbraw/zinc/92/47/25/166924725.db2.gz MMQDVLWWGWJSFS-IUCAKERBSA-N 0 0 144.258 2.584 50 0 AFAARN CCCC[C@H](CC)[C@H]1OC[C@H](C)O1 4124562 166924792 /nfs/dbraw/zinc/92/47/92/166924792.db2.gz LCLAMHROTUWUDE-DCAQKATOSA-N 0 0 186.295 2.964 50 0 AFAARN CCCC[C@H](O)C(C)(C)C 2164158 166926298 /nfs/dbraw/zinc/92/62/98/166926298.db2.gz QENWAAAGDINHGE-QMMMGPOBSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCC[C@H](O)[C@H](C)CC 2164167 166927986 /nfs/dbraw/zinc/92/79/86/166927986.db2.gz MJOKZMZDONULOD-BDAKNGLRSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCC[C@H](O)[C@@H](C)CC 2164163 166929612 /nfs/dbraw/zinc/92/96/12/166929612.db2.gz MJOKZMZDONULOD-IUCAKERBSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCCc1ccc2c(c1)OCO2 2512204 166931602 /nfs/dbraw/zinc/93/16/02/166931602.db2.gz SHSJAUIDOGFRGQ-UHFFFAOYSA-N 0 0 178.231 2.758 50 0 in-vitro AFAARN CCCCc1ccccc1N 1841091 166932344 /nfs/dbraw/zinc/93/23/44/166932344.db2.gz HDVUPIFFKAHPJY-UHFFFAOYSA-N 0 0 149.237 2.611 50 0 in-vitro AFAARN CCCCc1ccc(O)cc1 1600122 166932474 /nfs/dbraw/zinc/93/24/74/166932474.db2.gz CYYZDBDROVLTJU-UHFFFAOYSA-N 0 0 150.221 2.735 50 0 biogenic,in-vitro AFAARN CCCCc1nc2ncccc2o1 38671705 166933933 /nfs/dbraw/zinc/93/39/33/166933933.db2.gz QCACHCHDQPZCKR-UHFFFAOYSA-N 0 0 176.219 2.565 50 0 AFAARN CCCNC(=O)Nc1ccc(C)cc1 1704433 166979588 /nfs/dbraw/zinc/97/95/88/166979588.db2.gz DLYNPHRAQQRBRD-UHFFFAOYSA-N 0 0 192.262 2.527 50 0 AFAARN CCCNC(=O)c1cc(C)sc1C 32747796 166983863 /nfs/dbraw/zinc/98/38/63/166983863.db2.gz ZMXZMASPUCEPPW-UHFFFAOYSA-N 0 0 197.303 2.505 50 0 AFAARN CCCNc1ccc(F)c(F)c1 19918380 167004640 /nfs/dbraw/zinc/00/46/40/167004640.db2.gz JTFNHBYGSXIRIB-UHFFFAOYSA-N 0 0 171.190 2.787 50 0 AFAARN CCCNc1cccc(F)c1 19920945 167004736 /nfs/dbraw/zinc/00/47/36/167004736.db2.gz DVZIKJQYSRSDKI-UHFFFAOYSA-N 0 0 153.200 2.648 50 0 AFAARN CCCNc1cccc(OC)c1 19964182 167004937 /nfs/dbraw/zinc/00/49/37/167004937.db2.gz GURDXCIVHLYCPO-UHFFFAOYSA-N 0 0 165.236 2.517 50 0 AFAARN CCCNc1cc(C)nc(CCC)n1 6703828 167005095 /nfs/dbraw/zinc/00/50/95/167005095.db2.gz TUZPYXIFRBSVNB-UHFFFAOYSA-N 0 0 193.294 2.559 50 0 AFAARN CCCNc1c[nH]c2ccccc12 83315709 167005597 /nfs/dbraw/zinc/00/55/97/167005597.db2.gz ZYVSSJIUGVLPEP-UHFFFAOYSA-N 0 0 174.247 2.990 50 0 AFAARN CCCNc1cccc(Cl)n1 42783843 167005983 /nfs/dbraw/zinc/00/59/83/167005983.db2.gz LOALOOLKVYZUSZ-UHFFFAOYSA-N 0 0 170.643 2.557 50 0 AFAARN CCCNc1ccc(Cl)cc1N 20381483 167006049 /nfs/dbraw/zinc/00/60/49/167006049.db2.gz SBQPFRUZBQHVFW-UHFFFAOYSA-N 0 0 184.670 2.744 50 0 in-vitro AFAARN CCCNc1cc(F)c(F)c(F)c1 45796042 167006085 /nfs/dbraw/zinc/00/60/85/167006085.db2.gz TVDCQBSYHKHCQR-UHFFFAOYSA-N 0 0 189.180 2.926 50 0 AFAARN CCCNc1cccc(C)c1 2506788 167006291 /nfs/dbraw/zinc/00/62/91/167006291.db2.gz IUNVPXVTJRNCEK-UHFFFAOYSA-N 0 0 149.237 2.817 50 0 AFAARN CCCNc1cc(OC)cc(OC)c1 19909711 167006463 /nfs/dbraw/zinc/00/64/63/167006463.db2.gz PVKIAJWNUKUWMJ-UHFFFAOYSA-N 0 0 195.262 2.526 50 0 AFAARN CCCNc1ccc(OC)c(OC)c1 19908832 167006906 /nfs/dbraw/zinc/00/69/06/167006906.db2.gz JMENXXARXGGADO-UHFFFAOYSA-N 0 0 195.262 2.526 50 0 AFAARN CCCNc1ccc(C(C)=O)cc1 4622136 167007144 /nfs/dbraw/zinc/00/71/44/167007144.db2.gz XLKDSYHBEKKNKX-UHFFFAOYSA-N 0 0 177.247 2.711 50 0 AFAARN CCCNc1ncc(Cl)cc1F 38536973 167007743 /nfs/dbraw/zinc/00/77/43/167007743.db2.gz GSNZWJLCPUTDEJ-UHFFFAOYSA-N 0 0 188.633 2.696 50 0 AFAARN CCCNc1ccccc1F 19944714 167008128 /nfs/dbraw/zinc/00/81/28/167008128.db2.gz ADMJICSNKXQZOS-UHFFFAOYSA-N 0 0 153.200 2.648 50 0 AFAARN CCCNc1ccccc1OCC 6920243 167008543 /nfs/dbraw/zinc/00/85/43/167008543.db2.gz BWWYHJBKZRGSLM-UHFFFAOYSA-N 0 0 179.263 2.907 50 0 AFAARN CCCNc1ccccc1 2034349 167009267 /nfs/dbraw/zinc/00/92/67/167009267.db2.gz CDZOGLJOFWFVOZ-UHFFFAOYSA-N 0 0 135.210 2.509 50 0 AFAARN CCCNc1ccccc1OC 19902083 167009643 /nfs/dbraw/zinc/00/96/43/167009643.db2.gz KOVTYTLFAROKNZ-UHFFFAOYSA-N 0 0 165.236 2.517 50 0 AFAARN CCCOC(=O)c1ccccc1Cl 1586485 167011101 /nfs/dbraw/zinc/01/11/01/167011101.db2.gz UDEIXQKSOXLXBS-UHFFFAOYSA-N 0 0 198.649 2.907 50 0 in-vitro AFAARN CCCOC(CC)OCCC 32153584 167011672 /nfs/dbraw/zinc/01/16/72/167011672.db2.gz QIDYONASNONTLI-UHFFFAOYSA-N 0 0 160.257 2.576 50 0 in-vitro AFAARN CCCOC(=O)c1cccc(Cl)c1 1694756 167011765 /nfs/dbraw/zinc/01/17/65/167011765.db2.gz HVJGKIOKRWTZLP-UHFFFAOYSA-N 0 0 198.649 2.907 50 0 AFAARN CCCOC(=O)c1ccc(C)cc1 4430198 167011931 /nfs/dbraw/zinc/01/19/31/167011931.db2.gz LRNBWFXCDULFQF-UHFFFAOYSA-N 0 0 178.231 2.562 50 0 AFAARN CCCOC(=O)Nc1ccc(C)cc1 2171675 167012036 /nfs/dbraw/zinc/01/20/36/167012036.db2.gz GMHHPLJTDDTISB-UHFFFAOYSA-N 0 0 193.246 2.954 50 0 AFAARN CCCOC(=O)c1ccc(Cl)cc1 1599404 167012439 /nfs/dbraw/zinc/01/24/39/167012439.db2.gz BLEFFSGNRQPNCA-UHFFFAOYSA-N 0 0 198.649 2.907 50 0 in-vitro AFAARN CCCOC(OCCC)OCCC 1845939 167012671 /nfs/dbraw/zinc/01/26/71/167012671.db2.gz RWNXXQFJBALKAX-UHFFFAOYSA-N 0 0 190.283 2.550 50 0 in-vitro AFAARN CCCOC(=O)Nc1ccccc1C 2171682 167012711 /nfs/dbraw/zinc/01/27/11/167012711.db2.gz ILMOOFPGQXSRPI-UHFFFAOYSA-N 0 0 193.246 2.954 50 0 AFAARN CCCOC(=O)Nc1cccc(C)c1 1646519 167012807 /nfs/dbraw/zinc/01/28/07/167012807.db2.gz DKMALKAGKOATSU-UHFFFAOYSA-N 0 0 193.246 2.954 50 0 AFAARN CCCOc1c(C)cc(O)cc1C 261493859 167015778 /nfs/dbraw/zinc/01/57/78/167015778.db2.gz KVFMVMLYCBQCJL-UHFFFAOYSA-N 0 0 180.247 2.798 50 0 AFAARN CCCOc1c(C)cc(C=O)cc1C 20424512 167015837 /nfs/dbraw/zinc/01/58/37/167015837.db2.gz TUHCHBABZCTPQT-UHFFFAOYSA-N 0 0 192.258 2.905 50 0 in-vitro AFAARN CCCOc1cc(C)c(N)cc1C 36200313 167015901 /nfs/dbraw/zinc/01/59/01/167015901.db2.gz WSRXKJHJFLLHMB-UHFFFAOYSA-N 0 0 179.263 2.674 50 0 AFAARN CCCOc1cc(C)ccc1F 74934322 167016850 /nfs/dbraw/zinc/01/68/50/167016850.db2.gz FEFLYMGNHMYIIA-UHFFFAOYSA-N 0 0 168.211 2.923 50 0 in-vitro AFAARN CCCOc1c(C)cc(C)cc1C=O 42784111 167017108 /nfs/dbraw/zinc/01/71/08/167017108.db2.gz YNEDINDUKZSJSO-UHFFFAOYSA-N 0 0 192.258 2.905 50 0 AFAARN CCCOc1c(N)cccc1Cl 8730282 167017777 /nfs/dbraw/zinc/01/77/77/167017777.db2.gz RFLDOQIDWKWABE-UHFFFAOYSA-N 0 0 185.654 2.711 50 0 in-vitro AFAARN CCCOc1cc(Cl)ccc1O 238257008 167018143 /nfs/dbraw/zinc/01/81/43/167018143.db2.gz DYIVSBJFCUPNEJ-UHFFFAOYSA-N 0 0 186.638 2.834 50 0 AFAARN CCCOc1ccc(Cl)cc1N 8730348 167018151 /nfs/dbraw/zinc/01/81/51/167018151.db2.gz UJEYTDFYQZDIKY-UHFFFAOYSA-N 0 0 185.654 2.711 50 0 in-vitro AFAARN CCCOc1ccc(Cl)c(F)n1 261493943 167018156 /nfs/dbraw/zinc/01/81/56/167018156.db2.gz MHKSAPHXRWRWDG-UHFFFAOYSA-N 0 0 189.617 2.663 50 0 AFAARN CCCOc1ccc(Cl)c(O)c1 261494086 167018278 /nfs/dbraw/zinc/01/82/78/167018278.db2.gz PNNZWVQIMULHTJ-UHFFFAOYSA-N 0 0 186.638 2.834 50 0 AFAARN CCCOc1ccc(C=O)c(C)c1 66325776 167018323 /nfs/dbraw/zinc/01/83/23/167018323.db2.gz WGTVGFZUHDIYSW-UHFFFAOYSA-N 0 0 178.231 2.596 50 0 in-vitro AFAARN CCCOc1ccc(N)cc1Cl 8730319 167018363 /nfs/dbraw/zinc/01/83/63/167018363.db2.gz ONECGTDGZWJLPQ-UHFFFAOYSA-N 0 0 185.654 2.711 50 0 in-vitro AFAARN CCCOc1cc(Cl)ccc1N 51608993 167018378 /nfs/dbraw/zinc/01/83/78/167018378.db2.gz HERDRFHRMYRQOE-UHFFFAOYSA-N 0 0 185.654 2.711 50 0 AFAARN CCCOc1ccc(NCC)cc1 19738175 167018429 /nfs/dbraw/zinc/01/84/29/167018429.db2.gz AAYDNJSTPQFOLZ-UHFFFAOYSA-N 0 0 179.263 2.907 50 0 AFAARN CCCOc1cccc(C)c1 15781269 167018515 /nfs/dbraw/zinc/01/85/15/167018515.db2.gz RMVOEKSHKZRBIM-UHFFFAOYSA-N 0 0 150.221 2.784 50 0 AFAARN CCCOc1cc(O)ccc1Cl 238257903 167018737 /nfs/dbraw/zinc/01/87/37/167018737.db2.gz FWIQEFKUTVODTB-UHFFFAOYSA-N 0 0 186.638 2.834 50 0 AFAARN CCCOc1ccc(C=O)cc1CC 42784114 167018814 /nfs/dbraw/zinc/01/88/14/167018814.db2.gz UAQMQNOYUSEKRT-UHFFFAOYSA-N 0 0 192.258 2.850 50 0 in-vitro AFAARN CCCOc1cc(O)cc(Cl)c1 261494385 167018916 /nfs/dbraw/zinc/01/89/16/167018916.db2.gz WHLYPDMWSYDAJV-UHFFFAOYSA-N 0 0 186.638 2.834 50 0 AFAARN CCCOc1cc(N)ccc1Cl 39329497 167018924 /nfs/dbraw/zinc/01/89/24/167018924.db2.gz QZJPSGHYWQMHDD-UHFFFAOYSA-N 0 0 185.654 2.711 50 0 AFAARN CCCOc1ccc(C=O)cc1Cl 7262631 167018943 /nfs/dbraw/zinc/01/89/43/167018943.db2.gz GCUFCLHWCSRRFY-UHFFFAOYSA-N 0 0 198.649 2.941 50 0 in-vitro AFAARN CCCOc1ccc2[nH]ccc2c1 34449260 167018965 /nfs/dbraw/zinc/01/89/65/167018965.db2.gz ZDJYYIGOESXISA-UHFFFAOYSA-N 0 0 175.231 2.957 50 0 in-vitro AFAARN CCCOc1ccc(CC)cc1C=O 42784141 167019104 /nfs/dbraw/zinc/01/91/04/167019104.db2.gz DOODSFUHXZPQQF-UHFFFAOYSA-N 0 0 192.258 2.850 50 0 in-vitro AFAARN CCCOc1cc(F)c(C)cc1O 261493566 167019195 /nfs/dbraw/zinc/01/91/95/167019195.db2.gz DRHUPNNBDNGNOX-UHFFFAOYSA-N 0 0 184.210 2.629 50 0 AFAARN CCCOc1ccc(C=O)cc1C 42784108 167019750 /nfs/dbraw/zinc/01/97/50/167019750.db2.gz HTNVOKBPQBSBAK-UHFFFAOYSA-N 0 0 178.231 2.596 50 0 in-vitro AFAARN CCCOc1ccc(C(C)=O)cc1 1586814 167019904 /nfs/dbraw/zinc/01/99/04/167019904.db2.gz RTYYKCQJSTZADZ-UHFFFAOYSA-N 0 0 178.231 2.678 50 0 in-vitro AFAARN CCCOc1ccc(Cl)cc1C=O 2558309 167019923 /nfs/dbraw/zinc/01/99/23/167019923.db2.gz CRZNXLNLEMYCCI-UHFFFAOYSA-N 0 0 198.649 2.941 50 0 in-vitro AFAARN CCCOc1ccc(C)cc1C=O 42784138 167019940 /nfs/dbraw/zinc/01/99/40/167019940.db2.gz YOAUQDGNXSAHFU-UHFFFAOYSA-N 0 0 178.231 2.596 50 0 in-vitro AFAARN CCCOc1cccc(C(C)=O)c1 2750562 167019955 /nfs/dbraw/zinc/01/99/55/167019955.db2.gz NJVMQLXTCKOYLY-UHFFFAOYSA-N 0 0 178.231 2.678 50 0 in-vitro AFAARN CCCOc1ccc(C)cc1 1591762 167020005 /nfs/dbraw/zinc/02/00/05/167020005.db2.gz QLTKVDKXTKKJOX-UHFFFAOYSA-N 0 0 150.221 2.784 50 0 AFAARN CCCOc1ccc(Cl)cn1 83610001 167020033 /nfs/dbraw/zinc/02/00/33/167020033.db2.gz MURBXIRDZWJMNN-UHFFFAOYSA-N 0 0 171.627 2.524 50 0 in-vitro AFAARN CCCOc1ccccc1F 2385988 167020477 /nfs/dbraw/zinc/02/04/77/167020477.db2.gz WYJDYUQPRJBDMJ-UHFFFAOYSA-N 0 0 154.184 2.615 50 0 in-vitro AFAARN CCCOc1ncc(Cl)cc1C 261494516 167021621 /nfs/dbraw/zinc/02/16/21/167021621.db2.gz ZNQKCMXFWCIAGQ-UHFFFAOYSA-N 0 0 185.654 2.832 50 0 AFAARN CCCOc1cccc(F)c1F 16158910 167021932 /nfs/dbraw/zinc/02/19/32/167021932.db2.gz NWZJQVBKARIQNT-UHFFFAOYSA-N 0 0 172.174 2.754 50 0 AFAARN CCCP(=O)(OCC)OCC 2560580 167022667 /nfs/dbraw/zinc/02/26/67/167022667.db2.gz RUIKOPXSCCGLOM-UHFFFAOYSA-N 0 0 180.184 2.663 50 0 in-vitro AFAARN CCCSC(C)C 2166558 167023392 /nfs/dbraw/zinc/02/33/92/167023392.db2.gz BDFDQOJJDDORSR-UHFFFAOYSA-N 0 0 118.245 2.538 50 0 in-vitro AFAARN CCCSc1ccc(CO)cc1 82616594 167023448 /nfs/dbraw/zinc/02/34/48/167023448.db2.gz RYWYOZGLMRKATO-UHFFFAOYSA-N 0 0 182.288 2.681 50 0 in-vitro AFAARN CCCSCCc1ccncc1 2913673 167023762 /nfs/dbraw/zinc/02/37/62/167023762.db2.gz GZPXNKSJZQYKFX-UHFFFAOYSA-N 0 0 181.304 2.767 50 0 AFAARN CCCS[C@@H](C)CC 2166560 167023851 /nfs/dbraw/zinc/02/38/51/167023851.db2.gz ZGVPENKHDNEGTK-ZETCQYMHSA-N 0 0 132.272 2.928 50 0 AFAARN CCCSCC(C)C 1606255 167023864 /nfs/dbraw/zinc/02/38/64/167023864.db2.gz YZCUJPLKGSDCFP-UHFFFAOYSA-N 0 0 132.272 2.786 50 0 AFAARN CCCSc1ccc(O)cc1 34514855 167023912 /nfs/dbraw/zinc/02/39/12/167023912.db2.gz SPWHEQZSUUTOHK-UHFFFAOYSA-N 0 0 168.261 2.894 50 0 AFAARN CCCSc1cccc(O)c1 75557057 167023940 /nfs/dbraw/zinc/02/39/40/167023940.db2.gz VWNMPBYIXAGMLP-UHFFFAOYSA-N 0 0 168.261 2.894 50 0 AFAARN CCCSc1ccccc1N 19094172 167023993 /nfs/dbraw/zinc/02/39/93/167023993.db2.gz YFHQJDQHIXKPOS-UHFFFAOYSA-N 0 0 167.277 2.771 50 0 in-vitro AFAARN CCCSCCC 1718826 167024028 /nfs/dbraw/zinc/02/40/28/167024028.db2.gz ZERULLAPCVRMCO-UHFFFAOYSA-N 0 0 118.245 2.540 50 0 endogenous,in-man AFAARN CCCS[C@H](C)CC 2166561 167024102 /nfs/dbraw/zinc/02/41/02/167024102.db2.gz ZGVPENKHDNEGTK-SSDOTTSWSA-N 0 0 132.272 2.928 50 0 AFAARN CCCSc1cccc(CO)c1 85537351 167024152 /nfs/dbraw/zinc/02/41/52/167024152.db2.gz PICICTDSZNKJLU-UHFFFAOYSA-N 0 0 182.288 2.681 50 0 AFAARN CCCSc1ccccn1 1671803 167024256 /nfs/dbraw/zinc/02/42/56/167024256.db2.gz QGZPZAHIJZTNOD-UHFFFAOYSA-N 0 0 153.250 2.584 50 0 AFAARN CCCSc1ccc(N)cc1 4045565 167024886 /nfs/dbraw/zinc/02/48/86/167024886.db2.gz PZHFERQADHACDR-UHFFFAOYSA-N 0 0 167.277 2.771 50 0 in-vitro AFAARN CCCSC1Nc2ccccc2N1 20149843 167025071 /nfs/dbraw/zinc/02/50/71/167025071.db2.gz FYWBZBZRUSPPNE-UHFFFAOYSA-N 0 0 194.303 2.951 50 0 AFAARN CCC[C@@H](/C=C/C(=O)OC)CC 3074851 167027281 /nfs/dbraw/zinc/02/72/81/167027281.db2.gz ZQNANMMQKLXYQI-FLOXNTQESA-N 0 0 170.252 2.542 50 0 AFAARN CCC[C@@H](C)C(=O)N1CCCC[C@@H]1C 5591354 167027481 /nfs/dbraw/zinc/02/74/81/167027481.db2.gz JLABTPWOSMJXHO-MNOVXSKESA-N 0 0 197.322 2.824 50 0 AFAARN CCCSc1nnc(C(C)(C)C)[nH]1 58439411 167027583 /nfs/dbraw/zinc/02/75/83/167027583.db2.gz WVTIBAWDRYHTAV-UHFFFAOYSA-N 0 0 199.323 2.604 50 0 AFAARN CCC[C@@H](C)C(=O)N1CCCC[C@H]1C 5591355 167027683 /nfs/dbraw/zinc/02/76/83/167027683.db2.gz JLABTPWOSMJXHO-GHMZBOCLSA-N 0 0 197.322 2.824 50 0 AFAARN CCCSc1cncc(Cl)n1 37066178 167027985 /nfs/dbraw/zinc/02/79/85/167027985.db2.gz WABWJHYKAAKTDX-UHFFFAOYSA-N 0 0 188.683 2.632 50 0 AFAARN CCC[C@@H](C)C(=O)C(C)C 2017255 167027989 /nfs/dbraw/zinc/02/79/89/167027989.db2.gz MMEXTUAHJZOQKN-MRVPVSSYSA-N 0 0 142.242 2.648 50 0 in-vitro AFAARN CCC[C@@H](C)C(=O)c1ccccn1 43210462 167028687 /nfs/dbraw/zinc/02/86/87/167028687.db2.gz TZSWDPXYMIGUQJ-SECBINFHSA-N 0 0 177.247 2.701 50 0 AFAARN CCC[C@@H](C)CC 1699400 167028861 /nfs/dbraw/zinc/02/88/61/167028861.db2.gz VLJXXKKOSFGPHI-ZETCQYMHSA-N 0 0 100.205 2.833 50 0 biogenic,in-vitro AFAARN CCC[C@@H](C)C(=O)Nc1nccs1 4613776 167028966 /nfs/dbraw/zinc/02/89/66/167028966.db2.gz XJGWFWWSYYFTAK-SSDOTTSWSA-N 0 0 198.291 2.518 50 0 AFAARN CCC[C@@H](C)CCC(=O)OCC 34449157 167029395 /nfs/dbraw/zinc/02/93/95/167029395.db2.gz NYSADWJQUICPEE-SECBINFHSA-N 0 0 172.268 2.766 50 0 AFAARN CCC[C@@H](C)CCC(C)=O 2032942 167030141 /nfs/dbraw/zinc/03/01/41/167030141.db2.gz UPVLGOPSYZTLGB-MRVPVSSYSA-N 0 0 142.242 2.792 50 0 AFAARN CCC[C@@H](C)NC(=O)c1cccs1 2772970 167032645 /nfs/dbraw/zinc/03/26/45/167032645.db2.gz HONVBZPSCAKBGT-MRVPVSSYSA-N 0 0 197.303 2.667 50 0 AFAARN CCC[C@@H](C)NC(=O)c1ccccc1 4666154 167033287 /nfs/dbraw/zinc/03/32/87/167033287.db2.gz GQISYERWBJFNPY-SNVBAGLBSA-N 0 0 191.274 2.605 50 0 AFAARN CCC[C@@H](C)Oc1cc(F)ccc1N 95217909 167034637 /nfs/dbraw/zinc/03/46/37/167034637.db2.gz CQSPAZIVKBYORP-MRVPVSSYSA-N 0 0 197.253 2.975 50 0 AFAARN CCC[C@@H](C)Oc1cccc(N)c1 72266642 167036909 /nfs/dbraw/zinc/03/69/09/167036909.db2.gz QSQATXMXDDWAMH-SECBINFHSA-N 0 0 179.263 2.836 50 0 in-vitro AFAARN CCC[C@@H](C)Nc1cccnc1C 85711987 167037148 /nfs/dbraw/zinc/03/71/48/167037148.db2.gz XBTGQKCMYYSDKU-SECBINFHSA-N 0 0 178.279 2.991 50 0 AFAARN CCC[C@@H](C)c1ccc(C(N)=O)cc1 393432 167037805 /nfs/dbraw/zinc/03/78/05/167037805.db2.gz XQKYHGCVQBOLLW-SECBINFHSA-N 0 0 191.274 2.689 50 0 AFAARN CCC[C@@H](C)[C@H](O)CCC 2508090 167039534 /nfs/dbraw/zinc/03/95/34/167039534.db2.gz YLTHHPQUTLMNIF-RKDXNWHRSA-N 0 0 144.258 2.584 50 0 AFAARN CCC[C@@H](C)c1sc(=N)n(C)c1C 5310805 167040134 /nfs/dbraw/zinc/04/01/34/167040134.db2.gz BEPCUHGWSSMYTI-SSDOTTSWSA-N 0 0 198.335 2.778 50 0 AFAARN CCC[C@@H](O)c1ccc(OC)cc1 406926 167049570 /nfs/dbraw/zinc/04/95/70/167049570.db2.gz PMDLQDMTQRQNDB-LLVKDONJSA-N 0 0 180.247 2.529 50 0 in-vitro AFAARN CCC[C@@H](O)CSc1ccccc1 393286 167049907 /nfs/dbraw/zinc/04/99/07/167049907.db2.gz ZFFDDNOKHMTLKY-SNVBAGLBSA-N 0 0 196.315 2.940 50 0 AFAARN CCC[C@@H](O)C1CCCCC1 2162301 167050047 /nfs/dbraw/zinc/05/00/47/167050047.db2.gz MTUCYAOJXPTLHZ-SNVBAGLBSA-N 0 0 156.269 2.728 50 0 AFAARN CCC[C@@H](O)c1ccc(F)cc1 394681 167050444 /nfs/dbraw/zinc/05/04/44/167050444.db2.gz IRZIMCQXZSILPU-SNVBAGLBSA-N 0 0 168.211 2.659 50 0 in-vitro AFAARN CCC[C@@H](O)CCc1ccccc1 37465536 167050759 /nfs/dbraw/zinc/05/07/59/167050759.db2.gz BVMATMQPPAAFMG-GFCCVEGCSA-N 0 0 178.275 2.780 50 0 AFAARN CCC[C@@H](O)c1ccc(C)cc1 2042331 167051205 /nfs/dbraw/zinc/05/12/05/167051205.db2.gz QTJVYHSODWHIMO-LLVKDONJSA-N 0 0 164.248 2.829 50 0 in-vitro AFAARN CCC[C@@H](O)c1ccccc1 2504419 167051466 /nfs/dbraw/zinc/05/14/66/167051466.db2.gz HQRWWHIETAKIMO-SNVBAGLBSA-N 0 0 150.221 2.520 50 0 AFAARN CCC[C@@H](O)c1cccs1 32005787 167051649 /nfs/dbraw/zinc/05/16/49/167051649.db2.gz LZHDZNURJWUSJN-SSDOTTSWSA-N 0 0 156.250 2.582 50 0 AFAARN CCC[C@@H]1C=CCC1 2009877 167051901 /nfs/dbraw/zinc/05/19/01/167051901.db2.gz RBEROAUIKMEYDR-MRVPVSSYSA-N 0 0 110.200 2.753 50 0 AFAARN CCC[C@H]1CC[C@H](C(=O)OC)CC1 242498637 167052160 /nfs/dbraw/zinc/05/21/60/167052160.db2.gz HKSRVMZNIUYTFW-MGCOHNPYSA-N 0 0 184.279 2.766 50 0 AFAARN CCC[C@@H]1CCO[C@@H](C)S1 157427 167052268 /nfs/dbraw/zinc/05/22/68/167052268.db2.gz GKGOLPMYJJXRGD-HTQZYQBOSA-N 0 0 160.282 2.655 50 0 endogenous,in-man AFAARN CCC[C@@H]1CCO[C@H](C)S1 157430 167052824 /nfs/dbraw/zinc/05/28/24/167052824.db2.gz GKGOLPMYJJXRGD-JGVFFNPUSA-N 0 0 160.282 2.655 50 0 endogenous,in-man AFAARN CCC[C@@H]1CC[C@@H](C)C[C@@H]1O 4769797 167053005 /nfs/dbraw/zinc/05/30/05/167053005.db2.gz VWXNPISBYOISDJ-BBBLOLIVSA-N 0 0 156.269 2.584 50 0 AFAARN CCC[C@@H]1CCCCC1=O 1684928 167053238 /nfs/dbraw/zinc/05/32/38/167053238.db2.gz OCJLPZCBZSCVCO-MRVPVSSYSA-N 0 0 140.226 2.546 50 0 AFAARN CCC[C@@H]1CC[C@@H](C)C[C@H]1O 239235405 167053503 /nfs/dbraw/zinc/05/35/03/167053503.db2.gz VWXNPISBYOISDJ-OPRDCNLKSA-N 0 0 156.269 2.584 50 0 AFAARN CCC[C@@H]1CC[C@H](C)C[C@@H]1O 4769792 167053986 /nfs/dbraw/zinc/05/39/86/167053986.db2.gz VWXNPISBYOISDJ-AEJSXWLSSA-N 0 0 156.269 2.584 50 0 AFAARN CCC[C@@H]1CCc2nc(N)sc2C1 36459453 167053987 /nfs/dbraw/zinc/05/39/87/167053987.db2.gz JBMJUFXLQKSCQL-SSDOTTSWSA-N 0 0 196.319 2.630 50 0 in-vitro AFAARN CCC[C@H]1CC[C@H](CO)CC1 245204367 167054070 /nfs/dbraw/zinc/05/40/70/167054070.db2.gz AGBINQHSDMZNBI-MGCOHNPYSA-N 0 0 156.269 2.585 50 0 AFAARN CCC[C@@H]1CCCC(=O)C1 34172255 167054551 /nfs/dbraw/zinc/05/45/51/167054551.db2.gz JTWWWMMYLTUDHS-MRVPVSSYSA-N 0 0 140.226 2.546 50 0 AFAARN CCC[C@@H]1OCCN1c1ccccc1 71773917 167055040 /nfs/dbraw/zinc/05/50/40/167055040.db2.gz PFZOWXNRQQACQJ-LBPRGKRZSA-N 0 0 191.274 2.649 50 0 AFAARN CCC[C@@H]1Cc2ccccc2C1=O 2569934 167056788 /nfs/dbraw/zinc/05/67/88/167056788.db2.gz BHZFSMHRFRREQN-SNVBAGLBSA-N 0 0 174.243 2.842 50 0 AFAARN CCC[C@@H]1OC[C@@H](c2ccccc2)O1 402193 167056873 /nfs/dbraw/zinc/05/68/73/167056873.db2.gz GJBBUZWNMDTQNB-NWDGAFQWSA-N 0 0 192.258 2.901 50 0 AFAARN CCC[C@@H]1OC[C@H](c2ccccc2)O1 402195 167057096 /nfs/dbraw/zinc/05/70/96/167057096.db2.gz GJBBUZWNMDTQNB-VXGBXAGGSA-N 0 0 192.258 2.901 50 0 AFAARN CCC[C@@](C)(O)C(C)(C)C 1587692 167058158 /nfs/dbraw/zinc/05/81/58/167058158.db2.gz DHNHHYWBZNQHGN-SECBINFHSA-N 0 0 144.258 2.584 50 0 AFAARN CCC[C@@](C)(O)c1ccccc1 1622089 167058593 /nfs/dbraw/zinc/05/85/93/167058593.db2.gz YBQOTTAEVBHNEJ-LLVKDONJSA-N 0 0 164.248 2.694 50 0 AFAARN CCC[C@@](C)(O)CCC(C)C 5225259 167058977 /nfs/dbraw/zinc/05/89/77/167058977.db2.gz OTISWHNJCUMBFI-SNVBAGLBSA-N 0 0 158.285 2.974 50 0 AFAARN CCC[C@@](C)(O)Cc1ccccc1 3075582 167060494 /nfs/dbraw/zinc/06/04/94/167060494.db2.gz MJHGBEOFMCDYKW-GFCCVEGCSA-N 0 0 178.275 2.780 50 0 AFAARN CCC[C@H](C)C(=O)C(C)C 2017256 167061352 /nfs/dbraw/zinc/06/13/52/167061352.db2.gz MMEXTUAHJZOQKN-QMMMGPOBSA-N 0 0 142.242 2.648 50 0 in-vitro AFAARN CCC[C@H](/C=C/C(=O)OC)CC 3074849 167061586 /nfs/dbraw/zinc/06/15/86/167061586.db2.gz ZQNANMMQKLXYQI-FCZSHJHJSA-N 0 0 170.252 2.542 50 0 AFAARN CCC[C@H](C)CCC(C)=O 2032943 167064082 /nfs/dbraw/zinc/06/40/82/167064082.db2.gz UPVLGOPSYZTLGB-QMMMGPOBSA-N 0 0 142.242 2.792 50 0 AFAARN CCC[C@H](C)C(=O)c1ccccn1 43210463 167064223 /nfs/dbraw/zinc/06/42/23/167064223.db2.gz TZSWDPXYMIGUQJ-VIFPVBQESA-N 0 0 177.247 2.701 50 0 AFAARN CCC[C@H](C)CC 2034639 167064536 /nfs/dbraw/zinc/06/45/36/167064536.db2.gz VLJXXKKOSFGPHI-SSDOTTSWSA-N 0 0 100.205 2.833 50 0 AFAARN CCC[C@H](C)C(=O)Nc1nccs1 4613778 167065024 /nfs/dbraw/zinc/06/50/24/167065024.db2.gz XJGWFWWSYYFTAK-ZETCQYMHSA-N 0 0 198.291 2.518 50 0 AFAARN CCC[C@H](C)C(=O)N1CCCC[C@@H]1C 5591447 167065091 /nfs/dbraw/zinc/06/50/91/167065091.db2.gz JLABTPWOSMJXHO-QWRGUYRKSA-N 0 0 197.322 2.824 50 0 AFAARN CCC[C@H](C)CCC(=O)OCC 34449159 167065162 /nfs/dbraw/zinc/06/51/62/167065162.db2.gz NYSADWJQUICPEE-VIFPVBQESA-N 0 0 172.268 2.766 50 0 AFAARN CCC[C@H](C)C(=O)N1CCCC[C@H]1C 5591448 167065410 /nfs/dbraw/zinc/06/54/10/167065410.db2.gz JLABTPWOSMJXHO-WDEREUQCSA-N 0 0 197.322 2.824 50 0 AFAARN CCC[C@H](C)NC(=O)c1ccccc1 4666155 167070914 /nfs/dbraw/zinc/07/09/14/167070914.db2.gz GQISYERWBJFNPY-JTQLQIEISA-N 0 0 191.274 2.605 50 0 AFAARN CCC[C@H](C)Nc1cccnc1C 85711992 167070939 /nfs/dbraw/zinc/07/09/39/167070939.db2.gz XBTGQKCMYYSDKU-VIFPVBQESA-N 0 0 178.279 2.991 50 0 AFAARN CCC[C@H](C)NC(=O)c1cccs1 2772971 167071297 /nfs/dbraw/zinc/07/12/97/167071297.db2.gz HONVBZPSCAKBGT-QMMMGPOBSA-N 0 0 197.303 2.667 50 0 AFAARN CCC[C@H](C)c1ccc(C(N)=O)cc1 393433 167072351 /nfs/dbraw/zinc/07/23/51/167072351.db2.gz XQKYHGCVQBOLLW-VIFPVBQESA-N 0 0 191.274 2.689 50 0 AFAARN CCC[C@H](C)[C@@H](O)[C@@H](C)CC 2166571 167072418 /nfs/dbraw/zinc/07/24/18/167072418.db2.gz MWWSGOVAPIIIAZ-GUBZILKMSA-N 0 0 158.285 2.830 50 0 AFAARN CCC[C@H](C)Oc1cccc(N)c1 72266643 167072803 /nfs/dbraw/zinc/07/28/03/167072803.db2.gz QSQATXMXDDWAMH-VIFPVBQESA-N 0 0 179.263 2.836 50 0 in-vitro AFAARN CCC[C@H](C)[C@H](O)CCC 5841465 167073604 /nfs/dbraw/zinc/07/36/04/167073604.db2.gz YLTHHPQUTLMNIF-DTWKUNHWSA-N 0 0 144.258 2.584 50 0 AFAARN CCC[C@H](C)c1sc(=N)n(C)c1C 5311022 167074086 /nfs/dbraw/zinc/07/40/86/167074086.db2.gz BEPCUHGWSSMYTI-ZETCQYMHSA-N 0 0 198.335 2.778 50 0 AFAARN CCC[C@H](C)[C@@H](O)CCC 5841545 167074387 /nfs/dbraw/zinc/07/43/87/167074387.db2.gz YLTHHPQUTLMNIF-IUCAKERBSA-N 0 0 144.258 2.584 50 0 AFAARN CCC[C@H](C)[C@H](O)[C@@H](C)CC 4582343 167074422 /nfs/dbraw/zinc/07/44/22/167074422.db2.gz MWWSGOVAPIIIAZ-LPEHRKFASA-N 0 0 158.285 2.830 50 0 AFAARN CCC[C@H](C)Oc1cc(F)ccc1N 95217911 167074603 /nfs/dbraw/zinc/07/46/03/167074603.db2.gz CQSPAZIVKBYORP-QMMMGPOBSA-N 0 0 197.253 2.975 50 0 AFAARN CCC[C@H](O)c1ccc(F)cc1 2168955 167084340 /nfs/dbraw/zinc/08/43/40/167084340.db2.gz IRZIMCQXZSILPU-JTQLQIEISA-N 0 0 168.211 2.659 50 0 in-vitro AFAARN CCC[C@H](O)[C@H](C)CCC 5838140 167085304 /nfs/dbraw/zinc/08/53/04/167085304.db2.gz YLTHHPQUTLMNIF-BDAKNGLRSA-N 0 0 144.258 2.584 50 0 AFAARN CCC[C@H](O)CSc1ccccc1 393285 167085926 /nfs/dbraw/zinc/08/59/26/167085926.db2.gz ZFFDDNOKHMTLKY-JTQLQIEISA-N 0 0 196.315 2.940 50 0 AFAARN CCC[C@H](O)CCc1ccccc1 37465534 167086218 /nfs/dbraw/zinc/08/62/18/167086218.db2.gz BVMATMQPPAAFMG-LBPRGKRZSA-N 0 0 178.275 2.780 50 0 AFAARN CCC[C@H](O)C1CCCCC1 2162299 167086359 /nfs/dbraw/zinc/08/63/59/167086359.db2.gz MTUCYAOJXPTLHZ-JTQLQIEISA-N 0 0 156.269 2.728 50 0 AFAARN CCC[C@H](O)c1ccc(C)cc1 1566512 167086559 /nfs/dbraw/zinc/08/65/59/167086559.db2.gz QTJVYHSODWHIMO-NSHDSACASA-N 0 0 164.248 2.829 50 0 in-vitro AFAARN CCC[C@H](O)c1ccc(OC)cc1 406925 167087670 /nfs/dbraw/zinc/08/76/70/167087670.db2.gz PMDLQDMTQRQNDB-NSHDSACASA-N 0 0 180.247 2.529 50 0 in-vitro AFAARN CCC[C@H](O)c1ccccc1 1680436 167088266 /nfs/dbraw/zinc/08/82/66/167088266.db2.gz HQRWWHIETAKIMO-JTQLQIEISA-N 0 0 150.221 2.520 50 0 AFAARN CCC[C@H]1CCO[C@@H](C)S1 157424 167088429 /nfs/dbraw/zinc/08/84/29/167088429.db2.gz GKGOLPMYJJXRGD-SFYZADRCSA-N 0 0 160.282 2.655 50 0 endogenous,in-man AFAARN CCC[C@H]1C=CCC1 2009879 167088459 /nfs/dbraw/zinc/08/84/59/167088459.db2.gz RBEROAUIKMEYDR-QMMMGPOBSA-N 0 0 110.200 2.753 50 0 AFAARN CCC[C@H]1CCO[C@H](C)S1 157429 167088487 /nfs/dbraw/zinc/08/84/87/167088487.db2.gz GKGOLPMYJJXRGD-YUMQZZPRSA-N 0 0 160.282 2.655 50 0 endogenous,in-man AFAARN CCC[C@H]1CCCC(=O)C1 34075451 167089040 /nfs/dbraw/zinc/08/90/40/167089040.db2.gz JTWWWMMYLTUDHS-QMMMGPOBSA-N 0 0 140.226 2.546 50 0 AFAARN CCC[C@H](O)c1cccs1 32005789 167089129 /nfs/dbraw/zinc/08/91/29/167089129.db2.gz LZHDZNURJWUSJN-ZETCQYMHSA-N 0 0 156.250 2.582 50 0 AFAARN CCC[C@H]1CCc2nc(N)sc2C1 36459454 167089272 /nfs/dbraw/zinc/08/92/72/167089272.db2.gz JBMJUFXLQKSCQL-ZETCQYMHSA-N 0 0 196.319 2.630 50 0 in-vitro AFAARN CCC[C@H]1CCCCC1=O 2041184 167089275 /nfs/dbraw/zinc/08/92/75/167089275.db2.gz OCJLPZCBZSCVCO-QMMMGPOBSA-N 0 0 140.226 2.546 50 0 AFAARN CCC[C@H]1OCCN1c1ccccc1 71773916 167090041 /nfs/dbraw/zinc/09/00/41/167090041.db2.gz PFZOWXNRQQACQJ-GFCCVEGCSA-N 0 0 191.274 2.649 50 0 AFAARN CCC[C@H]1OC[C@@H](c2ccccc2)O1 402192 167090629 /nfs/dbraw/zinc/09/06/29/167090629.db2.gz GJBBUZWNMDTQNB-RYUDHWBXSA-N 0 0 192.258 2.901 50 0 AFAARN CCC[C@H]1OC[C@H](c2ccccc2)O1 402194 167091048 /nfs/dbraw/zinc/09/10/48/167091048.db2.gz GJBBUZWNMDTQNB-NEPJUHHUSA-N 0 0 192.258 2.901 50 0 AFAARN CCC[C@H]1Cc2ccccc2C1=O 4977376 167091737 /nfs/dbraw/zinc/09/17/37/167091737.db2.gz BHZFSMHRFRREQN-JTQLQIEISA-N 0 0 174.243 2.842 50 0 AFAARN CCC[C@](C)(O)CCC(C)C 2508043 167092343 /nfs/dbraw/zinc/09/23/43/167092343.db2.gz OTISWHNJCUMBFI-JTQLQIEISA-N 0 0 158.285 2.974 50 0 AFAARN CCC[C@](C)(O)Cc1ccccc1 3075581 167092845 /nfs/dbraw/zinc/09/28/45/167092845.db2.gz MJHGBEOFMCDYKW-LBPRGKRZSA-N 0 0 178.275 2.780 50 0 AFAARN CCC[C@](C)(O)c1ccccc1 2045709 167093683 /nfs/dbraw/zinc/09/36/83/167093683.db2.gz YBQOTTAEVBHNEJ-NSHDSACASA-N 0 0 164.248 2.694 50 0 AFAARN CCC[C@](C)(O)C(C)(C)C 2508040 167094829 /nfs/dbraw/zinc/09/48/29/167094829.db2.gz DHNHHYWBZNQHGN-VIFPVBQESA-N 0 0 144.258 2.584 50 0 AFAARN CCCc1cc(F)c(O)c(F)c1 116431651 167099781 /nfs/dbraw/zinc/09/97/81/167099781.db2.gz ILQZCTDZLUKETN-UHFFFAOYSA-N 0 0 172.174 2.623 50 0 AFAARN CCCc1cc(Cl)nc(Cl)n1 1689137 167100114 /nfs/dbraw/zinc/10/01/14/167100114.db2.gz XUJXLDZCRUCDJC-UHFFFAOYSA-N 0 0 191.061 2.736 50 0 in-vitro AFAARN CCCc1c(N)cnn1C1CCCC1 85634608 167100494 /nfs/dbraw/zinc/10/04/94/167100494.db2.gz HHTDJQFSFJDKMI-UHFFFAOYSA-N 0 0 193.294 2.533 50 0 in-vitro AFAARN CCCc1c[nH]cc1C(=O)CC 2519463 167100943 /nfs/dbraw/zinc/10/09/43/167100943.db2.gz DIUYOHOYRNJAIP-UHFFFAOYSA-N 0 0 165.236 2.560 50 0 AFAARN CCCc1cc(C=O)ccc1OCC 42784117 167101237 /nfs/dbraw/zinc/10/12/37/167101237.db2.gz JPEWVCYUMGOLFI-UHFFFAOYSA-N 0 0 192.258 2.850 50 0 in-vitro AFAARN CCCc1cc(F)cc(F)c1 66325562 167101298 /nfs/dbraw/zinc/10/12/98/167101298.db2.gz AXTNQJKYTXEYRM-UHFFFAOYSA-N 0 0 156.175 2.917 50 0 AFAARN CCCc1c[nH]c2cc(O)ccc12 45809592 167101681 /nfs/dbraw/zinc/10/16/81/167101681.db2.gz JVAOYWIWGKNINR-UHFFFAOYSA-N 0 0 175.231 2.826 50 0 AFAARN CCCc1c(Cl)ncnc1Cl 82473973 167101878 /nfs/dbraw/zinc/10/18/78/167101878.db2.gz PZYFPCIJYWJJSF-UHFFFAOYSA-N 0 0 191.061 2.736 50 0 AFAARN CCCc1ccc(F)cc1 2562418 167102542 /nfs/dbraw/zinc/10/25/42/167102542.db2.gz LUJGLFMPEZIRRP-UHFFFAOYSA-N 0 0 138.185 2.778 50 0 AFAARN CCCc1ccc(C(C)=O)cc1 1697713 167103000 /nfs/dbraw/zinc/10/30/00/167103000.db2.gz ZNBVIYMIVFKTIW-UHFFFAOYSA-N 0 0 162.232 2.842 50 0 in-vitro AFAARN CCCc1ccc(O)c(C(C)=O)c1 34101813 167103050 /nfs/dbraw/zinc/10/30/50/167103050.db2.gz QLTTUEFVOAUBSH-UHFFFAOYSA-N 0 0 178.231 2.547 50 0 in-vitro AFAARN CCCc1ccc(OCC)c(C=O)c1 42784152 167103162 /nfs/dbraw/zinc/10/31/62/167103162.db2.gz DKTKJBHQXJHYOT-UHFFFAOYSA-N 0 0 192.258 2.850 50 0 AFAARN CCCc1ccc(C=O)s1 4384248 167103172 /nfs/dbraw/zinc/10/31/72/167103172.db2.gz LWPDFFNCKYNEOT-UHFFFAOYSA-N 0 0 154.234 2.513 50 0 in-vitro AFAARN CCCc1cc(OC)cc(OC)c1 14680390 167103179 /nfs/dbraw/zinc/10/31/79/167103179.db2.gz UHLXFCGEIFTPSB-UHFFFAOYSA-N 0 0 180.247 2.656 50 0 AFAARN CCCc1ccc(CC(C)=O)cc1 82587819 167103576 /nfs/dbraw/zinc/10/35/76/167103576.db2.gz JEUVKWCHYFXKON-UHFFFAOYSA-N 0 0 176.259 2.771 50 0 AFAARN CCCc1ccc([C@@H](C)O)cc1 12506475 167104284 /nfs/dbraw/zinc/10/42/84/167104284.db2.gz AWOFDBUEQBAWBO-SECBINFHSA-N 0 0 164.248 2.692 50 0 biogenic,in-vitro AFAARN CCCc1ccc(OC)c(OC)c1 2168756 167104319 /nfs/dbraw/zinc/10/43/19/167104319.db2.gz YXLFQKUIZVSIEP-UHFFFAOYSA-N 0 0 180.247 2.656 50 0 in-vitro AFAARN CCCc1cc2ccccc2c(=O)o1 14680398 167104381 /nfs/dbraw/zinc/10/43/81/167104381.db2.gz KCWFZBFXFHXIQP-UHFFFAOYSA-N 0 0 188.226 2.746 50 0 AFAARN CCCc1ccc(C(=O)OCC)cc1 39282206 167104459 /nfs/dbraw/zinc/10/44/59/167104459.db2.gz QJBLKCJHUXWDAG-UHFFFAOYSA-N 0 0 192.258 2.816 50 0 AFAARN CCCc1ccc(C)o1 2518856 167104633 /nfs/dbraw/zinc/10/46/33/167104633.db2.gz XPYQVFYTBQVKIS-UHFFFAOYSA-N 0 0 124.183 2.541 50 0 AFAARN CCCc1ccc(NC(C)=O)cc1 152812 167104782 /nfs/dbraw/zinc/10/47/82/167104782.db2.gz HQQXWLXWAUYDAW-UHFFFAOYSA-N 0 0 177.247 2.598 50 0 AFAARN CCCc1ccc(C)cc1 1699436 167104854 /nfs/dbraw/zinc/10/48/54/167104854.db2.gz JXFVMNFKABWTHD-UHFFFAOYSA-N 0 0 134.222 2.948 50 0 AFAARN CCCc1ccc(C(C)=O)s1 2534808 167104952 /nfs/dbraw/zinc/10/49/52/167104952.db2.gz PLKIJSVHAPBUMA-UHFFFAOYSA-N 0 0 168.261 2.903 50 0 AFAARN CCCc1ccccc1 1747837 167105239 /nfs/dbraw/zinc/10/52/39/167105239.db2.gz ODLMAHJVESYWTB-UHFFFAOYSA-N 0 0 120.195 2.639 50 0 in-man AFAARN CCCc1ccccc1C 1699440 167105738 /nfs/dbraw/zinc/10/57/38/167105738.db2.gz YQZBFMJOASEONC-UHFFFAOYSA-N 0 0 134.222 2.948 50 0 endogenous,in-man AFAARN CCCc1cccc(C)c1 1699437 167105772 /nfs/dbraw/zinc/10/57/72/167105772.db2.gz QUEBYVKXYIKVSO-UHFFFAOYSA-N 0 0 134.222 2.948 50 0 in-man AFAARN CCCc1ccsc1 2512480 167105798 /nfs/dbraw/zinc/10/57/98/167105798.db2.gz QZNFRMXKQCIPQY-UHFFFAOYSA-N 0 0 126.224 2.701 50 0 in-vitro AFAARN CCCc1cccs1 1631214 167107038 /nfs/dbraw/zinc/10/70/38/167107038.db2.gz BTXIJTYYMLCUHI-UHFFFAOYSA-N 0 0 126.224 2.701 50 0 endogenous,in-man AFAARN CCCc1nc(SCC(C)C)n[nH]1 65587242 167107213 /nfs/dbraw/zinc/10/72/13/167107213.db2.gz ZJKRDDZYOSAPKX-UHFFFAOYSA-N 0 0 199.323 2.505 50 0 AFAARN CCCc1ccc2nc(N)sc2c1 26516479 167107594 /nfs/dbraw/zinc/10/75/94/167107594.db2.gz LBOPQKGVJMWWEA-UHFFFAOYSA-N 0 0 192.287 2.831 50 0 AFAARN CCCc1cccc(C)c1O 1692479 167108059 /nfs/dbraw/zinc/10/80/59/167108059.db2.gz NXSQQKKFGJHACS-UHFFFAOYSA-N 0 0 150.221 2.653 50 0 in-vitro AFAARN CCCc1nc(Cl)cc(Cl)n1 58048929 167111482 /nfs/dbraw/zinc/11/14/82/167111482.db2.gz AYIVVSYNNZZADH-UHFFFAOYSA-N 0 0 191.061 2.736 50 0 AFAARN CCCc1nc2ccc(N)cc2s1 6710649 167112820 /nfs/dbraw/zinc/11/28/20/167112820.db2.gz YEYHJXPSNYTXQN-UHFFFAOYSA-N 0 0 192.287 2.831 50 0 AFAARN CCCc1nc2ccccc2[nH]1 394878 167113216 /nfs/dbraw/zinc/11/32/16/167113216.db2.gz FBLJZPQLNMVEMR-UHFFFAOYSA-N 0 0 160.220 2.515 50 0 AFAARN CCCc1nc2ccccc2n1C 389389 167113295 /nfs/dbraw/zinc/11/32/95/167113295.db2.gz FOBAORYUGLRZPQ-UHFFFAOYSA-N 0 0 174.247 2.526 50 0 in-vitro AFAARN CCCn1c(=N)sc2ccccc21 196367866 167116727 /nfs/dbraw/zinc/11/67/27/167116727.db2.gz MQHVXSGCJWZXOK-UHFFFAOYSA-N 0 0 192.287 2.592 50 0 AFAARN CCCn1c(C)cc2cc(N)ccc21 6681933 167118341 /nfs/dbraw/zinc/11/83/41/167118341.db2.gz FJSUZHWGZRPMNJ-UHFFFAOYSA-N 0 0 188.274 2.942 50 0 AFAARN CCCn1c(C)ccc1C 3886784 167118932 /nfs/dbraw/zinc/11/89/32/167118932.db2.gz CXSJSHHYPARDPV-UHFFFAOYSA-N 0 0 137.226 2.515 50 0 in-vitro AFAARN CCCn1cc(C=O)c2ccccc21 4245454 167119395 /nfs/dbraw/zinc/11/93/95/167119395.db2.gz YVQNEXSVVNEUGR-UHFFFAOYSA-N 0 0 187.242 2.864 50 0 in-vitro AFAARN CCCn1nc(CC)cc1Cl 71773268 167120339 /nfs/dbraw/zinc/12/03/39/167120339.db2.gz JBLYFRJTHRNVDJ-UHFFFAOYSA-N 0 0 172.659 2.509 50 0 AFAARN CCCn1ccc2ccc(N)cc21 37222420 167121637 /nfs/dbraw/zinc/12/16/37/167121637.db2.gz OXIYXXZXJRDGHU-UHFFFAOYSA-N 0 0 174.247 2.634 50 0 in-vitro AFAARN CCCn1cnc(Cl)c1Cl 19702717 167121703 /nfs/dbraw/zinc/12/17/03/167121703.db2.gz RFZPKTGQCHKMBQ-UHFFFAOYSA-N 0 0 179.050 2.600 50 0 AFAARN CCN(C(=O)C(C)C)c1ccccc1 302189 167124034 /nfs/dbraw/zinc/12/40/34/167124034.db2.gz WLSDTVMBKIGEBL-UHFFFAOYSA-N 0 0 191.274 2.696 50 0 AFAARN CCN(C(=O)C1CC1)C1CCCCC1 58380115 167124613 /nfs/dbraw/zinc/12/46/13/167124613.db2.gz CSDUMEXHSUQAPH-UHFFFAOYSA-N 0 0 195.306 2.578 50 0 AFAARN CCN(C(=O)C1CCCCC1)C1CC1 65586779 167124802 /nfs/dbraw/zinc/12/48/02/167124802.db2.gz KJTBYLHPQUOPOY-UHFFFAOYSA-N 0 0 195.306 2.578 50 0 AFAARN CCN(C(=O)C(C)C)C1CCCCC1 29792 167124883 /nfs/dbraw/zinc/12/48/83/167124883.db2.gz SPRSQSIMDQBRDU-UHFFFAOYSA-N 0 0 197.322 2.824 50 0 AFAARN CCN(CC)C(=O)Nc1ccccc1 374760 167162260 /nfs/dbraw/zinc/16/22/60/167162260.db2.gz ZFJBSYYIOPSWAE-UHFFFAOYSA-N 0 0 192.262 2.560 50 0 AFAARN CCN(CC)C(=O)c1sccc1C 33023615 167162811 /nfs/dbraw/zinc/16/28/11/167162811.db2.gz WCCSYLFCWPPDNW-UHFFFAOYSA-N 0 0 197.303 2.539 50 0 AFAARN CCN(CC)C(=O)c1ccc(C)s1 33023617 167164681 /nfs/dbraw/zinc/16/46/81/167164681.db2.gz NEAXPXRGDVHPRD-UHFFFAOYSA-N 0 0 197.303 2.539 50 0 AFAARN CCN(CC)c1ccc(C)cc1 1648194 167171900 /nfs/dbraw/zinc/17/19/00/167171900.db2.gz HKJNHYJTVPWVGV-UHFFFAOYSA-N 0 0 163.264 2.841 50 0 in-vitro AFAARN CCN(CC)c1c(N)cccc1Cl 8702466 167172201 /nfs/dbraw/zinc/17/22/01/167172201.db2.gz FPHDPCSPKJQTGZ-UHFFFAOYSA-N 0 0 198.697 2.768 50 0 in-vitro AFAARN CCN(CC)c1ccc(C(C)=O)cc1 2584500 167172587 /nfs/dbraw/zinc/17/25/87/167172587.db2.gz HMIBQFXWSUBFTG-UHFFFAOYSA-N 0 0 191.274 2.735 50 0 in-vitro AFAARN CCN(CC)c1ccc(C=O)c(C)c1 1683372 167174669 /nfs/dbraw/zinc/17/46/69/167174669.db2.gz KCZRCYBAYWJVGD-UHFFFAOYSA-N 0 0 191.274 2.654 50 0 AFAARN CCN(CC)c1ccc(Cl)cc1N 3888969 167175023 /nfs/dbraw/zinc/17/50/23/167175023.db2.gz ZAGDLEHRMCBYNA-UHFFFAOYSA-N 0 0 198.697 2.768 50 0 in-vitro AFAARN CCN(CC)c1ccccc1C 1648193 167175679 /nfs/dbraw/zinc/17/56/79/167175679.db2.gz YQYUUNRAPYPAPC-UHFFFAOYSA-N 0 0 163.264 2.841 50 0 AFAARN CCN(CC)c1cccc(Cl)n1 42783651 167175802 /nfs/dbraw/zinc/17/58/02/167175802.db2.gz VQNKGKIYJFALNH-UHFFFAOYSA-N 0 0 184.670 2.581 50 0 in-vitro AFAARN CCN(CC)c1ccc(N=O)c(O)c1 31702882 167176012 /nfs/dbraw/zinc/17/60/12/167176012.db2.gz NXYYRSJPSPRDEO-UHFFFAOYSA-N 0 0 194.234 2.636 50 0 in-vitro AFAARN CCN(CC)c1cccc(N=O)c1 4558765 167176761 /nfs/dbraw/zinc/17/67/61/167176761.db2.gz LRQXIABIJPICTO-UHFFFAOYSA-N 0 0 178.235 2.931 50 0 AFAARN CCN(CC)c1ccc(N=O)cc1 3861050 167177715 /nfs/dbraw/zinc/17/77/15/167177715.db2.gz OLNMJIHADFYHAK-UHFFFAOYSA-N 0 0 178.235 2.931 50 0 AFAARN CCN(CC)c1ccccc1 5849806 167177768 /nfs/dbraw/zinc/17/77/68/167177768.db2.gz GGSUCNLOZRCGPQ-UHFFFAOYSA-N 0 0 149.237 2.533 50 0 in-vitro AFAARN CCN(CC)c1cccc(C)c1 1626902 167177823 /nfs/dbraw/zinc/17/78/23/167177823.db2.gz CIPVVROJHKLHJI-UHFFFAOYSA-N 0 0 163.264 2.841 50 0 AFAARN CCN(N=O)c1ccccc1C 34595474 167195229 /nfs/dbraw/zinc/19/52/29/167195229.db2.gz NEWWJAMSPMOBAS-UHFFFAOYSA-N 0 0 164.208 2.503 50 0 AFAARN CCN(c1ccccc1)C(C)C 2564784 167196298 /nfs/dbraw/zinc/19/62/98/167196298.db2.gz LHGCJZLKSBOOTD-UHFFFAOYSA-N 0 0 163.264 2.921 50 0 AFAARN CCN1C(=O)c2cccc3cccc1c23 179454 167200065 /nfs/dbraw/zinc/20/00/65/167200065.db2.gz BYZKRKXJSNSHEE-UHFFFAOYSA-N 0 0 197.237 2.820 50 0 in-vitro AFAARN CCCc1ccccc1NC(C)=O 398793 167106318 /nfs/dbraw/zinc/10/63/18/167106318.db2.gz WTMZFFPFBCQOMM-UHFFFAOYSA-N 0 0 177.247 2.598 50 0 AFAARN CCCc1ccc2cccnc2c1O 14807173 167106394 /nfs/dbraw/zinc/10/63/94/167106394.db2.gz OKPSVYHYNXVYED-UHFFFAOYSA-N 0 0 187.242 2.893 50 0 in-vitro AFAARN CCNC(=O)C1(CC(C)C)CCCC1 79068802 167234039 /nfs/dbraw/zinc/23/40/39/167234039.db2.gz BZEDZPMKSBEYQL-UHFFFAOYSA-N 0 0 197.322 2.729 50 0 AFAARN CCNC(=O)c1ccc(C(C)C)cc1 1570890 167252417 /nfs/dbraw/zinc/25/24/17/167252417.db2.gz SQHUAFXTZHJUAQ-UHFFFAOYSA-N 0 0 191.274 2.560 50 0 AFAARN CCNc1c(C)cccc1C 32005621 167303493 /nfs/dbraw/zinc/30/34/93/167303493.db2.gz OAPVPGPVBZRARK-UHFFFAOYSA-N 0 0 149.237 2.735 50 0 AFAARN CCNc1c(C)cccc1CC 32006251 167304607 /nfs/dbraw/zinc/30/46/07/167304607.db2.gz DZCOJTARAIFANF-UHFFFAOYSA-N 0 0 163.264 2.989 50 0 AFAARN CCNc1cc(Cl)ccc1F 35083584 167305852 /nfs/dbraw/zinc/30/58/52/167305852.db2.gz QEZRVMQSPYPNMS-UHFFFAOYSA-N 0 0 173.618 2.911 50 0 AFAARN CCNc1cc(F)ccc1C 19953714 167305947 /nfs/dbraw/zinc/30/59/47/167305947.db2.gz VDCQUYQMNAQQHL-UHFFFAOYSA-N 0 0 153.200 2.566 50 0 AFAARN CCNc1cc(-c2ccccc2)[nH]n1 34099752 167306912 /nfs/dbraw/zinc/30/69/12/167306912.db2.gz RYBQUUGDNAOQEF-UHFFFAOYSA-N 0 0 187.246 2.509 50 0 AFAARN CCNc1cc(C)ccc1F 20360091 167307482 /nfs/dbraw/zinc/30/74/82/167307482.db2.gz IWTNPRVSFXLZRC-UHFFFAOYSA-N 0 0 153.200 2.566 50 0 in-vitro AFAARN CCNc1cc(Cl)ccc1OC 19914224 167307645 /nfs/dbraw/zinc/30/76/45/167307645.db2.gz WRCVBLZXCRSVEG-UHFFFAOYSA-N 0 0 185.654 2.780 50 0 AFAARN CCNc1cc(C)cc(C)c1 19737752 167307691 /nfs/dbraw/zinc/30/76/91/167307691.db2.gz PNBMTHXANKLTAT-UHFFFAOYSA-N 0 0 149.237 2.735 50 0 in-vitro AFAARN CCNc1cc(F)cc(F)c1F 45796041 167307727 /nfs/dbraw/zinc/30/77/27/167307727.db2.gz PFIGMTYJDCZRJF-UHFFFAOYSA-N 0 0 175.153 2.536 50 0 AFAARN CCNc1cc(C)ccc1C 19772192 167307860 /nfs/dbraw/zinc/30/78/60/167307860.db2.gz OROYQHXCXXJBOP-UHFFFAOYSA-N 0 0 149.237 2.735 50 0 in-vitro AFAARN CCNc1ccccc1Cl 2569320 167308674 /nfs/dbraw/zinc/30/86/74/167308674.db2.gz OMQUELHMHMORKS-UHFFFAOYSA-N 0 0 155.628 2.772 50 0 in-vitro AFAARN CCNc1ccc(F)c(C)c1 61096762 167308831 /nfs/dbraw/zinc/30/88/31/167308831.db2.gz VTZCLNWLRDQSRY-UHFFFAOYSA-N 0 0 153.200 2.566 50 0 AFAARN CCNc1ccc(F)cc1Cl 34937875 167308981 /nfs/dbraw/zinc/30/89/81/167308981.db2.gz DOKIJGWKNQOHAU-UHFFFAOYSA-N 0 0 173.618 2.911 50 0 AFAARN CCNc1cccc(Cl)c1 19772245 167309343 /nfs/dbraw/zinc/30/93/43/167309343.db2.gz LUNFYXBUYWMPBY-UHFFFAOYSA-N 0 0 155.628 2.772 50 0 in-vitro AFAARN CCNc1cccc(F)c1C 43319685 167309356 /nfs/dbraw/zinc/30/93/56/167309356.db2.gz ZWHLHZATYFCSMM-UHFFFAOYSA-N 0 0 153.200 2.566 50 0 AFAARN CCNc1ccc(Cl)cc1F 35022676 167309471 /nfs/dbraw/zinc/30/94/71/167309471.db2.gz RTUWFYKOYPWJJN-UHFFFAOYSA-N 0 0 173.618 2.911 50 0 AFAARN CCNc1ccc(F)c(Cl)c1 26515876 167309521 /nfs/dbraw/zinc/30/95/21/167309521.db2.gz KPLNQQYCPBGEGK-UHFFFAOYSA-N 0 0 173.618 2.911 50 0 AFAARN CCNc1cccc2c1CCCC2 19906223 167309651 /nfs/dbraw/zinc/30/96/51/167309651.db2.gz XCKCTTHTLKTLNJ-UHFFFAOYSA-N 0 0 175.275 2.997 50 0 AFAARN CCNc1cccc2[nH]ccc12 45817262 167309931 /nfs/dbraw/zinc/30/99/31/167309931.db2.gz WTJYQSSBJGWIFD-UHFFFAOYSA-N 0 0 160.220 2.600 50 0 AFAARN CCNc1cccc(CC)c1 19962287 167309938 /nfs/dbraw/zinc/30/99/38/167309938.db2.gz HIPBGESCMZUXNS-UHFFFAOYSA-N 0 0 149.237 2.681 50 0 AFAARN CCNc1ccc(N=O)cc1C 71772986 167310028 /nfs/dbraw/zinc/31/00/28/167310028.db2.gz SEQQHKMUYVLDLJ-UHFFFAOYSA-N 0 0 164.208 2.825 50 0 AFAARN CCNc1cccc(NCC)c1 32190044 167310140 /nfs/dbraw/zinc/31/01/40/167310140.db2.gz BZXUWOAUYCBLGL-UHFFFAOYSA-N 0 0 164.252 2.550 50 0 in-vitro AFAARN CCNc1ccccc1SC 35023130 167310166 /nfs/dbraw/zinc/31/01/66/167310166.db2.gz OLNVQVOKWQPMHG-UHFFFAOYSA-N 0 0 167.277 2.840 50 0 AFAARN CCNc1ccccc1OCC 19772349 167310254 /nfs/dbraw/zinc/31/02/54/167310254.db2.gz MLYZUSIOIGXXTO-UHFFFAOYSA-N 0 0 165.236 2.517 50 0 AFAARN CCNc1ccc(Cl)cc1 397578 167310419 /nfs/dbraw/zinc/31/04/19/167310419.db2.gz KLWDPIXDUVYHMS-UHFFFAOYSA-N 0 0 155.628 2.772 50 0 AFAARN CCNc1ccc(OCC)cc1 19772335 167310526 /nfs/dbraw/zinc/31/05/26/167310526.db2.gz LCIDBIBUGVRZAC-UHFFFAOYSA-N 0 0 165.236 2.517 50 0 in-vitro AFAARN CCNc1ccc(F)cc1C 19961440 167310649 /nfs/dbraw/zinc/31/06/49/167310649.db2.gz FVCNKJAZVRCIJJ-UHFFFAOYSA-N 0 0 153.200 2.566 50 0 AFAARN CCNc1ccccc1CC 19772368 167310877 /nfs/dbraw/zinc/31/08/77/167310877.db2.gz LHTGBZMVHWJBQB-UHFFFAOYSA-N 0 0 149.237 2.681 50 0 AFAARN CCNc1ccc2[nH]ccc2c1 20132746 167310898 /nfs/dbraw/zinc/31/08/98/167310898.db2.gz AHMCJXXCYKHMSH-UHFFFAOYSA-N 0 0 160.220 2.600 50 0 in-vitro AFAARN CCNc1cccc(Cl)c1F 20360402 167311417 /nfs/dbraw/zinc/31/14/17/167311417.db2.gz YDWJIUVHZLUGEX-UHFFFAOYSA-N 0 0 173.618 2.911 50 0 AFAARN CCNc1nc2ccccc2s1 336468 167311878 /nfs/dbraw/zinc/31/18/78/167311878.db2.gz SPJIVJKZYGYWQH-UHFFFAOYSA-N 0 0 178.260 2.728 50 0 in-vitro AFAARN CCNc1ncccc1C(F)(F)F 19994103 167313440 /nfs/dbraw/zinc/31/34/40/167313440.db2.gz YKQZGLSMKWFKPX-UHFFFAOYSA-N 0 0 190.168 2.532 50 0 AFAARN CCNc1snc2ccccc12 5853577 167315174 /nfs/dbraw/zinc/31/51/74/167315174.db2.gz HYMICPOXKZEDRM-UHFFFAOYSA-N 0 0 178.260 2.728 50 0 AFAARN CCOC(=O)/C=C/C1CCCCC1 1765593 167317279 /nfs/dbraw/zinc/31/72/79/167317279.db2.gz SLGCKLRNFQEFEO-CMDGGOBGSA-N 0 0 182.263 2.686 50 0 AFAARN CCOC(=O)/C=C(\C)c1ccccc1 389554 167317373 /nfs/dbraw/zinc/31/73/73/167317373.db2.gz BSXHSWOMMFBMLL-MDZDMXLPSA-N 0 0 190.242 2.653 50 0 in-vitro AFAARN CCOC(=O)/C=C(/C)c1ccccc1 15776086 167317508 /nfs/dbraw/zinc/31/75/08/167317508.db2.gz BSXHSWOMMFBMLL-KTKRTIGZSA-N 0 0 190.242 2.653 50 0 AFAARN CCOC(=O)/C=C(\C)C(C)(C)C 33843297 167317515 /nfs/dbraw/zinc/31/75/15/167317515.db2.gz CBUBTSAGSSBGGF-BQYQJAHWSA-N 0 0 170.252 2.542 50 0 AFAARN CCOC(=N)c1ccc(Cl)cc1 37928012 167318009 /nfs/dbraw/zinc/31/80/09/167318009.db2.gz XHYSKFPWUYZGCV-UHFFFAOYSA-N 0 0 183.638 2.702 50 0 in-vitro AFAARN CCOC(=N)c1c[nH]c2ccccc12 100044943 167318438 /nfs/dbraw/zinc/31/84/38/167318438.db2.gz QDVAJJFYMRBEIP-UHFFFAOYSA-N 0 0 188.230 2.530 50 0 AFAARN CCOC(=N)c1cccc(Cl)c1 37928016 167318449 /nfs/dbraw/zinc/31/84/49/167318449.db2.gz OPYSSPVJNQBDQR-UHFFFAOYSA-N 0 0 183.638 2.702 50 0 AFAARN CCOC(=N)c1cc2ccccc2o1 37928157 167319465 /nfs/dbraw/zinc/31/94/65/167319465.db2.gz YVOFHMFTOOUYGG-UHFFFAOYSA-N 0 0 189.214 2.795 50 0 AFAARN CCOC(=O)/C=C/c1ccc(C)cc1 1578087 167320812 /nfs/dbraw/zinc/32/08/12/167320812.db2.gz IMKVSWPEZCELRM-CMDGGOBGSA-N 0 0 190.242 2.571 50 0 in-vitro AFAARN CCOC(=O)/C=C\c1ccc(C)cc1 17128818 167320895 /nfs/dbraw/zinc/32/08/95/167320895.db2.gz IMKVSWPEZCELRM-HJWRWDBZSA-N 0 0 190.242 2.571 50 0 AFAARN CCOC(=O)/C=C/[C@H]1CC[C@H](C)CC1 306145220 167322176 /nfs/dbraw/zinc/32/21/76/167322176.db2.gz OULZSJPNULLCMF-UNACBBQXSA-N 0 0 196.290 2.932 50 0 AFAARN CCOC(=O)C12CCC(CC1)CC2 83259102 167322969 /nfs/dbraw/zinc/32/29/69/167322969.db2.gz JHFICTMLQKMABC-UHFFFAOYSA-N 0 0 182.263 2.520 50 0 in-vitro AFAARN CCOC(=O)C1(C)CCCCC1 34302172 167323136 /nfs/dbraw/zinc/32/31/36/167323136.db2.gz HXFNWTAAWUHDSZ-UHFFFAOYSA-N 0 0 170.252 2.520 50 0 in-vitro AFAARN CCOC(=O)C/C=C/c1ccccc1 5325180 167323636 /nfs/dbraw/zinc/32/36/36/167323636.db2.gz QGHDRPQXRRBNNR-RMKNXTFCSA-N 0 0 190.242 2.653 50 0 AFAARN CCOC(=O)C(C)(C)c1ccccc1 1651925 167324279 /nfs/dbraw/zinc/32/42/79/167324279.db2.gz OFYSAFPKXXTYLU-UHFFFAOYSA-N 0 0 192.258 2.527 50 0 in-vitro AFAARN CCOC(=O)C(C)(C)CC(F)(F)F 16082626 167324810 /nfs/dbraw/zinc/32/48/10/167324810.db2.gz FGJANYYQTMRUHY-UHFFFAOYSA-N 0 0 198.184 2.528 50 0 in-vitro AFAARN CCOC(=O)C(CC)(CC)CC 2530735 167325131 /nfs/dbraw/zinc/32/51/31/167325131.db2.gz LXVSPQCOBPFDOO-UHFFFAOYSA-N 0 0 172.268 2.766 50 0 AFAARN CCOC(=O)C(C)(C)c1cccs1 52248323 167325146 /nfs/dbraw/zinc/32/51/46/167325146.db2.gz GBSWEVAPDCNYQK-UHFFFAOYSA-N 0 0 198.287 2.589 50 0 in-vitro AFAARN CCOC(=O)C1[C@H]2CCCCCC[C@H]12 39284892 167327842 /nfs/dbraw/zinc/32/78/42/167327842.db2.gz BBJMEKIKLYMPDH-UWVGGRQHSA-N 0 0 196.290 2.766 50 0 AFAARN CCOC(=O)C1[C@@H]2CCCCCC[C@@H]12 39284894 167327950 /nfs/dbraw/zinc/32/79/50/167327950.db2.gz BBJMEKIKLYMPDH-NXEZZACHSA-N 0 0 196.290 2.766 50 0 AFAARN CCOC(=O)C=C1CCCCCC1 2389381 167328279 /nfs/dbraw/zinc/32/82/79/167328279.db2.gz RAWVIWMURMZEQF-UHFFFAOYSA-N 0 0 182.263 2.830 50 0 AFAARN CCOC(=O)CC1CCCCCC1 12359098 167330783 /nfs/dbraw/zinc/33/07/83/167330783.db2.gz WBZGWMNNCXEKSC-UHFFFAOYSA-N 0 0 184.279 2.910 50 0 in-vitro AFAARN CCOC(=O)CCC1CCCC1 32150439 167330863 /nfs/dbraw/zinc/33/08/63/167330863.db2.gz XBPSVBXDXASTJT-UHFFFAOYSA-N 0 0 170.252 2.520 50 0 AFAARN CCOC(=O)C[C@H](C)c1ccccc1 36456175 167336927 /nfs/dbraw/zinc/33/69/27/167336927.db2.gz SJPWEMZQXWYDSY-JTQLQIEISA-N 0 0 192.258 2.743 50 0 AFAARN CCOC(=O)C[C@H](C)C(C)(C)C 82619061 167337834 /nfs/dbraw/zinc/33/78/34/167337834.db2.gz OWFILQFKUKAHSY-QMMMGPOBSA-N 0 0 172.268 2.622 50 0 AFAARN CCOC(=O)N(CC)c1ccccc1 1866982 167340735 /nfs/dbraw/zinc/34/07/35/167340735.db2.gz XEFYPTRGVWLMHB-UHFFFAOYSA-N 0 0 193.246 2.669 50 0 AFAARN CCOC(=O)Nc1cccc(C)c1C 396759 167344236 /nfs/dbraw/zinc/34/42/36/167344236.db2.gz KOBIKRVVEFWATC-UHFFFAOYSA-N 0 0 193.246 2.872 50 0 AFAARN CCOC(=O)Nc1ccc(CC)cc1 5954376 167344440 /nfs/dbraw/zinc/34/44/40/167344440.db2.gz XUOKZZQCBBMUKF-UHFFFAOYSA-N 0 0 193.246 2.817 50 0 AFAARN CCOC(=O)Nc1ccc(Cl)cc1 393890 167344607 /nfs/dbraw/zinc/34/46/07/167344607.db2.gz WSKXXIMERYQVGJ-UHFFFAOYSA-N 0 0 199.637 2.908 50 0 in-vitro AFAARN CCOC(=O)Nc1ccccc1Cl 395124 167344749 /nfs/dbraw/zinc/34/47/49/167344749.db2.gz SUMRDHQNSILLDV-UHFFFAOYSA-N 0 0 199.637 2.908 50 0 AFAARN CCOC(=O)Nc1ccc(C)cc1C 396271 167344828 /nfs/dbraw/zinc/34/48/28/167344828.db2.gz DCVORZHXEUBUSJ-UHFFFAOYSA-N 0 0 193.246 2.872 50 0 AFAARN CCOC(=O)Nc1c(C)cccc1C 397342 167344945 /nfs/dbraw/zinc/34/49/45/167344945.db2.gz IJAQDOIKWBEHFN-UHFFFAOYSA-N 0 0 193.246 2.872 50 0 AFAARN CCOC(=O)Nc1ccccc1CC 396761 167345245 /nfs/dbraw/zinc/34/52/45/167345245.db2.gz XKLMJORFBMXDFU-UHFFFAOYSA-N 0 0 193.246 2.817 50 0 AFAARN CCOC(=O)Nc1ccc(C)cc1 396622 167345277 /nfs/dbraw/zinc/34/52/77/167345277.db2.gz RGLJNFKWUYDVBI-UHFFFAOYSA-N 0 0 179.219 2.563 50 0 AFAARN CCOC(=O)Nc1cc(C)ccc1C 397229 167345293 /nfs/dbraw/zinc/34/52/93/167345293.db2.gz AJQVZXKPXFTCPE-UHFFFAOYSA-N 0 0 193.246 2.872 50 0 AFAARN CCOC(=O)Nc1ccccc1C 396633 167345505 /nfs/dbraw/zinc/34/55/05/167345505.db2.gz KXOFYXSXZGSQED-UHFFFAOYSA-N 0 0 179.219 2.563 50 0 in-vitro AFAARN CCOC(=O)Nc1cccc(Cl)c1 156223 167345615 /nfs/dbraw/zinc/34/56/15/167345615.db2.gz LBVUCHGNHUEOFH-UHFFFAOYSA-N 0 0 199.637 2.908 50 0 in-vitro AFAARN CCOC(=O)Oc1cc(C)cc(C)c1 397476 167345721 /nfs/dbraw/zinc/34/57/21/167345721.db2.gz WEUBQPZGDAHPLO-UHFFFAOYSA-N 0 0 194.230 2.839 50 0 AFAARN CCOC(=O)Oc1cccc(C)c1 395085 167345946 /nfs/dbraw/zinc/34/59/46/167345946.db2.gz YNTYEWWIAUAOIU-UHFFFAOYSA-N 0 0 180.203 2.530 50 0 AFAARN CCOC(=O)[C@@H](CC)c1ccccc1 393897 167348731 /nfs/dbraw/zinc/34/87/31/167348731.db2.gz CLLUFLLBRNCOLB-NSHDSACASA-N 0 0 192.258 2.743 50 0 in-vitro AFAARN CCOC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 119385 167353306 /nfs/dbraw/zinc/35/33/06/167353306.db2.gz VIMXTGUGWLAOFZ-ZJUUUORDSA-N 0 0 196.290 2.788 50 0 biogenic,in-vitro AFAARN CCOC(=O)[C@@H]1[C@@H]2C=CCCCC[C@@H]21 216344706 167353968 /nfs/dbraw/zinc/35/39/68/167353968.db2.gz KLGKNWAEEGYELT-OUAUKWLOSA-N 0 0 194.274 2.542 50 0 AFAARN CCOC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 119389 167354647 /nfs/dbraw/zinc/35/46/47/167354647.db2.gz VIMXTGUGWLAOFZ-UWVGGRQHSA-N 0 0 196.290 2.788 50 0 biogenic,in-vitro AFAARN CCOC(=O)[C@@H]1[C@@H]2C=CCCCC[C@H]21 105292989 167354771 /nfs/dbraw/zinc/35/47/71/167354771.db2.gz KLGKNWAEEGYELT-GMTAPVOTSA-N 0 0 194.274 2.542 50 0 AFAARN CCOC(=O)[C@@H]1[C@H]2CCCCCC[C@H]21 248240473 167356119 /nfs/dbraw/zinc/35/61/19/167356119.db2.gz BBJMEKIKLYMPDH-URLYPYJESA-N 0 0 196.290 2.766 50 0 AFAARN CCOC(=O)[C@@H]1[C@H]2CCC=CCC[C@H]21 101445784 167357602 /nfs/dbraw/zinc/35/76/02/167357602.db2.gz BAOUWGVQCUYLAA-URLYPYJESA-N 0 0 194.274 2.542 50 0 AFAARN CCOC(=O)[C@@H]1[C@H]2C=CCCCC[C@@H]12 17003944 167357773 /nfs/dbraw/zinc/35/77/73/167357773.db2.gz KLGKNWAEEGYELT-HBNTYKKESA-N 0 0 194.274 2.542 50 0 AFAARN CCOC(=O)[C@H](CC)c1ccccc1 393898 167358631 /nfs/dbraw/zinc/35/86/31/167358631.db2.gz CLLUFLLBRNCOLB-LLVKDONJSA-N 0 0 192.258 2.743 50 0 in-vitro AFAARN CCOC(=O)[C@H]1[C@H]2CCC=CCC[C@H]21 101445778 167363100 /nfs/dbraw/zinc/36/31/00/167363100.db2.gz BAOUWGVQCUYLAA-JGPRNRPPSA-N 0 0 194.274 2.542 50 0 AFAARN CCOC(=O)[C@H]1[C@H]2CCCCC=C[C@@H]21 33849093 167363342 /nfs/dbraw/zinc/36/33/42/167363342.db2.gz KLGKNWAEEGYELT-GARJFASQSA-N 0 0 194.274 2.542 50 0 AFAARN CCOC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 119386 167363983 /nfs/dbraw/zinc/36/39/83/167363983.db2.gz VIMXTGUGWLAOFZ-VHSXEESVSA-N 0 0 196.290 2.788 50 0 biogenic,in-vitro AFAARN CCOC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 119381 167364350 /nfs/dbraw/zinc/36/43/50/167364350.db2.gz VIMXTGUGWLAOFZ-NXEZZACHSA-N 0 0 196.290 2.788 50 0 biogenic,in-vitro AFAARN CCOC(=O)c1c(C)cc(F)cc1C 44200493 167365341 /nfs/dbraw/zinc/36/53/41/167365341.db2.gz IBVPOZMSDKBUMP-UHFFFAOYSA-N 0 0 196.221 2.619 50 0 AFAARN CCOC(=O)c1c(C)cc(C)cc1C 1758095 167367257 /nfs/dbraw/zinc/36/72/57/167367257.db2.gz ZXTXIZPSMQCYBN-UHFFFAOYSA-N 0 0 192.258 2.789 50 0 in-vitro AFAARN CCOC(=O)c1ccc(C)c(Cl)c1 21303572 167368140 /nfs/dbraw/zinc/36/81/40/167368140.db2.gz MZZBQMBOGLOAJU-UHFFFAOYSA-N 0 0 198.649 2.825 50 0 in-vitro AFAARN CCOC(=O)c1cc(Cl)ccc1C 21303505 167368776 /nfs/dbraw/zinc/36/87/76/167368776.db2.gz UQFYMEQTOWLWHW-UHFFFAOYSA-N 0 0 198.649 2.825 50 0 in-vitro AFAARN CCOC(=O)c1cc2ccccc2o1 2383957 167368992 /nfs/dbraw/zinc/36/89/92/167368992.db2.gz KAWQPOUWLVOHKU-UHFFFAOYSA-N 0 0 190.198 2.610 50 0 AFAARN CCOC(=O)c1cc(Cl)cs1 39202578 167369325 /nfs/dbraw/zinc/36/93/25/167369325.db2.gz PTNCQITXKARPTP-UHFFFAOYSA-N 0 0 190.651 2.578 50 0 in-vitro AFAARN CCOC(=O)c1cc(C)ccc1Cl 95916012 167369578 /nfs/dbraw/zinc/36/95/78/167369578.db2.gz PMODZEYGPFPRKO-UHFFFAOYSA-N 0 0 198.649 2.825 50 0 AFAARN CCOC(=O)c1ccc(C)cc1Cl 34301912 167370100 /nfs/dbraw/zinc/37/01/00/167370100.db2.gz SOAVDJBEPVQOMX-UHFFFAOYSA-N 0 0 198.649 2.825 50 0 AFAARN CCOC(=O)c1ccccc1Cl 403512 167370787 /nfs/dbraw/zinc/37/07/87/167370787.db2.gz RETLCWPMLJPOTP-UHFFFAOYSA-N 0 0 184.622 2.517 50 0 in-vitro AFAARN CCOC(=O)c1ccc(Cl)s1 157090 167371299 /nfs/dbraw/zinc/37/12/99/167371299.db2.gz BMOKMXXTOZFEIZ-UHFFFAOYSA-N 0 0 190.651 2.578 50 0 in-vitro AFAARN CCOC(=O)c1cccc(Cl)c1 1694398 167371497 /nfs/dbraw/zinc/37/14/97/167371497.db2.gz LVFRSNCBCHABAM-UHFFFAOYSA-N 0 0 184.622 2.517 50 0 in-vitro AFAARN CCOC(=O)c1cccc(C)c1Cl 95916013 167371624 /nfs/dbraw/zinc/37/16/24/167371624.db2.gz MJPALPLZFRWQEN-UHFFFAOYSA-N 0 0 198.649 2.825 50 0 AFAARN CCOC(=O)c1ccc(SC)cc1 34278803 167371929 /nfs/dbraw/zinc/37/19/29/167371929.db2.gz URNLGRVTEGNSHT-UHFFFAOYSA-N 0 0 196.271 2.585 50 0 AFAARN CCOC(=O)c1ccc(Cl)cc1 397929 167372771 /nfs/dbraw/zinc/37/27/71/167372771.db2.gz RWBYCMPOFNRISR-UHFFFAOYSA-N 0 0 184.622 2.517 50 0 AFAARN CCOC(=O)c1ccc(Cl)cc1C 33966296 167372790 /nfs/dbraw/zinc/37/27/90/167372790.db2.gz NLTONRXIPNPAGV-UHFFFAOYSA-N 0 0 198.649 2.825 50 0 AFAARN CCOC(=O)c1coc2ccccc12 44676054 167373641 /nfs/dbraw/zinc/37/36/41/167373641.db2.gz JNLHHFVLQDYFFB-UHFFFAOYSA-N 0 0 190.198 2.610 50 0 AFAARN CCOC(=O)c1csc(C)c1C 2769579 167376087 /nfs/dbraw/zinc/37/60/87/167376087.db2.gz WZFOUUFLVOFLGH-UHFFFAOYSA-N 0 0 184.260 2.542 50 0 AFAARN CCOC(=S)SC(C)(C)C 392724 167377809 /nfs/dbraw/zinc/37/78/09/167377809.db2.gz JXKVUPGRPRPKIO-UHFFFAOYSA-N 0 0 178.322 2.840 50 0 AFAARN CCOC(=O)c1sccc1Cl 39366507 167378226 /nfs/dbraw/zinc/37/82/26/167378226.db2.gz BLQUEYLSBBYPKM-UHFFFAOYSA-N 0 0 190.651 2.578 50 0 in-vitro AFAARN CCOC(Cc1ccccc1)OCC 1570892 167379261 /nfs/dbraw/zinc/37/92/61/167379261.db2.gz FYERTDTXGGOMGT-UHFFFAOYSA-N 0 0 194.274 2.628 50 0 endogenous,in-man AFAARN CCOC(OCC)c1ccccc1 1555411 167379490 /nfs/dbraw/zinc/37/94/90/167379490.db2.gz MAQMEXSLUSZDQM-UHFFFAOYSA-N 0 0 180.247 2.758 50 0 AFAARN CCOC(OCC)c1ccsc1 2244221 167379614 /nfs/dbraw/zinc/37/96/14/167379614.db2.gz VHXDNUQYRTTWTH-UHFFFAOYSA-N 0 0 186.276 2.820 50 0 AFAARN CCOC(OCC)c1cccs1 30677988 167379663 /nfs/dbraw/zinc/37/96/63/167379663.db2.gz XAGPTGMAMGKKTF-UHFFFAOYSA-N 0 0 186.276 2.820 50 0 in-vitro AFAARN CCOC(OCC)[C@H]1CC=CCC1 392630 167379869 /nfs/dbraw/zinc/37/98/69/167379869.db2.gz FQTUPNIDBICDHE-JTQLQIEISA-N 0 0 184.279 2.742 50 0 AFAARN CCOC(F)(F)[C@H](F)C(F)(F)F 2560094 167380035 /nfs/dbraw/zinc/38/00/35/167380035.db2.gz DMECHFLLAQSVAD-GSVOUGTGSA-N 0 0 196.090 2.516 50 0 in-vitro AFAARN CCOC(OCC)[C@@H]1CC=CCC1 4567054 167380959 /nfs/dbraw/zinc/38/09/59/167380959.db2.gz FQTUPNIDBICDHE-SNVBAGLBSA-N 0 0 184.279 2.742 50 0 AFAARN CCOC(F)(F)[C@@H](F)C(F)(F)F 4266049 167381229 /nfs/dbraw/zinc/38/12/29/167381229.db2.gz DMECHFLLAQSVAD-VKHMYHEASA-N 0 0 196.090 2.516 50 0 in-vitro AFAARN CCOC1(OCC)CCCCC1 1995240 167381245 /nfs/dbraw/zinc/38/12/45/167381245.db2.gz MWUDABUKTZAZCX-UHFFFAOYSA-N 0 0 172.268 2.720 50 0 AFAARN CCOCCCCCCCCCO 95080428 167385441 /nfs/dbraw/zinc/38/54/41/167385441.db2.gz DLRBFMWQJUZVBA-UHFFFAOYSA-N 0 0 188.311 2.746 50 0 in-vitro AFAARN CCOCCNc1cccc(C)c1C 4728653 167391704 /nfs/dbraw/zinc/39/17/04/167391704.db2.gz VKOIHKVEKACENC-UHFFFAOYSA-N 0 0 193.290 2.752 50 0 AFAARN CCOCCNc1ccccc1Cl 2311821 167391739 /nfs/dbraw/zinc/39/17/39/167391739.db2.gz TZUNMIOFAYTLJH-UHFFFAOYSA-N 0 0 199.681 2.788 50 0 AFAARN CCOCCNc1ccc(Cl)cc1 35098001 167391975 /nfs/dbraw/zinc/39/19/75/167391975.db2.gz XEVKJXJSSYZHAB-UHFFFAOYSA-N 0 0 199.681 2.788 50 0 AFAARN CCOCCNc1c(C)cccc1C 2292345 167392670 /nfs/dbraw/zinc/39/26/70/167392670.db2.gz ATTALTWHPRXPEA-UHFFFAOYSA-N 0 0 193.290 2.752 50 0 AFAARN CCOCCSCc1ccccc1 95147716 167394204 /nfs/dbraw/zinc/39/42/04/167394204.db2.gz PJQLIAQLBWBEEJ-UHFFFAOYSA-N 0 0 196.315 2.956 50 0 AFAARN CCOP(=O)(CSC)OCC 2146730 167398487 /nfs/dbraw/zinc/39/84/87/167398487.db2.gz RAABCCZMKIIGJW-UHFFFAOYSA-N 0 0 198.224 2.573 50 0 in-vitro AFAARN CCOCc1ccc(COCC)cc1 2166444 167398561 /nfs/dbraw/zinc/39/85/61/167398561.db2.gz FYFNKGINBOBCKR-UHFFFAOYSA-N 0 0 194.274 2.760 50 0 AFAARN CCOCc1ccc(Cl)cc1 1621113 167398902 /nfs/dbraw/zinc/39/89/02/167398902.db2.gz ZZYBRVLJUZWKFG-UHFFFAOYSA-N 0 0 170.639 2.877 50 0 AFAARN CCOCc1cccc(Cl)c1 95495759 167399591 /nfs/dbraw/zinc/39/95/91/167399591.db2.gz VGIVTNAZPRDSGW-UHFFFAOYSA-N 0 0 170.639 2.877 50 0 in-vitro AFAARN CCOP(OCC)c1ccccc1 388298 167399915 /nfs/dbraw/zinc/39/99/15/167399915.db2.gz RVDJLKVICMLVJQ-UHFFFAOYSA-N 0 0 198.202 2.697 50 0 AFAARN CCO[C@@](F)(C(F)F)C(F)(F)F 71617244 167403570 /nfs/dbraw/zinc/40/35/70/167403570.db2.gz VXHQEVWYYPYALS-BYPYZUCNSA-N 0 0 196.090 2.516 50 0 AFAARN CCO[C@]1(C)CCc2ccccc2O1 44124872 167408895 /nfs/dbraw/zinc/40/88/95/167408895.db2.gz KUIRKYCPFRKRMN-LBPRGKRZSA-N 0 0 192.258 2.764 50 0 AFAARN CCOc1c(Cl)cc(C)cc1C=O 42784144 167411789 /nfs/dbraw/zinc/41/17/89/167411789.db2.gz QITQISYXOQVJPA-UHFFFAOYSA-N 0 0 198.649 2.860 50 0 AFAARN CCOc1c(C)cccc1C 5863011 167412540 /nfs/dbraw/zinc/41/25/40/167412540.db2.gz HCEKYXXNVJXAIF-UHFFFAOYSA-N 0 0 150.221 2.702 50 0 AFAARN CCOc1cc(Cl)ccc1OC 163235216 167415000 /nfs/dbraw/zinc/41/50/00/167415000.db2.gz IENPLVKEOMKAQZ-UHFFFAOYSA-N 0 0 186.638 2.747 50 0 AFAARN CCOc1ccc(Cl)c(F)c1 2567847 167416369 /nfs/dbraw/zinc/41/63/69/167416369.db2.gz BBOPKBHSDDSVFS-UHFFFAOYSA-N 0 0 174.602 2.878 50 0 AFAARN CCOc1ccc(Cl)nc1Cl 90413233 167416427 /nfs/dbraw/zinc/41/64/27/167416427.db2.gz WGULPAIELXHVIG-UHFFFAOYSA-N 0 0 192.045 2.787 50 0 AFAARN CCOc1ccc(C(C)=O)cc1Cl 20134175 167416746 /nfs/dbraw/zinc/41/67/46/167416746.db2.gz MWQVRYBEWMUXQQ-UHFFFAOYSA-N 0 0 198.649 2.941 50 0 AFAARN CCOc1ccc(N)c2ccccc12 71256754 167418747 /nfs/dbraw/zinc/41/87/47/167418747.db2.gz ROBRCCACMYYVQN-UHFFFAOYSA-N 0 0 187.242 2.821 50 0 AFAARN CCOc1ccc(O)c(F)c1Cl 166987417 167420129 /nfs/dbraw/zinc/42/01/29/167420129.db2.gz YDIHJQNEKNJKCP-UHFFFAOYSA-N 0 0 190.601 2.583 50 0 AFAARN CCOc1ccc(OCC)c(C)c1 2548273 167421059 /nfs/dbraw/zinc/42/10/59/167421059.db2.gz YIFVHORAWWWSQT-UHFFFAOYSA-N 0 0 180.247 2.792 50 0 AFAARN CCOc1ccc2c(c1)CCCC2=O 24627729 167421242 /nfs/dbraw/zinc/42/12/42/167421242.db2.gz JCGKSZILDAVDQJ-UHFFFAOYSA-N 0 0 190.242 2.604 50 0 AFAARN CCOc1ccc2ccccc2n1 5139924 167421248 /nfs/dbraw/zinc/42/12/48/167421248.db2.gz AZJQQNWSSLCLJN-UHFFFAOYSA-N 0 0 173.215 2.634 50 0 AFAARN CCOc1ccc2cc(O)ccc2c1 39119948 167422045 /nfs/dbraw/zinc/42/20/45/167422045.db2.gz WIIBBUOXRNBMDS-UHFFFAOYSA-N 0 0 188.226 2.944 50 0 AFAARN CCOc1cccc(CC)c1 39251087 167423581 /nfs/dbraw/zinc/42/35/81/167423581.db2.gz YYVPGRKKLXODNX-UHFFFAOYSA-N 0 0 150.221 2.648 50 0 AFAARN CCOc1cnc(-c2ccccc2)o1 1404517 167428123 /nfs/dbraw/zinc/42/81/23/167428123.db2.gz RKLBGWCFWWLAOJ-UHFFFAOYSA-N 0 0 189.214 2.740 50 0 AFAARN CCOc1ncccc1OCC(C)C 65337168 167429336 /nfs/dbraw/zinc/42/93/36/167429336.db2.gz WKVWKAGCEWRRCL-UHFFFAOYSA-N 0 0 195.262 2.515 50 0 in-vitro AFAARN CCP(CC)c1ccccc1 1606010 167431535 /nfs/dbraw/zinc/43/15/35/167431535.db2.gz LVTCZSBUROAWTE-UHFFFAOYSA-N 0 0 166.204 2.834 50 0 in-vitro AFAARN CCSCc1ccccc1 1609573 167436516 /nfs/dbraw/zinc/43/65/16/167436516.db2.gz NTAIOEZEVLVLLW-UHFFFAOYSA-N 0 0 152.262 2.940 50 0 AFAARN CCSc1ccc(C)cn1 144542448 167438793 /nfs/dbraw/zinc/43/87/93/167438793.db2.gz NRFPJWYVEQKRLF-UHFFFAOYSA-N 0 0 153.250 2.502 50 0 AFAARN CCSc1ncnc2ccccc12 4268502 167439653 /nfs/dbraw/zinc/43/96/53/167439653.db2.gz GFUSGBLJZCMGEU-UHFFFAOYSA-N 0 0 190.271 2.742 50 0 AFAARN CCSc1nc2ccc(N)cc2o1 19094317 167439786 /nfs/dbraw/zinc/43/97/86/167439786.db2.gz OJWYWNNMSWKNLD-UHFFFAOYSA-N 0 0 194.259 2.522 50 0 in-vitro AFAARN CCSc1nc(C)cc(Cl)n1 393602 167439863 /nfs/dbraw/zinc/43/98/63/167439863.db2.gz MBCOOEDCZBVFEL-UHFFFAOYSA-N 0 0 188.683 2.550 50 0 in-vitro AFAARN CCSc1ncccc1C 196906324 167440753 /nfs/dbraw/zinc/44/07/53/167440753.db2.gz JWJGLYHUCXIPIZ-UHFFFAOYSA-N 0 0 153.250 2.502 50 0 AFAARN CCSc1ccnc(Cl)c1 71790736 167440833 /nfs/dbraw/zinc/44/08/33/167440833.db2.gz AIUVTUGAHRYKMX-UHFFFAOYSA-N 0 0 173.668 2.847 50 0 in-vitro AFAARN CCSc1ccccc1 1674079 167441122 /nfs/dbraw/zinc/44/11/22/167441122.db2.gz AEHWKBXBXYNPCX-UHFFFAOYSA-N 0 0 138.235 2.799 50 0 in-vitro AFAARN CCSc1nc2cc(C)ccc2[nH]1 13284625 167441396 /nfs/dbraw/zinc/44/13/96/167441396.db2.gz DFRHBUFOZJREHX-UHFFFAOYSA-N 0 0 192.287 2.983 50 0 AFAARN CCSc1cccc(OC)c1 32302074 167441560 /nfs/dbraw/zinc/44/15/60/167441560.db2.gz BEPBPCRLISEYKM-UHFFFAOYSA-N 0 0 168.261 2.807 50 0 AFAARN CC[C@@H](C)CCCC(C)(C)O 2324820 167450434 /nfs/dbraw/zinc/45/04/34/167450434.db2.gz WRFXXJKURVTLSY-SECBINFHSA-N 0 0 158.285 2.974 50 0 biogenic AFAARN CC[C@@H](C)CC[C@](C)(O)CC 1687047 167451101 /nfs/dbraw/zinc/45/11/01/167451101.db2.gz NPHCXUPGMINOPP-NXEZZACHSA-N 0 0 158.285 2.974 50 0 AFAARN CC[C@@H](C)C(C)(O)[C@H](C)CC 2166521 167452235 /nfs/dbraw/zinc/45/22/35/167452235.db2.gz HTUFXQFRZKIOBH-RKDXNWHRSA-N 0 0 158.285 2.830 50 0 AFAARN CC[C@@H](C)NC(=O)c1ccccc1C 395812 167473128 /nfs/dbraw/zinc/47/31/28/167473128.db2.gz JWFUNROPKOHIKJ-SNVBAGLBSA-N 0 0 191.274 2.523 50 0 AFAARN CC[C@@H](C)Nc1cccc(Cl)n1 42783878 167478140 /nfs/dbraw/zinc/47/81/40/167478140.db2.gz CLYXFGBWTVTEKK-SSDOTTSWSA-N 0 0 184.670 2.945 50 0 AFAARN CC[C@@H](C)Nc1ccccc1OC 19772173 167478313 /nfs/dbraw/zinc/47/83/13/167478313.db2.gz IRVVMONEHZRXFI-SECBINFHSA-N 0 0 179.263 2.906 50 0 AFAARN CC[C@@H](C)OC(C)(C)C 2010402 167479017 /nfs/dbraw/zinc/47/90/17/167479017.db2.gz WMZNUJPPIPVIOD-SSDOTTSWSA-N 0 0 130.231 2.600 50 0 in-vitro AFAARN CC[C@@H](C)[C@@H]1N=C(C)[C@H](C)S1 29786595 167487495 /nfs/dbraw/zinc/48/74/95/167487495.db2.gz FLBOQJFNAYJWIA-BWVDBABLSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN CC[C@@H](C)c1cnc(C)c(C)n1 32152456 167496373 /nfs/dbraw/zinc/49/63/73/167496373.db2.gz ZTPIKPFNCVSISS-SSDOTTSWSA-N 0 0 164.252 2.607 50 0 AFAARN CC[C@@H](C)c1ccc(N)cc1 2539326 167496477 /nfs/dbraw/zinc/49/64/77/167496477.db2.gz NVVVQTNTLIAISI-MRVPVSSYSA-N 0 0 149.237 2.782 50 0 AFAARN CC[C@@H](C)[C@H]1CCCCC1=O 1577442 167496790 /nfs/dbraw/zinc/49/67/90/167496790.db2.gz RQXTZKGDMNIWJF-RKDXNWHRSA-N 0 0 154.253 2.792 50 0 endogenous,in-man AFAARN CC[C@@H](C)[C@H]1N=C(C)[C@H](C)S1 29786589 167497300 /nfs/dbraw/zinc/49/73/00/167497300.db2.gz FLBOQJFNAYJWIA-YEPSODPASA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN CC[C@@H](C)c1ccc(O)c(C=O)c1 2578128 167497328 /nfs/dbraw/zinc/49/73/28/167497328.db2.gz KKECZRYVNIFRRC-MRVPVSSYSA-N 0 0 178.231 2.718 50 0 AFAARN CC[C@@H](C)c1ccccc1N 4520944 167497668 /nfs/dbraw/zinc/49/76/68/167497668.db2.gz XAGPXEVNCJHXCL-MRVPVSSYSA-N 0 0 149.237 2.782 50 0 AFAARN CCNc1ccc(OC)c(Cl)c1 19903588 167311232 /nfs/dbraw/zinc/31/12/32/167311232.db2.gz ZXKNAFBMQYJNPM-UHFFFAOYSA-N 0 0 185.654 2.780 50 0 AFAARN CCNc1cccc(C)c1C 2166885 167311267 /nfs/dbraw/zinc/31/12/67/167311267.db2.gz IILPUHXLVPEPAV-UHFFFAOYSA-N 0 0 149.237 2.735 50 0 in-vitro AFAARN CCNc1ccc(F)c(F)c1F 19907714 167311375 /nfs/dbraw/zinc/31/13/75/167311375.db2.gz JQXJDOZCQCWFLH-UHFFFAOYSA-N 0 0 175.153 2.536 50 0 AFAARN CC[C@@H](O)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4658969 167539411 /nfs/dbraw/zinc/53/94/11/167539411.db2.gz KRNBCGJRVQDZBV-LMLFDSFASA-N 0 0 182.307 2.830 50 0 AFAARN CC[C@@H](O)[C@@H](C)c1ccccc1 3137124 167540175 /nfs/dbraw/zinc/54/01/75/167540175.db2.gz ZAVUCMNPDULTMU-GXSJLCMTSA-N 0 0 164.248 2.561 50 0 AFAARN CC[C@@H](O)[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4658967 167541070 /nfs/dbraw/zinc/54/10/70/167541070.db2.gz KRNBCGJRVQDZBV-YTWAJWBKSA-N 0 0 182.307 2.830 50 0 AFAARN CC[C@@H]1CC[C@@H](C)C1 1699415 167554926 /nfs/dbraw/zinc/55/49/26/167554926.db2.gz PQXAPVOKLYINEI-HTQZYQBOSA-N 0 0 112.216 2.833 50 0 AFAARN CC[C@@H]1CCc2ccccc2N1 34266422 167556793 /nfs/dbraw/zinc/55/67/93/167556793.db2.gz KBEJREJHQMPXJD-SNVBAGLBSA-N 0 0 161.248 2.823 50 0 in-vitro AFAARN CC[C@@H]1CC[C@H](C)C1 1699417 167557709 /nfs/dbraw/zinc/55/77/09/167557709.db2.gz PQXAPVOKLYINEI-JGVFFNPUSA-N 0 0 112.216 2.833 50 0 AFAARN CC[C@@H]1CNc2cc(C)ccc2O1 19769960 167562761 /nfs/dbraw/zinc/56/27/61/167562761.db2.gz PDPZENUKJADJEN-SECBINFHSA-N 0 0 177.247 2.578 50 0 AFAARN CC[C@@H]1Sc2ccccc2NC1=O 259786 167572352 /nfs/dbraw/zinc/57/23/52/167572352.db2.gz LOQBNBMYVUDPHC-QMMMGPOBSA-N 0 0 193.271 2.509 50 0 AFAARN CC[C@@](C)(C(=O)OC)c1ccccc1 390808 167572828 /nfs/dbraw/zinc/57/28/28/167572828.db2.gz POYRKQFTRHJTMW-GFCCVEGCSA-N 0 0 192.258 2.527 50 0 AFAARN CC[C@@](C)(OC(C)=O)c1ccccc1 4824232 167578759 /nfs/dbraw/zinc/57/87/59/167578759.db2.gz WNOLPMNYGYFRHP-GFCCVEGCSA-N 0 0 192.258 2.875 50 0 AFAARN CC[C@@](C)(O)c1ccc(Cl)cc1 37652472 167579625 /nfs/dbraw/zinc/57/96/25/167579625.db2.gz IACNUIYMPFGNAN-SNVBAGLBSA-N 0 0 184.666 2.958 50 0 in-vitro AFAARN CC[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100247929 167583743 /nfs/dbraw/zinc/58/37/43/167583743.db2.gz LJFGNNHKXSJWFF-CDECOKDKSA-N 0 0 180.291 2.728 50 0 AFAARN CC[C@H](C)C(=O)N(C)c1ccccc1 3101951 167593130 /nfs/dbraw/zinc/59/31/30/167593130.db2.gz LNODIGSABOGNBQ-JTQLQIEISA-N 0 0 191.274 2.696 50 0 AFAARN CC[C@H](C)C(=O)N1CCCC[C@H]1CC 5663968 167594313 /nfs/dbraw/zinc/59/43/13/167594313.db2.gz LWPPVVLUTFDKBF-WDEREUQCSA-N 0 0 197.322 2.824 50 0 AFAARN CC[C@H](C)C(=O)N(C)C1CCCCC1 58430759 167594665 /nfs/dbraw/zinc/59/46/65/167594665.db2.gz HZBIBTFINCACFH-JTQLQIEISA-N 0 0 197.322 2.824 50 0 AFAARN CC[C@H](C)C(=O)Nc1cccc(C)c1 365293 167596844 /nfs/dbraw/zinc/59/68/44/167596844.db2.gz QMWGGFMTSNBGJI-JTQLQIEISA-N 0 0 191.274 2.980 50 0 AFAARN CC[C@H](C)C(=O)Nc1ccc(F)cc1 365371 167597541 /nfs/dbraw/zinc/59/75/41/167597541.db2.gz AWRKHMDZPRHWDN-QMMMGPOBSA-N 0 0 195.237 2.810 50 0 AFAARN CC[C@H](C)C(C)C 2034726 167597550 /nfs/dbraw/zinc/59/75/50/167597550.db2.gz WGECXQBGLLYSFP-ZETCQYMHSA-N 0 0 100.205 2.689 50 0 AFAARN CC[C@H](C)C(=O)c1ccccc1OC 82561347 167597682 /nfs/dbraw/zinc/59/76/82/167597682.db2.gz WJHUYMISWHPUSX-VIFPVBQESA-N 0 0 192.258 2.924 50 0 AFAARN CC[C@H](C)CCOC(=O)C(C)C 33607757 167599823 /nfs/dbraw/zinc/59/98/23/167599823.db2.gz LZNMQJJPLLZBLG-VIFPVBQESA-N 0 0 172.268 2.622 50 0 AFAARN CC[C@H](C)CC[C@](C)(O)CC 1687048 167600413 /nfs/dbraw/zinc/60/04/13/167600413.db2.gz NPHCXUPGMINOPP-VHSXEESVSA-N 0 0 158.285 2.974 50 0 AFAARN CC[C@H](C)COc1ccc(C=O)cc1 39235410 167601222 /nfs/dbraw/zinc/60/12/22/167601222.db2.gz MAZFCUGZMFDVGD-JTQLQIEISA-N 0 0 192.258 2.924 50 0 AFAARN CC[C@H](C)C[C@](C)(O)CC 5225470 167603833 /nfs/dbraw/zinc/60/38/33/167603833.db2.gz NOSOEGQGQOMHBF-DTWKUNHWSA-N 0 0 144.258 2.584 50 0 AFAARN CC[C@H](C)NC(=O)c1sccc1C 33018992 167612679 /nfs/dbraw/zinc/61/26/79/167612679.db2.gz MRUVMMYKUZUTFV-QMMMGPOBSA-N 0 0 197.303 2.585 50 0 AFAARN CC[C@H](C)NC(=O)Nc1ccccc1 409031 167613543 /nfs/dbraw/zinc/61/35/43/167613543.db2.gz VFOWJQYAABAIKF-VIFPVBQESA-N 0 0 192.262 2.607 50 0 AFAARN CC[C@H](C)Nc1ccccc1 2036624 167621941 /nfs/dbraw/zinc/62/19/41/167621941.db2.gz LAMTXWQPHWUMLX-VIFPVBQESA-N 0 0 149.237 2.897 50 0 in-vitro AFAARN CC[C@H](C)OC(C)(C)C 2010403 167622138 /nfs/dbraw/zinc/62/21/38/167622138.db2.gz WMZNUJPPIPVIOD-ZETCQYMHSA-N 0 0 130.231 2.600 50 0 in-vitro AFAARN CC[C@H](C)Oc1cccc(C)c1N 35283500 167623453 /nfs/dbraw/zinc/62/34/53/167623453.db2.gz FNIGSKWZFOQPLL-VIFPVBQESA-N 0 0 179.263 2.755 50 0 AFAARN CC[C@H](C)O[C@H](C)CC 2029766 167623476 /nfs/dbraw/zinc/62/34/76/167623476.db2.gz HHBZZTKMMLDNDN-OCAPTIKFSA-N 0 0 130.231 2.600 50 0 AFAARN CC[C@H](C)Oc1ccc(C=O)cc1 5656393 167624251 /nfs/dbraw/zinc/62/42/51/167624251.db2.gz XQCGUGAYXITWSF-VIFPVBQESA-N 0 0 178.231 2.676 50 0 AFAARN CC[C@H](C)Oc1ccccc1C=O 5656408 167624396 /nfs/dbraw/zinc/62/43/96/167624396.db2.gz NHIGQSREBZKSAJ-VIFPVBQESA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CC[C@H](C)[C@@H](CO)c1ccccc1 1648970 167626075 /nfs/dbraw/zinc/62/60/75/167626075.db2.gz BPCBJIKKAINGQY-CMPLNLGQSA-N 0 0 178.275 2.809 50 0 AFAARN CC[C@H](C)[C@@H]1CCCCC1=O 1577445 167629035 /nfs/dbraw/zinc/62/90/35/167629035.db2.gz RQXTZKGDMNIWJF-IUCAKERBSA-N 0 0 154.253 2.792 50 0 endogenous,in-man AFAARN CC[C@H](C)[C@@H]1N=C(C)[C@H](C)S1 29786597 167629658 /nfs/dbraw/zinc/62/96/58/167629658.db2.gz FLBOQJFNAYJWIA-CNUIFLNQSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN CC[C@H](C)c1csc(NC)n1 57218626 167633120 /nfs/dbraw/zinc/63/31/20/167633120.db2.gz ALTAXXCEOOIOEX-LURJTMIESA-N 0 0 170.281 2.698 50 0 in-vitro AFAARN CC[C@H](C)c1ccc(OCCO)cc1 1591827 167633179 /nfs/dbraw/zinc/63/31/79/167633179.db2.gz XMPKZDNQLSEWRU-JTQLQIEISA-N 0 0 194.274 2.571 50 0 AFAARN CC[C@H](C)c1ccccn1 13209137 167633618 /nfs/dbraw/zinc/63/36/18/167633618.db2.gz YRVJJJKVAKFOJV-QMMMGPOBSA-N 0 0 135.210 2.595 50 0 AFAARN CC[C@H](C)n1cc(Cl)c(C)n1 47474205 167637504 /nfs/dbraw/zinc/63/75/04/167637504.db2.gz ZPDISLLVWJCCPD-LURJTMIESA-N 0 0 172.659 2.816 50 0 AFAARN CC[C@H](NC(C)=O)c1ccc(C)cc1 33359600 167662484 /nfs/dbraw/zinc/66/24/84/167662484.db2.gz XQJVAUNDHGSKJS-LBPRGKRZSA-N 0 0 191.274 2.582 50 0 AFAARN CC[C@H](O)c1ccc(F)c(C)c1 32006493 167669709 /nfs/dbraw/zinc/66/97/09/167669709.db2.gz DGBHNVFEOLPHQH-JTQLQIEISA-N 0 0 168.211 2.578 50 0 AFAARN CC[C@H](O)c1cccc(F)c1C 95729382 167669810 /nfs/dbraw/zinc/66/98/10/167669810.db2.gz AAVAMMGNKYZHOG-JTQLQIEISA-N 0 0 168.211 2.578 50 0 in-vitro AFAARN CC[C@H](O)[C@@H](CC)c1ccccc1 1670072 167670378 /nfs/dbraw/zinc/67/03/78/167670378.db2.gz ULPQLWRDYRDMRS-RYUDHWBXSA-N 0 0 178.275 2.951 50 0 AFAARN CC[C@H](O)c1ccc(C)c(F)c1 37465463 167670467 /nfs/dbraw/zinc/67/04/67/167670467.db2.gz ZZCGKYXNTIQVJM-JTQLQIEISA-N 0 0 168.211 2.578 50 0 AFAARN CC[C@H]1CCCCCC1=O 4683345 167675697 /nfs/dbraw/zinc/67/56/97/167675697.db2.gz NAFAJFUPGSGMJP-QMMMGPOBSA-N 0 0 140.226 2.546 50 0 AFAARN CC[C@H]1CCCC[C@@]1(O)CC 1691022 167677416 /nfs/dbraw/zinc/67/74/16/167677416.db2.gz FHPIIUUMMWHNFC-UWVGGRQHSA-N 0 0 156.269 2.728 50 0 AFAARN CC[C@H]1CC[C@@H](C)C1 1699414 167688562 /nfs/dbraw/zinc/68/85/62/167688562.db2.gz PQXAPVOKLYINEI-SFYZADRCSA-N 0 0 112.216 2.833 50 0 AFAARN CC[C@H]1CCc2ccccc2N1 34266423 167688899 /nfs/dbraw/zinc/68/88/99/167688899.db2.gz KBEJREJHQMPXJD-JTQLQIEISA-N 0 0 161.248 2.823 50 0 in-vitro AFAARN CC[C@H]1CNc2cc(Cl)ccc2O1 19769969 167695349 /nfs/dbraw/zinc/69/53/49/167695349.db2.gz QHMWWRCUIVCEAV-QMMMGPOBSA-N 0 0 197.665 2.923 50 0 AFAARN CCc1c(C=O)[nH]c2ccc(C)cc12 34925321 167720299 /nfs/dbraw/zinc/72/02/99/167720299.db2.gz AIBPAVCYCYEQQN-UHFFFAOYSA-N 0 0 187.242 2.851 50 0 AFAARN CCc1cc(CC)c(N)c(CC)c1 19093698 167724644 /nfs/dbraw/zinc/72/46/44/167724644.db2.gz QJWHZMGVPAUALF-UHFFFAOYSA-N 0 0 177.291 2.956 50 0 AFAARN CCc1ccc(-n2cccc2C=O)cc1 2582738 167732354 /nfs/dbraw/zinc/73/23/54/167732354.db2.gz YOPKNOWVIZVJRR-UHFFFAOYSA-N 0 0 199.253 2.852 50 0 in-vitro AFAARN CCc1ccc([C@@H]2CCOC2)cc1 72194215 167742490 /nfs/dbraw/zinc/74/24/90/167742490.db2.gz RDMIJKBOGKZXDL-GFCCVEGCSA-N 0 0 176.259 2.753 50 0 AFAARN CCc1ccc2c(C=O)c[nH]c2c1 35635695 167744728 /nfs/dbraw/zinc/74/47/28/167744728.db2.gz GXBTVKIZVNYDEH-UHFFFAOYSA-N 0 0 173.215 2.543 50 0 AFAARN CCc1ccc([C@H]2CCOC2)cc1 72194216 167745071 /nfs/dbraw/zinc/74/50/71/167745071.db2.gz RDMIJKBOGKZXDL-LBPRGKRZSA-N 0 0 176.259 2.753 50 0 AFAARN CCc1cccc(NC(=O)C2CC2)c1 6125409 167749382 /nfs/dbraw/zinc/74/93/82/167749382.db2.gz WHQKXJCIDDKAOZ-UHFFFAOYSA-N 0 0 189.258 2.598 50 0 AFAARN CCc1cccc(Cl)c1 1690565 167749717 /nfs/dbraw/zinc/74/97/17/167749717.db2.gz LOXUEGMPESDGBQ-UHFFFAOYSA-N 0 0 140.613 2.902 50 0 in-vitro AFAARN CCc1cccc(CC)c1NC(C)=O 173167 167750514 /nfs/dbraw/zinc/75/05/14/167750514.db2.gz SNPZDXACCGIJNK-UHFFFAOYSA-N 0 0 191.274 2.770 50 0 endogenous,in-man AFAARN CCc1cccc(CC)c1NC 34589281 167750518 /nfs/dbraw/zinc/75/05/18/167750518.db2.gz QVNJPMLNHZDCFW-UHFFFAOYSA-N 0 0 163.264 2.853 50 0 in-vitro AFAARN CCc1cccc(CC)c1O 2004532 167751231 /nfs/dbraw/zinc/75/12/31/167751231.db2.gz METWAQRCMRWDAW-UHFFFAOYSA-N 0 0 150.221 2.517 50 0 in-vitro AFAARN CCc1ccccc1NC(=O)C(C)C 29803 167752924 /nfs/dbraw/zinc/75/29/24/167752924.db2.gz JVFJPLVKFRDSMH-UHFFFAOYSA-N 0 0 191.274 2.844 50 0 AFAARN CCc1ccccc1Cl 1698677 167753795 /nfs/dbraw/zinc/75/37/95/167753795.db2.gz CVGAWKYSRYXQOI-UHFFFAOYSA-N 0 0 140.613 2.902 50 0 in-vitro AFAARN CCc1ccccc1-n1ccc(C=O)c1 2545048 167753851 /nfs/dbraw/zinc/75/38/51/167753851.db2.gz NBZSCFBPRHHGMH-UHFFFAOYSA-N 0 0 199.253 2.852 50 0 AFAARN CCc1nc(N)sc1C(C)(C)C 216062831 167771059 /nfs/dbraw/zinc/77/10/59/167771059.db2.gz YQVGIHCBFADLRM-UHFFFAOYSA-N 0 0 184.308 2.585 50 0 AFAARN CCc1nc2ccccc2nc1Cl 2510215 167776141 /nfs/dbraw/zinc/77/61/41/167776141.db2.gz MTHNWHRBVIADBZ-UHFFFAOYSA-N 0 0 192.649 2.846 50 0 AFAARN CCc1nc2ccccc2n1C1CC1 95883540 167776938 /nfs/dbraw/zinc/77/69/38/167776938.db2.gz MAWZHJVHCANLKN-UHFFFAOYSA-N 0 0 186.258 2.934 50 0 in-vitro AFAARN CCn1c(=N)sc2cc(C)ccc21 196367888 167793817 /nfs/dbraw/zinc/79/38/17/167793817.db2.gz ANFZLIZLRYWAJH-UHFFFAOYSA-N 0 0 192.287 2.511 50 0 AFAARN CCn1c(=S)n(C)c2ccccc21 408657 167794748 /nfs/dbraw/zinc/79/47/48/167794748.db2.gz BLNDCZVBFRVGCN-UHFFFAOYSA-N 0 0 192.287 2.729 50 0 AFAARN CCn1c(C)cc2ccccc21 2382623 167795830 /nfs/dbraw/zinc/79/58/30/167795830.db2.gz XMOWAIVXKJWQBJ-UHFFFAOYSA-N 0 0 159.232 2.970 50 0 in-vitro AFAARN CCn1cc(N[C@H]2CCC[C@@H]2C)cn1 83390279 167802415 /nfs/dbraw/zinc/80/24/15/167802415.db2.gz KKOUZSFDLKOJCK-ONGXEEELSA-N 0 0 193.294 2.504 50 0 AFAARN CN(C)c1ccc(-c2ccccn2)cc1 15441441 167854218 /nfs/dbraw/zinc/85/42/18/167854218.db2.gz QTBGSBRUWVUWCS-UHFFFAOYSA-N 0 0 198.269 2.815 50 0 AFAARN CN(C)c1ccc2ccccc2c1 1841228 167857497 /nfs/dbraw/zinc/85/74/97/167857497.db2.gz IKZPRXHVTFNIEK-UHFFFAOYSA-N 0 0 171.243 2.906 50 0 in-vitro AFAARN CN1COc2ccc3ccccc3c2C1 55095233 167940657 /nfs/dbraw/zinc/94/06/57/167940657.db2.gz MYKQUUUIXIFUMT-UHFFFAOYSA-N 0 0 199.253 2.622 50 0 AFAARN CNC(=O)C1CCC(C(C)(C)C)CC1 33026367 167949899 /nfs/dbraw/zinc/94/98/99/167949899.db2.gz SFWVQCMQLJXSSA-UHFFFAOYSA-N 0 0 197.322 2.585 50 0 AFAARN CNC(=O)Nc1ccc(C(C)C)cc1 392912 167965338 /nfs/dbraw/zinc/96/53/38/167965338.db2.gz DOULWWSSZVEPIN-UHFFFAOYSA-N 0 0 192.262 2.561 50 0 in-vitro AFAARN CNC(=O)Oc1ccccc1C(C)C 400176 167967431 /nfs/dbraw/zinc/96/74/31/167967431.db2.gz QBSJMKIUCUGGNG-UHFFFAOYSA-N 0 0 193.246 2.528 50 0 endogenous,in-man AFAARN CNC(=O)c1c(C)ccc2ccccc12 397612 167974877 /nfs/dbraw/zinc/97/48/77/167974877.db2.gz VUSJNQFBXBDQQI-UHFFFAOYSA-N 0 0 199.253 2.508 50 0 AFAARN CN[C@@H](c1ccccc1)C(F)(F)F 35464900 168039558 /nfs/dbraw/zinc/03/95/58/168039558.db2.gz PARXLQDTVSGAAM-QMMMGPOBSA-N 0 0 189.180 2.509 50 0 in-vitro AFAARN CN[C@H](c1ccccc1)C(F)(F)F 35464903 168055061 /nfs/dbraw/zinc/05/50/61/168055061.db2.gz PARXLQDTVSGAAM-MRVPVSSYSA-N 0 0 189.180 2.509 50 0 in-vitro AFAARN CNc1c(C)cc(C)cc1C 5159859 168062551 /nfs/dbraw/zinc/06/25/51/168062551.db2.gz HKABSXHXKCTVGW-UHFFFAOYSA-N 0 0 149.237 2.654 50 0 AFAARN CNc1cc(F)cc(Cl)c1 36533395 168064891 /nfs/dbraw/zinc/06/48/91/168064891.db2.gz KIOOGPMCBALVER-UHFFFAOYSA-N 0 0 159.591 2.521 50 0 AFAARN CNc1cc(Cl)c(Cl)cc1N 33506659 168064905 /nfs/dbraw/zinc/06/49/05/168064905.db2.gz ZDMRZCPRJMRDQM-UHFFFAOYSA-N 0 0 191.061 2.617 50 0 AFAARN CNc1cc(Cl)ccc1C 20033089 168065361 /nfs/dbraw/zinc/06/53/61/168065361.db2.gz MMOJEOOKQSPVMJ-UHFFFAOYSA-N 0 0 155.628 2.690 50 0 in-vitro AFAARN CNc1cc(F)ccc1Cl 36533393 168065565 /nfs/dbraw/zinc/06/55/65/168065565.db2.gz LWKUFNOBVNIWMB-UHFFFAOYSA-N 0 0 159.591 2.521 50 0 AFAARN CNc1ccc(-c2nccs2)cc1 62796552 168065959 /nfs/dbraw/zinc/06/59/59/168065959.db2.gz DMSFXKKIONFSTN-UHFFFAOYSA-N 0 0 190.271 2.852 50 0 AFAARN CNc1cccc(C(F)(F)F)c1 16125753 168066358 /nfs/dbraw/zinc/06/63/58/168066358.db2.gz SRTKIHVQZYXHHJ-UHFFFAOYSA-N 0 0 175.153 2.747 50 0 AFAARN CNc1cccc(Cl)c1C 16124242 168066552 /nfs/dbraw/zinc/06/65/52/168066552.db2.gz XAEPSTFCZJTYLE-UHFFFAOYSA-N 0 0 155.628 2.690 50 0 in-vitro AFAARN CNc1ccc2[nH]c(C)c(C)c2c1 1287692 168066555 /nfs/dbraw/zinc/06/65/55/168066555.db2.gz KVYXQXDZSYBMDT-UHFFFAOYSA-N 0 0 174.247 2.826 50 0 AFAARN CNc1cccc(-n2cccc2)c1 62796895 168066596 /nfs/dbraw/zinc/06/65/96/168066596.db2.gz CZDULQBOEZOTEP-UHFFFAOYSA-N 0 0 172.231 2.519 50 0 AFAARN CNc1ccc2oc(C(C)C)nc2c1 62796862 168066620 /nfs/dbraw/zinc/06/66/20/168066620.db2.gz YOHYRCBANLZZSJ-UHFFFAOYSA-N 0 0 190.246 2.993 50 0 in-vitro AFAARN CNc1cccc(Cl)c1F 20360390 168066800 /nfs/dbraw/zinc/06/68/00/168066800.db2.gz CJGFTBAVKRBMRE-UHFFFAOYSA-N 0 0 159.591 2.521 50 0 in-vitro AFAARN CNc1cccc(C(C)C)c1 20360484 168066832 /nfs/dbraw/zinc/06/68/32/168066832.db2.gz SEIVPRPKTCSIQM-UHFFFAOYSA-N 0 0 149.237 2.852 50 0 in-vitro AFAARN CNc1ccc(OC(F)(F)F)cc1 167154 168067070 /nfs/dbraw/zinc/06/70/70/168067070.db2.gz MGCCWCLGIPNIBP-UHFFFAOYSA-N 0 0 191.152 2.627 50 0 in-vitro AFAARN CNc1ccc2nc(C)sc2c1 45237700 168067238 /nfs/dbraw/zinc/06/72/38/168067238.db2.gz RJVNRNUPUTWBIH-UHFFFAOYSA-N 0 0 178.260 2.646 50 0 in-vitro AFAARN CNc1ccc(OC(C)C)cc1 20473125 168067256 /nfs/dbraw/zinc/06/72/56/168067256.db2.gz HLKXEQAYKCBPNT-UHFFFAOYSA-N 0 0 165.236 2.516 50 0 in-vitro AFAARN CNc1ccc2ccccc2c1 2513733 168067364 /nfs/dbraw/zinc/06/73/64/168067364.db2.gz IJNQJQRKLLCLMC-UHFFFAOYSA-N 0 0 157.216 2.882 50 0 in-vitro AFAARN CNc1ccccc1C(C)C 19737658 168067818 /nfs/dbraw/zinc/06/78/18/168067818.db2.gz SRDCXRIXVSRXMS-UHFFFAOYSA-N 0 0 149.237 2.852 50 0 in-vitro AFAARN CNc1ccnc2cc(Cl)ccc12 15042964 168068018 /nfs/dbraw/zinc/06/80/18/168068018.db2.gz UWTWMUXPAIGYME-UHFFFAOYSA-N 0 0 192.649 2.930 50 0 AFAARN CNc1cccc(OC(F)(F)F)c1 20056280 168068154 /nfs/dbraw/zinc/06/81/54/168068154.db2.gz WKTJARICUXIGKW-UHFFFAOYSA-N 0 0 191.152 2.627 50 0 in-vitro AFAARN CNc1ccccc1C(F)(F)F 167051 168068181 /nfs/dbraw/zinc/06/81/81/168068181.db2.gz RNRDHZGWBBEZBK-UHFFFAOYSA-N 0 0 175.153 2.747 50 0 AFAARN CNc1cccc2ccccc12 1699971 168068801 /nfs/dbraw/zinc/06/88/01/168068801.db2.gz AKEYUWUEAXIBTF-UHFFFAOYSA-N 0 0 157.216 2.882 50 0 in-vitro AFAARN CNc1ccccc1OC(F)(F)F 167157 168069313 /nfs/dbraw/zinc/06/93/13/168069313.db2.gz VMEUCSINSIZDPO-UHFFFAOYSA-N 0 0 191.152 2.627 50 0 in-vitro AFAARN CNc1nc(-c2ccccc2)cs1 343091 168070461 /nfs/dbraw/zinc/07/04/61/168070461.db2.gz QPHATFGERAPTTA-UHFFFAOYSA-N 0 0 190.271 2.852 50 0 AFAARN CNc1ncc(-c2ccccc2)s1 61714276 168072072 /nfs/dbraw/zinc/07/20/72/168072072.db2.gz LPNMADQKOPLFBG-UHFFFAOYSA-N 0 0 190.271 2.852 50 0 in-vitro AFAARN CNc1nc2c(Cl)cccc2s1 41651292 168072074 /nfs/dbraw/zinc/07/20/74/168072074.db2.gz ICAWLEYCNOWRHI-UHFFFAOYSA-N 0 0 198.678 2.991 50 0 AFAARN CNc1nc2cccc(Cl)c2s1 34421827 168072162 /nfs/dbraw/zinc/07/21/62/168072162.db2.gz QTCLZYBMLMPNOF-UHFFFAOYSA-N 0 0 198.678 2.991 50 0 in-vitro AFAARN CNc1nc2cc(Cl)ccc2s1 77406 168072249 /nfs/dbraw/zinc/07/22/49/168072249.db2.gz ZIYKFNBOSWDWSJ-UHFFFAOYSA-N 0 0 198.678 2.991 50 0 AFAARN CNc1nc2ccc(Cl)cc2s1 15042950 168072767 /nfs/dbraw/zinc/07/27/67/168072767.db2.gz LZCBQCKLQRWOJK-UHFFFAOYSA-N 0 0 198.678 2.991 50 0 in-vitro AFAARN CO/C=C/[C@@]12CC[C@@H](CC1=O)C2(C)C 43762736 168073367 /nfs/dbraw/zinc/07/33/67/168073367.db2.gz DKRGHWWBDXOBPC-NQSFLYKLSA-N 0 0 194.274 2.542 50 0 AFAARN CO/C(C)=C/c1ccccc1 4794994 168074009 /nfs/dbraw/zinc/07/40/09/168074009.db2.gz NYXONXCTWDTZDP-CMDGGOBGSA-N 0 0 148.205 2.694 50 0 AFAARN CNc1noc2ccc(Cl)cc12 72209038 168074035 /nfs/dbraw/zinc/07/40/35/168074035.db2.gz PVRCLSOAIGGWPZ-UHFFFAOYSA-N 0 0 182.610 2.523 50 0 in-vitro AFAARN COC(=O)/C=C(\C)CCC=C(C)C 2003763 168077121 /nfs/dbraw/zinc/07/71/21/168077121.db2.gz ACOBBFVLNKYODD-CSKARUKUSA-N 0 0 182.263 2.852 50 0 biogenic,in-man AFAARN COC(=O)/C=C(/C)c1ccccc1C 34534465 168077280 /nfs/dbraw/zinc/07/72/80/168077280.db2.gz HBKVNQGAJWYSIQ-NTMALXAHSA-N 0 0 190.242 2.571 50 0 AFAARN COC(=O)/C=C/c1ccc(Cl)cc1 1570131 168077763 /nfs/dbraw/zinc/07/77/63/168077763.db2.gz IIBXQGYKZKOORG-QPJJXVBHSA-N 0 0 196.633 2.526 50 0 in-vitro AFAARN COC(=O)/C=C/c1ccccc1Cl 34622461 168078106 /nfs/dbraw/zinc/07/81/06/168078106.db2.gz POTRTUQCRHOIFM-VOTSOKGWSA-N 0 0 196.633 2.526 50 0 in-vitro AFAARN COC(=O)/C=C/c1cccc(Cl)c1 3852368 168078554 /nfs/dbraw/zinc/07/85/54/168078554.db2.gz QCCTYRQOMYMCCU-AATRIKPKSA-N 0 0 196.633 2.526 50 0 in-vitro AFAARN COC(=O)C1(C)CCCCCC1 32217383 168081458 /nfs/dbraw/zinc/08/14/58/168081458.db2.gz NAYHERBUFQATEK-UHFFFAOYSA-N 0 0 170.252 2.520 50 0 in-vitro AFAARN COC(=O)C1=C(C)[C@H](C(C)C)CC1 43763003 168081507 /nfs/dbraw/zinc/08/15/07/168081507.db2.gz LWFVWEXWVXJUKE-VIFPVBQESA-N 0 0 182.263 2.542 50 0 AFAARN COC(=O)C1=C(C)CC[C@H]1C(C)C 43762868 168082156 /nfs/dbraw/zinc/08/21/56/168082156.db2.gz NBJZDCLLPOQQBO-VIFPVBQESA-N 0 0 182.263 2.542 50 0 AFAARN COC(=O)CC1CCCCCC1 95883699 168085510 /nfs/dbraw/zinc/08/55/10/168085510.db2.gz MJYCWOIEBDRRNT-UHFFFAOYSA-N 0 0 170.252 2.520 50 0 AFAARN COC(=O)CCC1(C)CCCCC1 98042878 168085702 /nfs/dbraw/zinc/08/57/02/168085702.db2.gz XUQXSGXFDOZXDK-UHFFFAOYSA-N 0 0 184.279 2.910 50 0 AFAARN COC(=O)CCCCc1ccccc1 1627112 168085753 /nfs/dbraw/zinc/08/57/53/168085753.db2.gz BNNWLDUOVGYRLY-UHFFFAOYSA-N 0 0 192.258 2.572 50 0 in-vitro AFAARN COC(=O)Cc1ccc(C(C)C)cc1 20134226 168096670 /nfs/dbraw/zinc/09/66/70/168096670.db2.gz YPVRHVMAGVVRCI-UHFFFAOYSA-N 0 0 192.258 2.526 50 0 AFAARN COC(=O)Nc1cccc(Cl)c1 270909 168103132 /nfs/dbraw/zinc/10/31/32/168103132.db2.gz SEPMCAVKHUPSMA-UHFFFAOYSA-N 0 0 185.610 2.518 50 0 AFAARN COC(=O)Nc1cc(Cl)ccc1C 395399 168103693 /nfs/dbraw/zinc/10/36/93/168103693.db2.gz SGFPDXCURGTNBO-UHFFFAOYSA-N 0 0 199.637 2.827 50 0 AFAARN COC(=O)Nc1cccc(Cl)c1C 3195859 168103754 /nfs/dbraw/zinc/10/37/54/168103754.db2.gz LPQHIDAPRDMICL-UHFFFAOYSA-N 0 0 199.637 2.827 50 0 AFAARN COC(=O)Nc1c(C)cccc1Cl 397370 168103873 /nfs/dbraw/zinc/10/38/73/168103873.db2.gz YZFXQQMRNAOAIO-UHFFFAOYSA-N 0 0 199.637 2.827 50 0 AFAARN COC(=O)Nc1ccc(Cl)cc1C 396398 168103915 /nfs/dbraw/zinc/10/39/15/168103915.db2.gz JORDNTGRKGYQFZ-UHFFFAOYSA-N 0 0 199.637 2.827 50 0 AFAARN COC(=O)Nc1c(C)cc(C)cc1C 113724 168103928 /nfs/dbraw/zinc/10/39/28/168103928.db2.gz FJBYKALZQYDXDA-UHFFFAOYSA-N 0 0 193.246 2.790 50 0 AFAARN COC(=O)Nc1ccccc1Cl 396479 168103943 /nfs/dbraw/zinc/10/39/43/168103943.db2.gz SJTVPRCAJODHGA-UHFFFAOYSA-N 0 0 185.610 2.518 50 0 AFAARN COC(=O)Nc1ccc(Cl)cc1 270902 168104476 /nfs/dbraw/zinc/10/44/76/168104476.db2.gz CRGWHGISCDFEJY-UHFFFAOYSA-N 0 0 185.610 2.518 50 0 AFAARN COC(=O)Nc1cccc(SC)c1 1403864 168104639 /nfs/dbraw/zinc/10/46/39/168104639.db2.gz BSRDCSJNEXOIGZ-UHFFFAOYSA-N 0 0 197.259 2.587 50 0 AFAARN COC(=O)Nc1ccc(C)c(Cl)c1 396390 168104654 /nfs/dbraw/zinc/10/46/54/168104654.db2.gz QURFKMPDWGGSOK-UHFFFAOYSA-N 0 0 199.637 2.827 50 0 in-vitro AFAARN COC(=O)[C@@H](C/C=C/Cl)C(C)C 34017001 168106659 /nfs/dbraw/zinc/10/66/59/168106659.db2.gz BHFJTVFRXXWPLV-JQTRYQTASA-N 0 0 190.670 2.574 50 0 AFAARN COC(=O)[C@@H](c1ccccc1)C(C)C 4823526 168109488 /nfs/dbraw/zinc/10/94/88/168109488.db2.gz RHOGKBHFZYAOSG-LLVKDONJSA-N 0 0 192.258 2.599 50 0 in-vitro AFAARN COC(=O)[C@@H]1CC(C)(C)CC1=C(C)C 45028086 168109602 /nfs/dbraw/zinc/10/96/02/168109602.db2.gz GHOJLGXASLICDC-SNVBAGLBSA-N 0 0 196.290 2.932 50 0 AFAARN COC(=O)[C@@]1(C)CCC(C)=C(C)C1 5305497 168115454 /nfs/dbraw/zinc/11/54/54/168115454.db2.gz MQWHUDWLNDHZOH-NSHDSACASA-N 0 0 182.263 2.686 50 0 AFAARN COC(=O)[C@H]1CC(C)(C)CC1=C(C)C 45028085 168120752 /nfs/dbraw/zinc/12/07/52/168120752.db2.gz GHOJLGXASLICDC-JTQLQIEISA-N 0 0 196.290 2.932 50 0 AFAARN COC(=O)[C@H](c1ccccc1)C(C)C 4823522 168120902 /nfs/dbraw/zinc/12/09/02/168120902.db2.gz RHOGKBHFZYAOSG-NSHDSACASA-N 0 0 192.258 2.599 50 0 in-vitro AFAARN COC(=O)[C@]1(C)CCC(C)=C(C)C1 5305547 168124637 /nfs/dbraw/zinc/12/46/37/168124637.db2.gz MQWHUDWLNDHZOH-LLVKDONJSA-N 0 0 182.263 2.686 50 0 AFAARN COC(=O)c1cc(C)c(Cl)c(C)c1 90411263 168127181 /nfs/dbraw/zinc/12/71/81/168127181.db2.gz YLDCLGVDBHWQBX-UHFFFAOYSA-N 0 0 198.649 2.743 50 0 in-vitro AFAARN COC(=O)c1cc2ccccc2s1 93073 168129748 /nfs/dbraw/zinc/12/97/48/168129748.db2.gz KRRAZMUPVIGDCU-UHFFFAOYSA-N 0 0 192.239 2.688 50 0 in-vitro AFAARN COC(=O)c1ccc(C(C)(C)C)cc1 114117 168129823 /nfs/dbraw/zinc/12/98/23/168129823.db2.gz UPIJOAFHOIWPLT-UHFFFAOYSA-N 0 0 192.258 2.771 50 0 AFAARN COC(=O)c1ccc(C(C)(C)C)s1 2548194 168130196 /nfs/dbraw/zinc/13/01/96/168130196.db2.gz ANYDHMWWSOJCQC-UHFFFAOYSA-N 0 0 198.287 2.832 50 0 AFAARN COC(=O)c1cc2sccc2s1 108025 168130630 /nfs/dbraw/zinc/13/06/30/168130630.db2.gz VCLNJFSCOKHCEJ-UHFFFAOYSA-N 0 0 198.268 2.749 50 0 in-vitro AFAARN COC(=O)c1cc2ccc(C)cc2o1 91301521 168130752 /nfs/dbraw/zinc/13/07/52/168130752.db2.gz KLKMCBYWDLAIBA-UHFFFAOYSA-N 0 0 190.198 2.528 50 0 in-vitro AFAARN COC(=O)c1cc2cscc2s1 98181517 168130858 /nfs/dbraw/zinc/13/08/58/168130858.db2.gz SZQBTRYNPBOBGC-UHFFFAOYSA-N 0 0 198.268 2.749 50 0 AFAARN COC(=O)c1ccc(C(C)C)cc1 1570874 168130990 /nfs/dbraw/zinc/13/09/90/168130990.db2.gz IPIVTJSCIHXKOE-UHFFFAOYSA-N 0 0 178.231 2.597 50 0 in-vitro AFAARN COC(=O)c1ccc2oc(C)cc2c1 34925450 168132569 /nfs/dbraw/zinc/13/25/69/168132569.db2.gz JRCRSXNCAUQMOU-UHFFFAOYSA-N 0 0 190.198 2.528 50 0 in-vitro AFAARN COC(=O)c1ccc2ccccc2c1 396154 168133003 /nfs/dbraw/zinc/13/30/03/168133003.db2.gz IODOXLXFXNATGI-UHFFFAOYSA-N 0 0 186.210 2.626 50 0 in-vitro AFAARN COC(=O)c1cccc2ccsc12 34143970 168133833 /nfs/dbraw/zinc/13/38/33/168133833.db2.gz MFMNLSWDVPSGBL-UHFFFAOYSA-N 0 0 192.239 2.688 50 0 AFAARN COC(=O)c1cccc(C(C)(C)C)c1 34071210 168134629 /nfs/dbraw/zinc/13/46/29/168134629.db2.gz LPGQRCJRGVXWDV-UHFFFAOYSA-N 0 0 192.258 2.771 50 0 AFAARN COC(=O)c1cccc2ccccc12 400137 168134751 /nfs/dbraw/zinc/13/47/51/168134751.db2.gz HMRROBKAACRWBP-UHFFFAOYSA-N 0 0 186.210 2.626 50 0 in-vitro AFAARN COC(=O)c1cccc(C=C(C)C)c1 72233274 168134893 /nfs/dbraw/zinc/13/48/93/168134893.db2.gz SGDSBOXCQXPZMS-UHFFFAOYSA-N 0 0 190.242 2.896 50 0 AFAARN COC(=O)c1csc2ccccc12 39240382 168137446 /nfs/dbraw/zinc/13/74/46/168137446.db2.gz FSJAXBXCHWMNAB-UHFFFAOYSA-N 0 0 192.239 2.688 50 0 AFAARN COC(C)(C)CCC[C@H](C)CCO 2381265 168138517 /nfs/dbraw/zinc/13/85/17/168138517.db2.gz HAGATCKFXSBCCQ-JTQLQIEISA-N 0 0 188.311 2.600 50 0 AFAARN COC(C)(C)CCC[C@@H](C)[C@@H](C)O 3181011 168138997 /nfs/dbraw/zinc/13/89/97/168138997.db2.gz ZJVRYPHKSDHLTC-NXEZZACHSA-N 0 0 188.311 2.599 50 0 AFAARN COC(C)(C)CCC[C@@H](C)CCO 2545645 168139029 /nfs/dbraw/zinc/13/90/29/168139029.db2.gz HAGATCKFXSBCCQ-SNVBAGLBSA-N 0 0 188.311 2.600 50 0 AFAARN COC(C)(C)CCC[C@@H](C)[C@H](C)O 3181015 168139146 /nfs/dbraw/zinc/13/91/46/168139146.db2.gz ZJVRYPHKSDHLTC-ZJUUUORDSA-N 0 0 188.311 2.599 50 0 AFAARN COC(C)(C)CCC[C@H](C)[C@@H](C)O 2581959 168139226 /nfs/dbraw/zinc/13/92/26/168139226.db2.gz ZJVRYPHKSDHLTC-VHSXEESVSA-N 0 0 188.311 2.599 50 0 AFAARN COC(=O)c1oc2ccccc2c1C 1846665 168139550 /nfs/dbraw/zinc/13/95/50/168139550.db2.gz HVUOTQOUAMXGLR-UHFFFAOYSA-N 0 0 190.198 2.528 50 0 in-vitro AFAARN COC(C)(C)CCC[C@@H](C)C(C)=O 2304026 168139621 /nfs/dbraw/zinc/13/96/21/168139621.db2.gz UFNYBNPMNPPYNV-SECBINFHSA-N 0 0 186.295 2.807 50 0 AFAARN COC(C)(C)CCC[C@H](C)C(C)=O 2304025 168139707 /nfs/dbraw/zinc/13/97/07/168139707.db2.gz UFNYBNPMNPPYNV-VIFPVBQESA-N 0 0 186.295 2.807 50 0 AFAARN COC(C)(C)CCC[C@H](C)[C@H](C)O 3181013 168139709 /nfs/dbraw/zinc/13/97/09/168139709.db2.gz ZJVRYPHKSDHLTC-UWVGGRQHSA-N 0 0 188.311 2.599 50 0 AFAARN COC(C)(C)c1ccccc1 1845506 168140918 /nfs/dbraw/zinc/14/09/18/168140918.db2.gz MRFQFQYRTNGOCZ-UHFFFAOYSA-N 0 0 150.221 2.568 50 0 AFAARN COC(OC)c1ccc(Cl)cc1 403314 168141881 /nfs/dbraw/zinc/14/18/81/168141881.db2.gz YRNBYTFFWMWTGG-UHFFFAOYSA-N 0 0 186.638 2.631 50 0 AFAARN COC(OC)C(C)(C)CC=C(C)C 2567598 168142039 /nfs/dbraw/zinc/14/20/39/168142039.db2.gz RDHNTAXPFZIMDN-UHFFFAOYSA-N 0 0 186.295 2.988 50 0 endogenous,in-man AFAARN COC1=N[C@]2(C)CC(C)=C(C)C[C@]12C 45027697 168145166 /nfs/dbraw/zinc/14/51/66/168145166.db2.gz DGDVZTQQNOAZNK-VXGBXAGGSA-N 0 0 193.290 2.940 50 0 AFAARN COC1=N[C@@]2(C)CC(C)=C(C)C[C@]12C 45027698 168145542 /nfs/dbraw/zinc/14/55/42/168145542.db2.gz DGDVZTQQNOAZNK-NEPJUHHUSA-N 0 0 193.290 2.940 50 0 AFAARN COC1=N[C@]2(C)CC(C)=C(C)C[C@@]12C 45027695 168146057 /nfs/dbraw/zinc/14/60/57/168146057.db2.gz DGDVZTQQNOAZNK-NWDGAFQWSA-N 0 0 193.290 2.940 50 0 AFAARN COC1=N[C@@]2(C)CC(C)=C(C)C[C@@]12C 45027696 168146239 /nfs/dbraw/zinc/14/62/39/168146239.db2.gz DGDVZTQQNOAZNK-RYUDHWBXSA-N 0 0 193.290 2.940 50 0 AFAARN COCC1C2=CC=CC=C1C=CC=C2 45027867 168151351 /nfs/dbraw/zinc/15/13/51/168151351.db2.gz RKRLJNDFSMTTAP-UHFFFAOYSA-N 0 0 186.254 2.798 50 0 AFAARN COCCCCCCCCOC 1691028 168152449 /nfs/dbraw/zinc/15/24/49/168152449.db2.gz HDFIOFYQNHYFKS-UHFFFAOYSA-N 0 0 174.284 2.620 50 0 in-vitro AFAARN COCCCOc1cccc(C)c1C 169725177 168158484 /nfs/dbraw/zinc/15/84/84/168158484.db2.gz WVFNSGFBSSNJCX-UHFFFAOYSA-N 0 0 194.274 2.719 50 0 AFAARN COCCCc1nc(C(C)C)cs1 95953298 168158772 /nfs/dbraw/zinc/15/87/72/168158772.db2.gz BTHFFDXKMLYOKI-UHFFFAOYSA-N 0 0 199.319 2.846 50 0 AFAARN COCCNc1cc(Cl)ccc1C 20033154 168168429 /nfs/dbraw/zinc/16/84/29/168168429.db2.gz VQSVYHDIYQJFRA-UHFFFAOYSA-N 0 0 199.681 2.707 50 0 in-vitro AFAARN COCCSc1ccc(C)cc1 96024727 168172660 /nfs/dbraw/zinc/17/26/60/168172660.db2.gz BGEMKOJWDORMBI-UHFFFAOYSA-N 0 0 182.288 2.734 50 0 AFAARN COCCSc1cccc(C)c1 96024703 168173212 /nfs/dbraw/zinc/17/32/12/168173212.db2.gz TWVYICIQCMCJIB-UHFFFAOYSA-N 0 0 182.288 2.734 50 0 AFAARN COCCc1ccc(Cl)cc1 113650937 168175563 /nfs/dbraw/zinc/17/55/63/168175563.db2.gz IFNDKCBRVYPUNR-UHFFFAOYSA-N 0 0 170.639 2.529 50 0 AFAARN COCOc1cccc2ccccc12 34461433 168179219 /nfs/dbraw/zinc/17/92/19/168179219.db2.gz REELDIWIMZYNLC-UHFFFAOYSA-N 0 0 188.226 2.823 50 0 in-vitro AFAARN COC[C@@H](C)Nc1cc(C)cc(F)c1 85729884 168180097 /nfs/dbraw/zinc/18/00/97/168180097.db2.gz AFKRZJIIUCDDNB-SECBINFHSA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@@H](C)Nc1ccc(C)cc1F 53172803 168180462 /nfs/dbraw/zinc/18/04/62/168180462.db2.gz MNIAJYADVOERJS-SECBINFHSA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@@H](C)Nc1cc(C)ccc1C 53172350 168180647 /nfs/dbraw/zinc/18/06/47/168180647.db2.gz BFGXOQOCVDUPLO-LLVKDONJSA-N 0 0 193.290 2.750 50 0 AFAARN COC[C@@H](C)Nc1cc(F)ccc1C 53172291 168181469 /nfs/dbraw/zinc/18/14/69/168181469.db2.gz RQVMQRLAZBXRRD-SECBINFHSA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@@H](C)Nc1cc(C)ccc1F 53172823 168181925 /nfs/dbraw/zinc/18/19/25/168181925.db2.gz YZBFESVIMWMLJB-SECBINFHSA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@@H](C)Nc1cccc(F)c1C 53197044 168182226 /nfs/dbraw/zinc/18/22/26/168182226.db2.gz FUIPEKPJNHVJGN-MRVPVSSYSA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@@H](C)Nc1cccc(Cl)c1 53172237 168183238 /nfs/dbraw/zinc/18/32/38/168183238.db2.gz AEFCLZYVDIAQHU-MRVPVSSYSA-N 0 0 199.681 2.787 50 0 AFAARN COC[C@@H](C)Nc1ccc(F)cc1C 53172314 168183939 /nfs/dbraw/zinc/18/39/39/168183939.db2.gz CQINXLKRVHOHPN-SECBINFHSA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@@H](C)Nc1ccccc1Cl 53172269 168184136 /nfs/dbraw/zinc/18/41/36/168184136.db2.gz SSDRHFLVVORMTC-MRVPVSSYSA-N 0 0 199.681 2.787 50 0 AFAARN COC[C@H](C)Nc1ccccc1Cl 53172266 168188975 /nfs/dbraw/zinc/18/89/75/168188975.db2.gz SSDRHFLVVORMTC-QMMMGPOBSA-N 0 0 199.681 2.787 50 0 AFAARN COC[C@H](C)Nc1ccc(C)cc1F 53172801 168189322 /nfs/dbraw/zinc/18/93/22/168189322.db2.gz MNIAJYADVOERJS-VIFPVBQESA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@H](C)Nc1cc(C)cc(F)c1 85729881 168189358 /nfs/dbraw/zinc/18/93/58/168189358.db2.gz AFKRZJIIUCDDNB-VIFPVBQESA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@H](C)Nc1cc(F)ccc1C 53172290 168189548 /nfs/dbraw/zinc/18/95/48/168189548.db2.gz RQVMQRLAZBXRRD-VIFPVBQESA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@H](C)Nc1cc(C)ccc1F 53172821 168189604 /nfs/dbraw/zinc/18/96/04/168189604.db2.gz YZBFESVIMWMLJB-VIFPVBQESA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@H](C)Nc1cc(C)ccc1C 53172348 168189822 /nfs/dbraw/zinc/18/98/22/168189822.db2.gz BFGXOQOCVDUPLO-NSHDSACASA-N 0 0 193.290 2.750 50 0 AFAARN COC[C@H](C)Nc1ccc(F)cc1C 53172312 168189995 /nfs/dbraw/zinc/18/99/95/168189995.db2.gz CQINXLKRVHOHPN-VIFPVBQESA-N 0 0 197.253 2.581 50 0 AFAARN COC[C@H](C)Nc1cccc(Cl)c1 53172235 168190072 /nfs/dbraw/zinc/19/00/72/168190072.db2.gz AEFCLZYVDIAQHU-QMMMGPOBSA-N 0 0 199.681 2.787 50 0 AFAARN COC[C@H](C)Nc1cccc(F)c1C 53197042 168190100 /nfs/dbraw/zinc/19/01/00/168190100.db2.gz FUIPEKPJNHVJGN-QMMMGPOBSA-N 0 0 197.253 2.581 50 0 AFAARN COCc1c(C)cc(C)c(C=O)c1C 3172540 168192606 /nfs/dbraw/zinc/19/26/06/168192606.db2.gz FFJBKADHECTFOR-UHFFFAOYSA-N 0 0 192.258 2.571 50 0 AFAARN COCc1cc(C)c(COC)cc1C 394549 168193740 /nfs/dbraw/zinc/19/37/40/168193740.db2.gz JNWBIADIWCEHAT-UHFFFAOYSA-N 0 0 194.274 2.596 50 0 in-vitro AFAARN COCc1ccc(C(F)(F)F)cc1 33835550 168194482 /nfs/dbraw/zinc/19/44/82/168194482.db2.gz VSEBVHPRKPUKQD-UHFFFAOYSA-N 0 0 190.164 2.852 50 0 in-vitro AFAARN COCc1ccc(Cl)nc1Cl 91305428 168194640 /nfs/dbraw/zinc/19/46/40/168194640.db2.gz ARVOVELGMKVUAT-UHFFFAOYSA-N 0 0 192.045 2.535 50 0 in-vitro AFAARN COCc1cccc(C(F)(F)F)c1 34410523 168195308 /nfs/dbraw/zinc/19/53/08/168195308.db2.gz SYNGSIMIBZUBSQ-UHFFFAOYSA-N 0 0 190.164 2.852 50 0 in-vitro AFAARN COCc1ccccc1C(F)(F)F 38537306 168195342 /nfs/dbraw/zinc/19/53/42/168195342.db2.gz CRUXDWLVMHPQCP-UHFFFAOYSA-N 0 0 190.164 2.852 50 0 in-vitro AFAARN COP(=O)(OC)C1CCCCC1 2560482 168203293 /nfs/dbraw/zinc/20/32/93/168203293.db2.gz OZOVYDFZXJIQPR-UHFFFAOYSA-N 0 0 192.195 2.805 50 0 AFAARN CO[C@@H](C)[C@H]1CCCC=C1C 45070322 168203966 /nfs/dbraw/zinc/20/39/66/168203966.db2.gz OLBRWIUQBQLTJW-UWVGGRQHSA-N 0 0 154.253 2.768 50 0 AFAARN CO[C@@H](C)c1ccc(F)cc1 71405428 168204652 /nfs/dbraw/zinc/20/46/52/168204652.db2.gz QJVVITCWTCLUAK-ZETCQYMHSA-N 0 0 154.184 2.533 50 0 AFAARN CO[C@@H](C)[C@@H]1CCCC=C1C 45070325 168204730 /nfs/dbraw/zinc/20/47/30/168204730.db2.gz OLBRWIUQBQLTJW-VHSXEESVSA-N 0 0 154.253 2.768 50 0 AFAARN CO[C@@H]1CC=C([Si](C)(C)C)CC1 169827577 168205460 /nfs/dbraw/zinc/20/54/60/168205460.db2.gz RZIYUTQRYJNBIT-SECBINFHSA-N 0 0 184.355 2.989 50 0 AFAARN CO[C@@H]1CCC[C@@H]2CCCCC(=O)[C@H]21 229834083 168206094 /nfs/dbraw/zinc/20/60/94/168206094.db2.gz DIARQWOFHWSOPI-WCQGTBRESA-N 0 0 196.290 2.561 50 0 AFAARN CO[C@@H]1CCC[C@@H]2CCCCC(=O)[C@@H]21 5248458 168206276 /nfs/dbraw/zinc/20/62/76/168206276.db2.gz DIARQWOFHWSOPI-MVWJERBFSA-N 0 0 196.290 2.561 50 0 AFAARN CO[C@@H]1CCC[C@H]2CCCCC(=O)[C@@H]21 5248457 168207254 /nfs/dbraw/zinc/20/72/54/168207254.db2.gz DIARQWOFHWSOPI-YUSALJHKSA-N 0 0 196.290 2.561 50 0 AFAARN CO[C@@H]1CCC[C@H]2CCCCC(=O)[C@H]21 401375 168208414 /nfs/dbraw/zinc/20/84/14/168208414.db2.gz DIARQWOFHWSOPI-JLLWLGSASA-N 0 0 196.290 2.561 50 0 AFAARN CO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 4521606 168209320 /nfs/dbraw/zinc/20/93/20/168209320.db2.gz ZRHVOKYSOWTPIG-KKZNHRDASA-N 0 0 168.280 2.848 50 0 AFAARN CO[C@@](F)(Cl)C(F)(Cl)Cl 8698329 168211915 /nfs/dbraw/zinc/21/19/15/168211915.db2.gz OBEMXOBUAQYSRL-GSVOUGTGSA-N 0 0 199.411 2.596 50 0 in-vitro AFAARN CO[C@H](C)[C@H]1CCCC=C1C 45070317 168214288 /nfs/dbraw/zinc/21/42/88/168214288.db2.gz OLBRWIUQBQLTJW-ZJUUUORDSA-N 0 0 154.253 2.768 50 0 AFAARN CO[C@H](C)[C@@H]1CCCC=C1C 45070320 168214338 /nfs/dbraw/zinc/21/43/38/168214338.db2.gz OLBRWIUQBQLTJW-NXEZZACHSA-N 0 0 154.253 2.768 50 0 AFAARN CO[C@H](C)c1ccc(F)cc1 71405429 168214472 /nfs/dbraw/zinc/21/44/72/168214472.db2.gz QJVVITCWTCLUAK-SSDOTTSWSA-N 0 0 154.184 2.533 50 0 AFAARN CO[C@H]1CC=C([Si](C)(C)C)CC1 169827576 168215947 /nfs/dbraw/zinc/21/59/47/168215947.db2.gz RZIYUTQRYJNBIT-VIFPVBQESA-N 0 0 184.355 2.989 50 0 AFAARN CO[P@@](C)(=O)OC1CCCCC1 29786376 168222044 /nfs/dbraw/zinc/22/20/44/168222044.db2.gz UXITUBFQUAHYSL-GFCCVEGCSA-N 0 0 192.195 2.805 50 0 AFAARN CO[C@](F)(Cl)C(F)(Cl)Cl 8698330 168222120 /nfs/dbraw/zinc/22/21/20/168222120.db2.gz OBEMXOBUAQYSRL-VKHMYHEASA-N 0 0 199.411 2.596 50 0 in-vitro AFAARN CO[P@](C)(=O)OC1CCCCC1 12358648 168222563 /nfs/dbraw/zinc/22/25/63/168222563.db2.gz UXITUBFQUAHYSL-LBPRGKRZSA-N 0 0 192.195 2.805 50 0 AFAARN COc1c(C)cccc1Cl 28278418 168222982 /nfs/dbraw/zinc/22/29/82/168222982.db2.gz SFPLEZVLRMSLCX-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 AFAARN COc1c(C)cc(C(C)=O)cc1Cl 85392011 168223118 /nfs/dbraw/zinc/22/31/18/168223118.db2.gz RTBXCVSQJRFGIG-UHFFFAOYSA-N 0 0 198.649 2.860 50 0 in-vitro AFAARN COc1c(C)cc(C)cc1C 2598023 168223468 /nfs/dbraw/zinc/22/34/68/168223468.db2.gz NNVKEOMPDSKFGZ-UHFFFAOYSA-N 0 0 150.221 2.620 50 0 in-vitro AFAARN COc1c(C)cc(C(C)=O)cc1C 4255635 168223549 /nfs/dbraw/zinc/22/35/49/168223549.db2.gz OZNRJDZKCCJUJO-UHFFFAOYSA-N 0 0 178.231 2.515 50 0 AFAARN COc1c(C)ccc(C)c1C 32190460 168224078 /nfs/dbraw/zinc/22/40/78/168224078.db2.gz MIOQAXCZXWHELT-UHFFFAOYSA-N 0 0 150.221 2.620 50 0 AFAARN COc1c(C)cc(C)cc1C(C)=O 2511064 168224313 /nfs/dbraw/zinc/22/43/13/168224313.db2.gz DWERFCCYBUXHNJ-UHFFFAOYSA-N 0 0 178.231 2.515 50 0 AFAARN COc1c(F)cc(F)cc1Cl 115594328 168224633 /nfs/dbraw/zinc/22/46/33/168224633.db2.gz XAMFHWSRXSXGGL-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1c(Cl)ccc(C)c1F 2574988 168224665 /nfs/dbraw/zinc/22/46/65/168224665.db2.gz SVMWIPGMWUYBGU-UHFFFAOYSA-N 0 0 174.602 2.796 50 0 AFAARN COc1c(C=O)ccc2ccccc12 39399981 168224703 /nfs/dbraw/zinc/22/47/03/168224703.db2.gz VPMICVLTBHRPNL-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 in-vitro AFAARN COc1c(Cl)cccc1C(C)=O 12364759 168224824 /nfs/dbraw/zinc/22/48/24/168224824.db2.gz LDFDTYKLLMFRDM-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 AFAARN COc1c(Cl)ccc2cccnc12 95828993 168224923 /nfs/dbraw/zinc/22/49/23/168224923.db2.gz ZFTMTIVCKWFDRK-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1c(F)ccc(Cl)c1F 2574946 168224930 /nfs/dbraw/zinc/22/49/30/168224930.db2.gz DYTKOWZSDUEQBQ-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 in-vitro AFAARN COc1c(Cl)cc(N)cc1Cl 37428676 168225036 /nfs/dbraw/zinc/22/50/36/168225036.db2.gz GNFMBCBDTFAEHM-UHFFFAOYSA-N 0 0 192.045 2.584 50 0 in-vitro AFAARN COc1c(Cl)cc(O)cc1Cl 5998617 168225332 /nfs/dbraw/zinc/22/53/32/168225332.db2.gz TWXPEKCXBROKDD-UHFFFAOYSA-N 0 0 193.029 2.708 50 0 AFAARN COc1c(Cl)ccc(F)c1F 91252038 168225517 /nfs/dbraw/zinc/22/55/17/168225517.db2.gz ZLXLBDWCQIFFMA-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1c(F)ccc(C)c1Cl 2574979 168225533 /nfs/dbraw/zinc/22/55/33/168225533.db2.gz YFEYEJLNBZOHSD-UHFFFAOYSA-N 0 0 174.602 2.796 50 0 in-vitro AFAARN COc1c(F)c(C)cc(Cl)c1F 261493402 168225582 /nfs/dbraw/zinc/22/55/82/168225582.db2.gz AJGDVHFSDFTLPV-UHFFFAOYSA-N 0 0 192.592 2.935 50 0 AFAARN COc1c(N)cc(Cl)cc1Cl 34408475 168225850 /nfs/dbraw/zinc/22/58/50/168225850.db2.gz FCNJFFUXQXCKFS-UHFFFAOYSA-N 0 0 192.045 2.584 50 0 in-vitro AFAARN COc1c(F)ccc(F)c1Cl 2382104 168225912 /nfs/dbraw/zinc/22/59/12/168225912.db2.gz LLMVUPUEULMHRP-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1c(F)cc(Cl)cc1F 71790131 168225987 /nfs/dbraw/zinc/22/59/87/168225987.db2.gz AVNULYVUAIRSFH-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 in-vitro AFAARN COc1c(Cl)cc(Cl)nc1C 95347794 168226100 /nfs/dbraw/zinc/22/61/00/168226100.db2.gz WSWSMBKVLHIECU-UHFFFAOYSA-N 0 0 192.045 2.705 50 0 AFAARN COc1c(O)ccc2ccccc12 34599298 168226434 /nfs/dbraw/zinc/22/64/34/168226434.db2.gz LVQCQPJRMITAJV-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 in-vitro AFAARN COc1c2ccccc2nc2occc12 265517 168226910 /nfs/dbraw/zinc/22/69/10/168226910.db2.gz WIONIXOBNMDJFJ-UHFFFAOYSA-N 0 0 199.209 2.990 50 0 biogenic,in-vitro AFAARN COc1cc(-c2ccccc2)ccn1 47211952 168227970 /nfs/dbraw/zinc/22/79/70/168227970.db2.gz JQBGXZBRNVIYRH-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 AFAARN COc1cc(C(C)(C)C)ccc1C=O 39117244 168228339 /nfs/dbraw/zinc/22/83/39/168228339.db2.gz MMBSDOVPCGONFD-UHFFFAOYSA-N 0 0 192.258 2.805 50 0 in-vitro AFAARN COc1cc(C)c(C(C)=O)cc1C 34406701 168228467 /nfs/dbraw/zinc/22/84/67/168228467.db2.gz HYYOEBPABVJBNX-UHFFFAOYSA-N 0 0 178.231 2.515 50 0 in-vitro AFAARN COc1cc(C(C)=O)ccc1Cl 43501978 168228479 /nfs/dbraw/zinc/22/84/79/168228479.db2.gz CMUQMDVLLMKOCT-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 AFAARN COc1cc(C(C)(C)C)ccc1O 2003421 168228521 /nfs/dbraw/zinc/22/85/21/168228521.db2.gz SERZNTMEVJWJSA-UHFFFAOYSA-N 0 0 180.247 2.698 50 0 AFAARN COc1cc(C)c(C(C)=O)c(C)c1 339317 168228718 /nfs/dbraw/zinc/22/87/18/168228718.db2.gz LOQOGGQUEVRUSS-UHFFFAOYSA-N 0 0 178.231 2.515 50 0 AFAARN COc1cc(C(C)=O)ccc1SC 47843735 168228726 /nfs/dbraw/zinc/22/87/26/168228726.db2.gz QZQBQPARTIDLKX-UHFFFAOYSA-N 0 0 196.271 2.620 50 0 in-vitro AFAARN COc1cc(C)c(C)cc1C(C)=O 337774 168229164 /nfs/dbraw/zinc/22/91/64/168229164.db2.gz OSBUMVWTNSHAAG-UHFFFAOYSA-N 0 0 178.231 2.515 50 0 AFAARN COc1cc(C(C)C)c(N)cc1C 72233248 168229279 /nfs/dbraw/zinc/22/92/79/168229279.db2.gz ZNKGWXPFIUAZJC-UHFFFAOYSA-N 0 0 179.263 2.709 50 0 AFAARN COc1cc(C)c(C=O)cc1C(C)C 2597446 168229431 /nfs/dbraw/zinc/22/94/31/168229431.db2.gz UREBGRBNUQCTAF-UHFFFAOYSA-N 0 0 192.258 2.940 50 0 in-vitro AFAARN COc1cc(C(F)(F)F)ccc1F 2382256 168229632 /nfs/dbraw/zinc/22/96/32/168229632.db2.gz AXEAQZIYCQTHQV-UHFFFAOYSA-N 0 0 194.127 2.853 50 0 in-vitro AFAARN COc1cc(C(F)F)cc(Cl)n1 95093615 168229676 /nfs/dbraw/zinc/22/96/76/168229676.db2.gz OGQWFFZVEULYMS-UHFFFAOYSA-N 0 0 193.580 2.681 50 0 AFAARN COc1cc(C)c(OC)c(C)c1C 96180989 168229843 /nfs/dbraw/zinc/22/98/43/168229843.db2.gz GZZYDSKWJOBDHZ-UHFFFAOYSA-N 0 0 180.247 2.629 50 0 AFAARN COc1cc(C)cc(Cl)c1 39338504 168229848 /nfs/dbraw/zinc/22/98/48/168229848.db2.gz BQHGEYXFGBISCP-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 in-vitro AFAARN COc1cc(C)c(Cl)cc1C(C)=O 2511062 168229943 /nfs/dbraw/zinc/22/99/43/168229943.db2.gz LEACQUIPGGZTPU-UHFFFAOYSA-N 0 0 198.649 2.860 50 0 AFAARN COc1cc(C)cc(C)c1C 2512316 168230166 /nfs/dbraw/zinc/23/01/66/168230166.db2.gz AWONIZVBKXHWJP-UHFFFAOYSA-N 0 0 150.221 2.620 50 0 in-vitro AFAARN COc1cc(C)c(Cl)c(C)c1N 36199657 168230442 /nfs/dbraw/zinc/23/04/42/168230442.db2.gz NIRNGCSJTWLYGT-UHFFFAOYSA-N 0 0 185.654 2.548 50 0 AFAARN COc1cc(C)c2c(c1)CCCC2=O 104498360 168230511 /nfs/dbraw/zinc/23/05/11/168230511.db2.gz VTAAXFNRGKEUOE-UHFFFAOYSA-N 0 0 190.242 2.523 50 0 AFAARN COc1cc(C)c(Cl)c(C)c1C=O 42784120 168230614 /nfs/dbraw/zinc/23/06/14/168230614.db2.gz ZIKUJKJGSYOYIN-UHFFFAOYSA-N 0 0 198.649 2.778 50 0 in-vitro AFAARN COc1cc(C)c(Cl)c(C)c1 28278363 168231103 /nfs/dbraw/zinc/23/11/03/168231103.db2.gz XPKNQQCTKKHCHV-UHFFFAOYSA-N 0 0 170.639 2.965 50 0 AFAARN COc1cc(C)c2c(c1)C(=O)CCC2 39269708 168231205 /nfs/dbraw/zinc/23/12/05/168231205.db2.gz XCAKMUZDUCVKED-UHFFFAOYSA-N 0 0 190.242 2.523 50 0 AFAARN COc1cc(C)c(N)cc1C(C)C 90686 168231464 /nfs/dbraw/zinc/23/14/64/168231464.db2.gz VJVZQTWHVGFVQE-UHFFFAOYSA-N 0 0 179.263 2.709 50 0 in-vitro AFAARN COc1cc(C)ccc1Cl 1755576 168231805 /nfs/dbraw/zinc/23/18/05/168231805.db2.gz KBRLTYHUJDMMLI-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 in-vitro AFAARN COc1cc(C=O)cc2cc(C)oc12 20439415 168232457 /nfs/dbraw/zinc/23/24/57/168232457.db2.gz YEZZSHDIEXQERY-UHFFFAOYSA-N 0 0 190.198 2.562 50 0 AFAARN COc1cc(C=O)cc2ccccc12 71256841 168233109 /nfs/dbraw/zinc/23/31/09/168233109.db2.gz RJNSXRAUGCVFET-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 in-vitro AFAARN COc1cc(Cl)cc(F)c1F 261494208 168233543 /nfs/dbraw/zinc/23/35/43/168233543.db2.gz RXDLGYBADNIFQI-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1cc(Cl)ccc1C(C)=O 28278404 168233608 /nfs/dbraw/zinc/23/36/08/168233608.db2.gz AKIAOKWHBCDYGR-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN COc1cc(Cl)c(N)cc1Cl 71506035 168233870 /nfs/dbraw/zinc/23/38/70/168233870.db2.gz VCMXIPGKIUDONN-UHFFFAOYSA-N 0 0 192.045 2.584 50 0 in-vitro AFAARN COc1cc(Cl)c2ncccc2c1 90527196 168233880 /nfs/dbraw/zinc/23/38/80/168233880.db2.gz DJTLOGWJGGBMKV-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1cc(Cl)c(Cl)cc1O 1845090 168233972 /nfs/dbraw/zinc/23/39/72/168233972.db2.gz HAAFFTHBNFBVKY-UHFFFAOYSA-N 0 0 193.029 2.708 50 0 AFAARN COc1cc(Cl)c2sccc2n1 85221113 168234086 /nfs/dbraw/zinc/23/40/86/168234086.db2.gz DYIGNOAYBDOTRR-UHFFFAOYSA-N 0 0 199.662 2.958 50 0 AFAARN COc1cc(Cl)c2cc[nH]c2c1 2561214 168234204 /nfs/dbraw/zinc/23/42/04/168234204.db2.gz ROZQWTXWGPFHST-UHFFFAOYSA-N 0 0 181.622 2.830 50 0 in-vitro AFAARN COc1cc(Cl)nc2ccccc12 28523280 168234250 /nfs/dbraw/zinc/23/42/50/168234250.db2.gz LVWGQKSYKDQZKF-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN COc1cc(Cl)cc2cccnc12 91301271 168234287 /nfs/dbraw/zinc/23/42/87/168234287.db2.gz AQTPUKCCECLBDV-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1cc(Cl)cc2[nH]ccc12 2561215 168234334 /nfs/dbraw/zinc/23/43/34/168234334.db2.gz VATCRGBXBABPDD-UHFFFAOYSA-N 0 0 181.622 2.830 50 0 in-vitro AFAARN COc1cc(Cl)c(Cl)cc1N 34064488 168234374 /nfs/dbraw/zinc/23/43/74/168234374.db2.gz OMUPQCXITFAUCB-UHFFFAOYSA-N 0 0 192.045 2.584 50 0 AFAARN COc1cc(Cl)c(N)c(Cl)c1 22057019 168234417 /nfs/dbraw/zinc/23/44/17/168234417.db2.gz YWADYUWJRWZMSS-UHFFFAOYSA-N 0 0 192.045 2.584 50 0 in-vitro AFAARN COc1cc(Cl)cc2[nH]c(C)nc12 261508502 168234433 /nfs/dbraw/zinc/23/44/33/168234433.db2.gz TZCPTCDTUOMOCB-UHFFFAOYSA-N 0 0 196.637 2.533 50 0 AFAARN COc1cc(Cl)c(F)cc1F 238415659 168234436 /nfs/dbraw/zinc/23/44/36/168234436.db2.gz FZDCQMDEJJMLAZ-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1cc(Cl)ccc1C 1606265 168234473 /nfs/dbraw/zinc/23/44/73/168234473.db2.gz RFZOGPABZLMDQW-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 in-vitro AFAARN COc1cc(Cl)cc(C(C)=O)c1 34070800 168234579 /nfs/dbraw/zinc/23/45/79/168234579.db2.gz APUPUAUXLNOREF-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN COc1cc(Cl)cc(Cl)c1N 33610899 168234622 /nfs/dbraw/zinc/23/46/22/168234622.db2.gz NMGHEOHOYKBWEM-UHFFFAOYSA-N 0 0 192.045 2.584 50 0 AFAARN COc1cc(Cl)nc2ccsc12 95756358 168234940 /nfs/dbraw/zinc/23/49/40/168234940.db2.gz FPKSLXUICLEJKO-UHFFFAOYSA-N 0 0 199.662 2.958 50 0 AFAARN COc1cc(F)cc(C(F)(F)F)c1 2382156 168234948 /nfs/dbraw/zinc/23/49/48/168234948.db2.gz OTIIFKBTTATHNT-UHFFFAOYSA-N 0 0 194.127 2.853 50 0 AFAARN COc1cc(F)c(F)cc1Cl 238348302 168235134 /nfs/dbraw/zinc/23/51/34/168235134.db2.gz FEGAFLHLRQQMEG-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1cc(F)cc(F)c1Cl 389828 168235315 /nfs/dbraw/zinc/23/53/15/168235315.db2.gz MADYPAXFVCUWLS-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1cc(N)c(C2CC2)cc1Cl 91692416 168235512 /nfs/dbraw/zinc/23/55/12/168235512.db2.gz GDGQODDLOUWOLH-UHFFFAOYSA-N 0 0 197.665 2.808 50 0 AFAARN COc1cc(F)ccc1C(F)(F)F 90411246 168235513 /nfs/dbraw/zinc/23/55/13/168235513.db2.gz ICCAGYSUZGNWOF-UHFFFAOYSA-N 0 0 194.127 2.853 50 0 in-vitro AFAARN COc1cc(F)c(Cl)cc1F 238347439 168235559 /nfs/dbraw/zinc/23/55/59/168235559.db2.gz KIYFIMYSYFORKT-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1cc(N)cc(-c2ccccc2)c1 147409283 168236177 /nfs/dbraw/zinc/23/61/77/168236177.db2.gz JJRDMRVZWWBTHY-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 AFAARN COc1cc(N)c(Cl)cc1Cl 1388874 168236229 /nfs/dbraw/zinc/23/62/29/168236229.db2.gz AJROJTARXSATEB-UHFFFAOYSA-N 0 0 192.045 2.584 50 0 AFAARN COc1cc(N)ccc1-c1ccccc1 2557136 168236782 /nfs/dbraw/zinc/23/67/82/168236782.db2.gz HARIVKURFQYWBH-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1cc(NC(C)C)cc(OC)c1 19909624 168237333 /nfs/dbraw/zinc/23/73/33/168237333.db2.gz PQFGHNDKTDSVJW-UHFFFAOYSA-N 0 0 195.262 2.524 50 0 AFAARN COc1cc(O)c2ccccc2c1 34596623 168237777 /nfs/dbraw/zinc/23/77/77/168237777.db2.gz CLFHUFDVJZFIDR-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 AFAARN COc1cc(O)c(Cl)cc1Cl 34593084 168237804 /nfs/dbraw/zinc/23/78/04/168237804.db2.gz PTQSMAIBWQQYKJ-UHFFFAOYSA-N 0 0 193.029 2.708 50 0 in-vitro AFAARN COc1cc(OC)c2ccccc2c1 436672 168238598 /nfs/dbraw/zinc/23/85/98/168238598.db2.gz XAVOEDQPSYWNHI-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 AFAARN COc1cc2c(cc1C)C(=O)CCC2 19093891 168240053 /nfs/dbraw/zinc/24/00/53/168240053.db2.gz XVCLHUXQMUORDD-UHFFFAOYSA-N 0 0 190.242 2.523 50 0 in-vitro AFAARN COc1cc2ccccc2cc1C=O 13547203 168240188 /nfs/dbraw/zinc/24/01/88/168240188.db2.gz OQDOWNJLYIFTHK-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 in-vitro AFAARN COc1cc2cc[nH]c2cc1Cl 37625159 168240774 /nfs/dbraw/zinc/24/07/74/168240774.db2.gz SSBPRGFEADRKDA-UHFFFAOYSA-N 0 0 181.622 2.830 50 0 in-vitro AFAARN COc1cc2c(cc1OC)CCCC2 4799374 168240778 /nfs/dbraw/zinc/24/07/78/168240778.db2.gz GBWUUKKRSGIUKN-UHFFFAOYSA-N 0 0 192.258 2.583 50 0 AFAARN COc1cc2ccccc2cc1O 402384 168241134 /nfs/dbraw/zinc/24/11/34/168241134.db2.gz SJTNTIRIRIPZDV-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 AFAARN COc1cc2c(cc1C)CCCC2=O 38416420 168241294 /nfs/dbraw/zinc/24/12/94/168241294.db2.gz MTNAPFXYKUBHPV-UHFFFAOYSA-N 0 0 190.242 2.523 50 0 in-vitro AFAARN COc1cc2ccccc2cc1OC 2548294 168241317 /nfs/dbraw/zinc/24/13/17/168241317.db2.gz XYRPWXOJBNGTMX-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 AFAARN COc1cc2[nH]ccc2cc1Cl 2539049 168241387 /nfs/dbraw/zinc/24/13/87/168241387.db2.gz YZOVTJRDGFRPRI-UHFFFAOYSA-N 0 0 181.622 2.830 50 0 in-vitro AFAARN COc1cc2ncccc2cc1C 115139226 168242029 /nfs/dbraw/zinc/24/20/29/168242029.db2.gz UBTCQWZHRBDQBV-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 in-vitro AFAARN COc1ccc(-c2ccccn2)cc1 399937 168242060 /nfs/dbraw/zinc/24/20/60/168242060.db2.gz QUMXRZNAUFKBAS-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 in-vitro AFAARN COc1cc2nc(C)sc2cc1C 9434548 168242101 /nfs/dbraw/zinc/24/21/01/168242101.db2.gz DZCNZXPHJZJKTG-UHFFFAOYSA-N 0 0 193.271 2.922 50 0 AFAARN COc1ccc(-c2ccccc2)cn1 47211954 168242264 /nfs/dbraw/zinc/24/22/64/168242264.db2.gz QDCCBGFIBKJXNF-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 in-vitro AFAARN COc1ccc(-c2ccc[nH]2)cc1 54761 168242556 /nfs/dbraw/zinc/24/25/56/168242556.db2.gz LRMKNDMDNZWNPB-UHFFFAOYSA-N 0 0 173.215 2.690 50 0 AFAARN COc1cc2cccnc2cc1C 34579121 168242860 /nfs/dbraw/zinc/24/28/60/168242860.db2.gz MAYLMLHLAFLKOX-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 in-vitro AFAARN COc1cc2sc(C)nc2cc1C 285045 168242913 /nfs/dbraw/zinc/24/29/13/168242913.db2.gz AVBHDKMHDNTVLR-UHFFFAOYSA-N 0 0 193.271 2.922 50 0 AFAARN COc1ccc(-c2ccncc2)cc1 8632712 168243030 /nfs/dbraw/zinc/24/30/30/168243030.db2.gz BDXPUDLCSHDVGK-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 in-vitro AFAARN COc1cc2ccsc2cc1OC 1512108 168243094 /nfs/dbraw/zinc/24/30/94/168243094.db2.gz KLQSAAONLQIKDE-UHFFFAOYSA-N 0 0 194.255 2.919 50 0 AFAARN COc1ccc(-c2ccc(N)cc2)cc1 2169041 168243123 /nfs/dbraw/zinc/24/31/23/168243123.db2.gz WGURSKWDHNBQAD-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1ccc(-c2ccccc2)cc1N 119901 168243152 /nfs/dbraw/zinc/24/31/52/168243152.db2.gz DTYBRSLINXBXMP-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1ccc(-c2cscn2)cc1 1520046 168243352 /nfs/dbraw/zinc/24/33/52/168243352.db2.gz VOWXAMZJYPLGFZ-UHFFFAOYSA-N 0 0 191.255 2.819 50 0 in-vitro AFAARN COc1ccc(-c2ccccc2)c(N)c1 2527955 168243393 /nfs/dbraw/zinc/24/33/93/168243393.db2.gz PBXBUVMSXRFGIX-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1ccc(-c2cccc(N)c2)cc1 2574104 168243425 /nfs/dbraw/zinc/24/34/25/168243425.db2.gz ADYLUNBVPYENDY-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1ccc(-c2cccnc2)cc1 6713488 168243483 /nfs/dbraw/zinc/24/34/83/168243483.db2.gz BNRHRNXOYYLECZ-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 AFAARN COc1ccc(-c2ccccc2N)cc1 2574092 168243544 /nfs/dbraw/zinc/24/35/44/168243544.db2.gz AUUXOXVQBXLAKY-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 AFAARN COc1ccc(C(=O)C(C)C)c(F)c1 37409271 168244217 /nfs/dbraw/zinc/24/42/17/168244217.db2.gz BWPPWJKAKYCADA-UHFFFAOYSA-N 0 0 196.221 2.673 50 0 AFAARN COc1ccc(C(=O)C2CC2)cc1C 11628495 168244319 /nfs/dbraw/zinc/24/43/19/168244319.db2.gz LMKFTRCGBGYWQU-UHFFFAOYSA-N 0 0 190.242 2.596 50 0 in-vitro AFAARN COc1ccc(Br)s1 34616406 168244323 /nfs/dbraw/zinc/24/43/23/168244323.db2.gz KQPQXZDIPWYWJO-UHFFFAOYSA-N 0 0 193.065 2.519 50 0 in-vitro AFAARN COc1ccc(C(=O)C(C)(C)C)cc1 1724989 168244331 /nfs/dbraw/zinc/24/43/31/168244331.db2.gz IJSLNFBUJUTKGK-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 in-vitro AFAARN COc1ccc(C(=O)C(C)C)cc1C 11631532 168244700 /nfs/dbraw/zinc/24/47/00/168244700.db2.gz QHPRKIGPJCLWAM-UHFFFAOYSA-N 0 0 192.258 2.842 50 0 in-vitro AFAARN COc1ccc(C(=O)C(C)C)cc1 1726928 168245054 /nfs/dbraw/zinc/24/50/54/168245054.db2.gz CHOMHKNFOBWRCW-UHFFFAOYSA-N 0 0 178.231 2.534 50 0 AFAARN COc1ccc(C(=O)CC(C)C)cc1 32008549 168245105 /nfs/dbraw/zinc/24/51/05/168245105.db2.gz OVMXLDVTBSWXOY-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 in-vitro AFAARN COc1ccc(C(=O)C2CCC2)cc1 2514305 168245157 /nfs/dbraw/zinc/24/51/57/168245157.db2.gz ZFYOOJLCJQTVHL-UHFFFAOYSA-N 0 0 190.242 2.678 50 0 AFAARN COc1ccc(C(C)C)c(F)c1 2528614 168245372 /nfs/dbraw/zinc/24/53/72/168245372.db2.gz NMJIACNUHDGPOP-UHFFFAOYSA-N 0 0 168.211 2.958 50 0 AFAARN COc1ccc(C)c2c1CCCC2=O 61685 168245401 /nfs/dbraw/zinc/24/54/01/168245401.db2.gz HADPARVFTQANAI-UHFFFAOYSA-N 0 0 190.242 2.523 50 0 in-vitro AFAARN COc1ccc(C)c(Cl)c1 410286 168245547 /nfs/dbraw/zinc/24/55/47/168245547.db2.gz ZMZVVVASCILFJL-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 in-vitro AFAARN COc1ccc(C(C)C)cc1O 13551735 168245735 /nfs/dbraw/zinc/24/57/35/168245735.db2.gz LYGISUJYQPUIDD-UHFFFAOYSA-N 0 0 166.220 2.524 50 0 AFAARN COc1ccc(C(F)(F)F)c(F)c1 82046476 168245769 /nfs/dbraw/zinc/24/57/69/168245769.db2.gz KDNFXUTYCAGURB-UHFFFAOYSA-N 0 0 194.127 2.853 50 0 in-vitro AFAARN COc1ccc(C(F)(F)F)cc1F 39369905 168245836 /nfs/dbraw/zinc/24/58/36/168245836.db2.gz AWKDWWZJPJHTRQ-UHFFFAOYSA-N 0 0 194.127 2.853 50 0 AFAARN COc1ccc(C(C)(C)C)cc1C=O 4992769 168245994 /nfs/dbraw/zinc/24/59/94/168245994.db2.gz OBYAZZBWVOYPRX-UHFFFAOYSA-N 0 0 192.258 2.805 50 0 AFAARN COc1ccc(C(C)(C)C)cc1N 395591 168246001 /nfs/dbraw/zinc/24/60/01/168246001.db2.gz DLTLFDQLMFMTRQ-UHFFFAOYSA-N 0 0 179.263 2.575 50 0 in-vitro AFAARN COc1ccc(C(F)(F)F)cc1 2243317 168246019 /nfs/dbraw/zinc/24/60/19/168246019.db2.gz CFIPQRIPCRRISV-UHFFFAOYSA-N 0 0 176.137 2.714 50 0 in-vitro AFAARN COc1ccc(C(C)=O)cc1Cl 2540643 168246164 /nfs/dbraw/zinc/24/61/64/168246164.db2.gz QILWOKAXHOAFOF-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN COc1ccc(C)c(F)c1Cl 261493942 168246235 /nfs/dbraw/zinc/24/62/35/168246235.db2.gz MHAXSUBCUUQFON-UHFFFAOYSA-N 0 0 174.602 2.796 50 0 AFAARN COc1ccc(C(C)C)cc1C=O 2384125 168246236 /nfs/dbraw/zinc/24/62/36/168246236.db2.gz FPZHOBMVPBJNKL-UHFFFAOYSA-N 0 0 178.231 2.631 50 0 AFAARN COc1ccc(C(C)=O)c(Cl)c1 21985902 168246263 /nfs/dbraw/zinc/24/62/63/168246263.db2.gz CPHAKIQSOMATHD-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 AFAARN COc1ccc(C(C)C)cc1 2560566 168246300 /nfs/dbraw/zinc/24/63/00/168246300.db2.gz JULZQKLZSNOEEJ-UHFFFAOYSA-N 0 0 150.221 2.819 50 0 in-vitro AFAARN COc1ccc(C)c2sc(C)nc12 1514194 168246391 /nfs/dbraw/zinc/24/63/91/168246391.db2.gz GUEHFWNESJJRSP-UHFFFAOYSA-N 0 0 193.271 2.922 50 0 AFAARN COc1ccc(C(C)(C)C)cc1 1591825 168246671 /nfs/dbraw/zinc/24/66/71/168246671.db2.gz MCUPBIBNSTXCPQ-UHFFFAOYSA-N 0 0 164.248 2.993 50 0 AFAARN COc1ccc(C(F)F)cc1 32299444 168246688 /nfs/dbraw/zinc/24/66/88/168246688.db2.gz YNZBAHINXSRPNN-UHFFFAOYSA-N 0 0 158.147 2.633 50 0 AFAARN COc1ccc(C)cc1NC(C)C 19914445 168247540 /nfs/dbraw/zinc/24/75/40/168247540.db2.gz NQHWCAOKXGWEEO-UHFFFAOYSA-N 0 0 179.263 2.824 50 0 AFAARN COc1ccc(C=O)c2ccccc12 119253 168247646 /nfs/dbraw/zinc/24/76/46/168247646.db2.gz MVXMNHYVCLMLDD-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 in-vitro AFAARN COc1ccc(C=O)c2cc(C)oc12 82390647 168248013 /nfs/dbraw/zinc/24/80/13/168248013.db2.gz DXXWUIJGUQBVFS-UHFFFAOYSA-N 0 0 190.198 2.562 50 0 AFAARN COc1ccc(C)cc1Cl 2528195 168248411 /nfs/dbraw/zinc/24/84/11/168248411.db2.gz VUZBRBKYGIQXMP-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 in-vitro AFAARN COc1ccc(C=O)cc1C(C)(C)C 155407 168248924 /nfs/dbraw/zinc/24/89/24/168248924.db2.gz KHDRYKVXOFJZGS-UHFFFAOYSA-N 0 0 192.258 2.805 50 0 in-vitro AFAARN COc1ccc(C=O)cc1C(C)C 14986285 168249950 /nfs/dbraw/zinc/24/99/50/168249950.db2.gz FLUXMXNLUOSZPT-UHFFFAOYSA-N 0 0 178.231 2.631 50 0 in-vitro AFAARN COc1ccc(Cc2ccccn2)cc1 32234223 168250401 /nfs/dbraw/zinc/25/04/01/168250401.db2.gz RAYSFVXANSJEHT-UHFFFAOYSA-N 0 0 199.253 2.681 50 0 AFAARN COc1ccc(CSC)cc1 397812 168250526 /nfs/dbraw/zinc/25/05/26/168250526.db2.gz QWMJSUWQNHKGPA-UHFFFAOYSA-N 0 0 168.261 2.558 50 0 AFAARN COc1ccc(COCSC)cc1 95082322 168250911 /nfs/dbraw/zinc/25/09/11/168250911.db2.gz BTOPAHVWGRYACX-UHFFFAOYSA-N 0 0 198.287 2.532 50 0 AFAARN COc1ccc(Cl)c(C)c1 409932 168252153 /nfs/dbraw/zinc/25/21/53/168252153.db2.gz SDGMUBWPXBSKCT-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 in-vitro AFAARN COc1ccc(F)cc1C(F)F 47203510 168252168 /nfs/dbraw/zinc/25/21/68/168252168.db2.gz XRLWEBYLKCQNLV-UHFFFAOYSA-N 0 0 176.137 2.772 50 0 AFAARN COc1ccc(Cl)cc1C(C)=O 1678779 168252216 /nfs/dbraw/zinc/25/22/16/168252216.db2.gz QPIUQLBBCQTWMJ-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN COc1ccc(Cl)c2cccnc12 39643096 168252468 /nfs/dbraw/zinc/25/24/68/168252468.db2.gz YZCSDQVSXILXPK-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN COc1ccc(F)c(C(F)(F)F)c1 2382047 168252554 /nfs/dbraw/zinc/25/25/54/168252554.db2.gz VUSCMOUYRPIURE-UHFFFAOYSA-N 0 0 194.127 2.853 50 0 in-vitro AFAARN COc1ccc(Cl)c(F)c1F 149992681 168252573 /nfs/dbraw/zinc/25/25/73/168252573.db2.gz OQRDYVLYQUOVCG-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1ccc(Cl)c(C)c1C 39259829 168252583 /nfs/dbraw/zinc/25/25/83/168252583.db2.gz HHBADVDGSLERMV-UHFFFAOYSA-N 0 0 170.639 2.965 50 0 AFAARN COc1ccc(Cl)c2[nH]ccc12 44184826 168252691 /nfs/dbraw/zinc/25/26/91/168252691.db2.gz KXAKECTWOHCOSY-UHFFFAOYSA-N 0 0 181.622 2.830 50 0 AFAARN COc1ccc(Cl)cc1C 403511 168252800 /nfs/dbraw/zinc/25/28/00/168252800.db2.gz VDYDAUQHTVCCBX-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 in-vitro AFAARN COc1ccc(F)c(Cl)c1F 238346138 168252932 /nfs/dbraw/zinc/25/29/32/168252932.db2.gz SNCPDLGXNVBGMB-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1ccc(Cl)c(N)c1Cl 98179105 168253025 /nfs/dbraw/zinc/25/30/25/168253025.db2.gz HAIBRTRWRXXIDR-UHFFFAOYSA-N 0 0 192.045 2.584 50 0 AFAARN COc1ccc(F)c2ccccc12 34449275 168253180 /nfs/dbraw/zinc/25/31/80/168253180.db2.gz STHIPSLAOJKIPY-UHFFFAOYSA-N 0 0 176.190 2.988 50 0 AFAARN COc1ccc(Cl)c2c1NCCC2 22163796 168253238 /nfs/dbraw/zinc/25/32/38/168253238.db2.gz FIXUHIRMJLPQMO-UHFFFAOYSA-N 0 0 197.665 2.707 50 0 in-vitro AFAARN COc1ccc(F)c(F)c1Cl 90411500 168253261 /nfs/dbraw/zinc/25/32/61/168253261.db2.gz PNWFCPKFFPQKNS-UHFFFAOYSA-N 0 0 178.565 2.627 50 0 AFAARN COc1ccc(Cl)c(C(C)=O)c1 1678780 168253331 /nfs/dbraw/zinc/25/33/31/168253331.db2.gz WORVKDABKDAROB-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN COc1ccc(N)cc1-c1ccccc1 2381410 168254511 /nfs/dbraw/zinc/25/45/11/168254511.db2.gz OFBRKDXLBOTZNB-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1ccc(NC(C)(C)C)cc1 39188760 168254698 /nfs/dbraw/zinc/25/46/98/168254698.db2.gz OVJMEKXRIWAMTD-UHFFFAOYSA-N 0 0 179.263 2.906 50 0 AFAARN COc1ccc(NCC(C)C)cc1F 37290466 168255329 /nfs/dbraw/zinc/25/53/29/168255329.db2.gz MTWHUCJFLDWJKX-UHFFFAOYSA-N 0 0 197.253 2.902 50 0 AFAARN COc1ccc(NC(C)C)c(C)c1 60082898 168255353 /nfs/dbraw/zinc/25/53/53/168255353.db2.gz AVXMQWMSVXHUIB-UHFFFAOYSA-N 0 0 179.263 2.824 50 0 AFAARN COc1ccc(NC(C)C)cc1 2570045 168255428 /nfs/dbraw/zinc/25/54/28/168255428.db2.gz ZVAXFKMPKLESSD-UHFFFAOYSA-N 0 0 165.236 2.516 50 0 in-vitro AFAARN COc1ccc(NC(C)C)cc1OC 19908740 168255436 /nfs/dbraw/zinc/25/54/36/168255436.db2.gz PSDXIPQYSORWJA-UHFFFAOYSA-N 0 0 195.262 2.524 50 0 AFAARN COc1ccc(NC(C)C)cc1F 37290365 168255444 /nfs/dbraw/zinc/25/54/44/168255444.db2.gz RCTILAVSUKWZAU-UHFFFAOYSA-N 0 0 183.226 2.655 50 0 in-vitro AFAARN COc1ccc(NCC(C)C)cc1 19964715 168255480 /nfs/dbraw/zinc/25/54/80/168255480.db2.gz FYGQPDOYMGONFR-UHFFFAOYSA-N 0 0 179.263 2.763 50 0 AFAARN COc1ccc(NC(C)C)c(OC)c1 19903435 168255514 /nfs/dbraw/zinc/25/55/14/168255514.db2.gz SJPUJXNVARWDGQ-UHFFFAOYSA-N 0 0 195.262 2.524 50 0 AFAARN COc1ccc(OC)c(NC(C)C)c1 183535 168255931 /nfs/dbraw/zinc/25/59/31/168255931.db2.gz GUXKRCHCFOWXCH-UHFFFAOYSA-N 0 0 195.262 2.524 50 0 AFAARN COc1ccc(SC)c(C)c1 393358 168256418 /nfs/dbraw/zinc/25/64/18/168256418.db2.gz FPJQQPOPOJLVNT-UHFFFAOYSA-N 0 0 168.261 2.726 50 0 in-vitro AFAARN COc1ccc(OC)c2c1CCCC2 7089666 168256487 /nfs/dbraw/zinc/25/64/87/168256487.db2.gz UOTXDEQTGOATIK-UHFFFAOYSA-N 0 0 192.258 2.583 50 0 AFAARN COc1ccc(OC)c2ccccc12 141876 168256922 /nfs/dbraw/zinc/25/69/22/168256922.db2.gz FWWRTYBQQDXLDD-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 AFAARN COc1ccc([C@@H]2CCCO2)cc1 5360531 168257692 /nfs/dbraw/zinc/25/76/92/168257692.db2.gz SYLBBJRVLCOCTQ-NSHDSACASA-N 0 0 178.231 2.547 50 0 AFAARN COc1ccc([C@@H]2CCC(=O)C2)cc1 32008213 168258213 /nfs/dbraw/zinc/25/82/13/168258213.db2.gz BXVGGHJBRCDSGU-SNVBAGLBSA-N 0 0 190.242 2.532 50 0 AFAARN COc1ccc([C@H]2CCCO2)cc1 5360657 168259419 /nfs/dbraw/zinc/25/94/19/168259419.db2.gz SYLBBJRVLCOCTQ-LLVKDONJSA-N 0 0 178.231 2.547 50 0 AFAARN COc1ccc([C@H]2CCC(=O)C2)cc1 32008215 168259924 /nfs/dbraw/zinc/25/99/24/168259924.db2.gz BXVGGHJBRCDSGU-JTQLQIEISA-N 0 0 190.242 2.532 50 0 AFAARN COc1ccc2c(c1)C=CCC2 16083251 168261326 /nfs/dbraw/zinc/26/13/26/168261326.db2.gz SUSHJFGCRWJSAQ-UHFFFAOYSA-N 0 0 160.216 2.655 50 0 AFAARN COc1ccc2c(c1)CCC(C)(C)O2 96180987 168261480 /nfs/dbraw/zinc/26/14/80/168261480.db2.gz URGPODXKAGGSBG-UHFFFAOYSA-N 0 0 192.258 2.799 50 0 AFAARN COc1ccc2c(c1)CCCCC2=O 4962369 168261657 /nfs/dbraw/zinc/26/16/57/168261657.db2.gz WLRMIOGKWITDNU-UHFFFAOYSA-N 0 0 190.242 2.604 50 0 in-vitro AFAARN COc1ccc2c(c1)CCC=C2 32199065 168261787 /nfs/dbraw/zinc/26/17/87/168261787.db2.gz OAWCMXCTQPOKQN-UHFFFAOYSA-N 0 0 160.216 2.655 50 0 in-vitro AFAARN COc1ccc2c(c1)C(C)(C)CC2 39201082 168261830 /nfs/dbraw/zinc/26/18/30/168261830.db2.gz HADAVSLDWIFQNY-UHFFFAOYSA-N 0 0 176.259 2.919 50 0 in-vitro AFAARN COc1ccc2c(OC)cccc2c1 160992 168262251 /nfs/dbraw/zinc/26/22/51/168262251.db2.gz RBUFUWIWCCOVOS-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 in-vitro AFAARN COc1ccc2c(c1)CCCC2 3861327 168262256 /nfs/dbraw/zinc/26/22/56/168262256.db2.gz SUFDFKRJYKNTFH-UHFFFAOYSA-N 0 0 162.232 2.574 50 0 AFAARN COc1ccc2c(c1)C(C)(C)CC2=O 39201084 168262268 /nfs/dbraw/zinc/26/22/68/168262268.db2.gz VQJNJGBSRXLRSA-UHFFFAOYSA-N 0 0 190.242 2.559 50 0 in-vitro AFAARN COc1ccc2c(O)cccc2c1 2509476 168262461 /nfs/dbraw/zinc/26/24/61/168262461.db2.gz LPPSENSUXVOOII-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 AFAARN COc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@H]2[C@@H]31 247946041 168262604 /nfs/dbraw/zinc/26/26/04/168262604.db2.gz JXGLXMDIQUFANU-JULQROHOSA-N 0 0 184.238 2.692 50 0 AFAARN COc1ccc2c(c1)OC(C)(C)C=C2 406976 168262626 /nfs/dbraw/zinc/26/26/26/168262626.db2.gz CPTJXGLQLVPIGP-UHFFFAOYSA-N 0 0 190.242 2.879 50 0 in-vitro AFAARN COc1ccc2cc(C=O)sc2c1 75426525 168264156 /nfs/dbraw/zinc/26/41/56/168264156.db2.gz VHVRCXIIFVHBFI-UHFFFAOYSA-N 0 0 192.239 2.722 50 0 in-vitro AFAARN COc1ccc2cccc(O)c2c1 163515 168264184 /nfs/dbraw/zinc/26/41/84/168264184.db2.gz KUKJAAZDXZNNPD-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 in-vitro AFAARN COc1ccc2ccc(OC)cc2c1 407015 168264299 /nfs/dbraw/zinc/26/42/99/168264299.db2.gz PPKHAIRFQKFMLE-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 in-vitro AFAARN COc1ccc2ccc(Cl)nc2c1 82046909 168264343 /nfs/dbraw/zinc/26/43/43/168264343.db2.gz FOARXBSDMBUBEG-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1ccc2cccnc2c1Cl 299889703 168264347 /nfs/dbraw/zinc/26/43/47/168264347.db2.gz NLAFVDTYGSLSMC-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN COc1ccc2ccccc2c1 967412 168264420 /nfs/dbraw/zinc/26/44/20/168264420.db2.gz LUZDYPLAQQGJEA-UHFFFAOYSA-N 0 0 158.200 2.848 50 0 endogenous,in-man AFAARN COc1ccc2cc(C=O)ccc2c1 157225 168264632 /nfs/dbraw/zinc/26/46/32/168264632.db2.gz VZBLASFLFFMMCM-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 in-vitro AFAARN COc1ccc2cccc(F)c2c1 38301660 168264642 /nfs/dbraw/zinc/26/46/42/168264642.db2.gz UEDDMVOEGYUUGI-UHFFFAOYSA-N 0 0 176.190 2.988 50 0 AFAARN COc1ccc2c(c1C)C(=O)CCC2 139944881 168264693 /nfs/dbraw/zinc/26/46/93/168264693.db2.gz BABCONMRWCPGOL-UHFFFAOYSA-N 0 0 190.242 2.523 50 0 AFAARN COc1ccc2c(c1C)CCCC2=O 4800338 168264766 /nfs/dbraw/zinc/26/47/66/168264766.db2.gz AFKLJBSAUUJPPS-UHFFFAOYSA-N 0 0 190.242 2.523 50 0 in-vitro AFAARN COc1ccc2cc(Cl)cnc2c1 75629599 168264898 /nfs/dbraw/zinc/26/48/98/168264898.db2.gz PAEDEQPANBVNRY-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN COc1ccc2ccc(O)cc2c1 389780 168264908 /nfs/dbraw/zinc/26/49/08/168264908.db2.gz UNFNRIIETORURP-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 AFAARN COc1ccc2cc(Cl)ccc2n1 95495999 168265060 /nfs/dbraw/zinc/26/50/60/168265060.db2.gz CRHACXDSODKLPI-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN COc1ccc2cccc(OC)c2c1 159511 168265117 /nfs/dbraw/zinc/26/51/17/168265117.db2.gz SNJIXGITYNNHDO-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 AFAARN COc1ccc2cc(O)ccc2c1 391185 168265124 /nfs/dbraw/zinc/26/51/24/168265124.db2.gz WWPKRXOOVICNJY-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 AFAARN COc1ccc2cc(C)cc(C)c2n1 65337484 168265166 /nfs/dbraw/zinc/26/51/66/168265166.db2.gz OOJIMLXKNINTPP-UHFFFAOYSA-N 0 0 187.242 2.860 50 0 in-vitro AFAARN COc1ccc2ccccc2c1O 34596626 168265260 /nfs/dbraw/zinc/26/52/60/168265260.db2.gz QVIKUAVXSRNDPS-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 AFAARN COc1ccc2cccc(C)c2n1 65337478 168265302 /nfs/dbraw/zinc/26/53/02/168265302.db2.gz YBPVXEYERZMYNR-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 in-vitro AFAARN COc1ccc2ccc(C=O)cc2c1 39119980 168265326 /nfs/dbraw/zinc/26/53/26/168265326.db2.gz MLFCHYYDLUDPLW-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 AFAARN COc1ccc2cc(Cl)ncc2c1 88189348 168265374 /nfs/dbraw/zinc/26/53/74/168265374.db2.gz WIINAUXTZQCUEC-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1ccc2c(c1C)CCCC2 4700747 168265408 /nfs/dbraw/zinc/26/54/08/168265408.db2.gz NJOJUKGAHCDZNW-UHFFFAOYSA-N 0 0 176.259 2.882 50 0 AFAARN COc1ccc2ccc(C)nc2c1 32099639 168265483 /nfs/dbraw/zinc/26/54/83/168265483.db2.gz QEVADHKTNBIYSD-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 in-vitro AFAARN COc1ccc2cccc(C=O)c2c1 13548077 168265506 /nfs/dbraw/zinc/26/55/06/168265506.db2.gz WYDUFXRPFJPXGH-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 in-vitro AFAARN COc1ccc2cc(OC)ccc2c1 404369 168265514 /nfs/dbraw/zinc/26/55/14/168265514.db2.gz AHKDVDYNDXGFPP-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 in-vitro AFAARN COc1ccc2ccccc2c1C=O 1410772 168265536 /nfs/dbraw/zinc/26/55/36/168265536.db2.gz YIQGLTKAOHRZOL-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 AFAARN COc1ccc2cc(C(C)=O)oc2c1 2004862 168265559 /nfs/dbraw/zinc/26/55/59/168265559.db2.gz HRRSGAXMWLEMKX-UHFFFAOYSA-N 0 0 190.198 2.644 50 0 AFAARN COc1ccc2ccsc2c1 34111479 168265729 /nfs/dbraw/zinc/26/57/29/168265729.db2.gz WGDVDMKNSDCNGB-UHFFFAOYSA-N 0 0 164.229 2.910 50 0 in-vitro AFAARN COc1ccc2ccnc(Cl)c2c1 38540268 168265810 /nfs/dbraw/zinc/26/58/10/168265810.db2.gz SSBMOLGNIQJGPF-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1ccc2[nH]c(C(F)F)nc2c1 78946270 168266000 /nfs/dbraw/zinc/26/60/00/168266000.db2.gz NHYCXXOUHKKMEB-UHFFFAOYSA-N 0 0 198.172 2.509 50 0 AFAARN COc1ccc2sc(C)nc2c1 284237 168266034 /nfs/dbraw/zinc/26/60/34/168266034.db2.gz SAQMNBWVOKYKPZ-UHFFFAOYSA-N 0 0 179.244 2.613 50 0 in-vitro AFAARN COc1ccc2nccc(C)c2c1 394923 168266056 /nfs/dbraw/zinc/26/60/56/168266056.db2.gz MBVGYFIYXWVPQY-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 biogenic,in-vitro AFAARN COc1ccc2nc(Cl)ccc2c1 2569830 168266063 /nfs/dbraw/zinc/26/60/63/168266063.db2.gz ZFEJTYQUWRVCFW-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1ccc2nccc(Cl)c2c1 393989 168266084 /nfs/dbraw/zinc/26/60/84/168266084.db2.gz BEOVBLPXVFICSP-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1ccc2nc(C)ccc2c1 157422 168266196 /nfs/dbraw/zinc/26/61/96/168266196.db2.gz NAGJQQFMJKMXJQ-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 in-vitro AFAARN COc1ccc2sccc2c1 2385507 168266226 /nfs/dbraw/zinc/26/62/26/168266226.db2.gz YUCSRVKBVKJMNH-UHFFFAOYSA-N 0 0 164.229 2.910 50 0 AFAARN COc1cccc(-c2ccccc2)n1 47211956 168266374 /nfs/dbraw/zinc/26/63/74/168266374.db2.gz KIOFCYRHFIMVPM-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 in-vitro AFAARN COc1ccc2sc(Cl)nc2c1 3866479 168266431 /nfs/dbraw/zinc/26/64/31/168266431.db2.gz UUERHMFUYYXLRE-UHFFFAOYSA-N 0 0 199.662 2.958 50 0 in-vitro AFAARN COc1cccc(-c2cccnc2)c1 6713769 168266438 /nfs/dbraw/zinc/26/64/38/168266438.db2.gz HLBOAQSKBNNHMW-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 AFAARN COc1ccc2cnc(Cl)cc2c1 95628495 168266508 /nfs/dbraw/zinc/26/65/08/168266508.db2.gz JVYQLLUOCTXIIY-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1ccc2oc(C)cc2c1 3010397 168266641 /nfs/dbraw/zinc/26/66/41/168266641.db2.gz IKUBQGOYKPKCKQ-UHFFFAOYSA-N 0 0 162.188 2.750 50 0 biogenic,in-vitro AFAARN COc1ccc2oc(C(C)=O)cc2c1 2016143 168266665 /nfs/dbraw/zinc/26/66/65/168266665.db2.gz DZOXPAYEAYNYMA-UHFFFAOYSA-N 0 0 190.198 2.644 50 0 in-vitro AFAARN COc1ccc2cnc(C)cc2c1 3848045 168266680 /nfs/dbraw/zinc/26/66/80/168266680.db2.gz IRFSFYPWBSAISE-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 AFAARN COc1cccc(-c2cccc(N)c2)c1 2574103 168266742 /nfs/dbraw/zinc/26/67/42/168266742.db2.gz FTMWHDFYWZAJNW-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1ccc2nc(Cl)sc2c1 1707774 168266772 /nfs/dbraw/zinc/26/67/72/168266772.db2.gz FVUFTABOJFRHSU-UHFFFAOYSA-N 0 0 199.662 2.958 50 0 in-vitro AFAARN COc1ccc2sc(C=O)cc2c1 77028844 168266782 /nfs/dbraw/zinc/26/67/82/168266782.db2.gz BUOLMHIRVKNQJJ-UHFFFAOYSA-N 0 0 192.239 2.722 50 0 in-vitro AFAARN COc1ccc2occ(C(C)=O)c2c1 433303 168266824 /nfs/dbraw/zinc/26/68/24/168266824.db2.gz HPOZQZRTVYGUIS-UHFFFAOYSA-N 0 0 190.198 2.644 50 0 in-vitro AFAARN COc1cccc(-c2ccc(N)cc2)c1 2574119 168266894 /nfs/dbraw/zinc/26/68/94/168266894.db2.gz OSWFIVFLDKOXQC-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1ccc2oc(SC)nc2c1 34925157 168266918 /nfs/dbraw/zinc/26/69/18/168266918.db2.gz FBSWJOYWWDMCCG-UHFFFAOYSA-N 0 0 195.243 2.558 50 0 in-vitro AFAARN COc1cccc(-c2ccsc2)n1 45028396 168266963 /nfs/dbraw/zinc/26/69/63/168266963.db2.gz WVHFUUUDQZFCHT-UHFFFAOYSA-N 0 0 191.255 2.819 50 0 AFAARN COc1cccc(-c2cscn2)c1 1520210 168267064 /nfs/dbraw/zinc/26/70/64/168267064.db2.gz RJKPLTGRSPEYOQ-UHFFFAOYSA-N 0 0 191.255 2.819 50 0 in-vitro AFAARN COc1ccc2nc(C)sc2c1 388189 168267076 /nfs/dbraw/zinc/26/70/76/168267076.db2.gz DYHLJSUORLPGNT-UHFFFAOYSA-N 0 0 179.244 2.613 50 0 AFAARN COc1cccc(-c2ccco2)c1 72194440 168267096 /nfs/dbraw/zinc/26/70/96/168267096.db2.gz PAUCRMQZRWUPMC-UHFFFAOYSA-N 0 0 174.199 2.955 50 0 AFAARN COc1cccc(-c2ccccc2N)c1 2574091 168267113 /nfs/dbraw/zinc/26/71/13/168267113.db2.gz JMQIDJIQNGOLKM-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1cccc(-c2nccs2)c1 41205241 168267127 /nfs/dbraw/zinc/26/71/27/168267127.db2.gz ZBFVVNZCRMFPGO-UHFFFAOYSA-N 0 0 191.255 2.819 50 0 AFAARN COc1ccc2nc3c(cc2c1)CCC3 71773967 168267133 /nfs/dbraw/zinc/26/71/33/168267133.db2.gz ALALOZWTYRLYCP-UHFFFAOYSA-N 0 0 199.253 2.732 50 0 AFAARN COc1cccc(C(C)(C)C)c1 33836363 168267628 /nfs/dbraw/zinc/26/76/28/168267628.db2.gz IPGSPXKLIPOGON-UHFFFAOYSA-N 0 0 164.248 2.993 50 0 in-vitro AFAARN COc1cccc(C(=O)C2CCC2)c1 2514304 168267741 /nfs/dbraw/zinc/26/77/41/168267741.db2.gz POTRUZKTQWJPMV-UHFFFAOYSA-N 0 0 190.242 2.678 50 0 AFAARN COc1cccc(C(F)(F)F)c1 1556214 168267746 /nfs/dbraw/zinc/26/77/46/168267746.db2.gz XHONYVFDZSPELQ-UHFFFAOYSA-N 0 0 176.137 2.714 50 0 in-vitro AFAARN COc1cccc(C(F)(F)F)c1F 2382255 168267908 /nfs/dbraw/zinc/26/79/08/168267908.db2.gz YZZDEYSCSPZMIG-UHFFFAOYSA-N 0 0 194.127 2.853 50 0 in-vitro AFAARN COc1cccc(CC(F)(F)F)c1 91361872 168267979 /nfs/dbraw/zinc/26/79/79/168267979.db2.gz VIVFXXWMQAGXDI-UHFFFAOYSA-N 0 0 190.164 2.800 50 0 AFAARN COc1cccc(C(=O)C(C)(C)C)c1 2514223 168268140 /nfs/dbraw/zinc/26/81/40/168268140.db2.gz IPTMKVLYPISCRA-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 in-vitro AFAARN COc1cccc(C(=O)C(C)C)c1 37463931 168268222 /nfs/dbraw/zinc/26/82/22/168268222.db2.gz NINIAUCIBWCJSG-UHFFFAOYSA-N 0 0 178.231 2.534 50 0 AFAARN COc1cccc(C(C)C)c1OC 391499 168268286 /nfs/dbraw/zinc/26/82/86/168268286.db2.gz IIGQJVPNNAYQFV-UHFFFAOYSA-N 0 0 180.247 2.827 50 0 AFAARN COc1cccc(C(C)C)c1 4798710 168268312 /nfs/dbraw/zinc/26/83/12/168268312.db2.gz HWINBBUYLKWIBO-UHFFFAOYSA-N 0 0 150.221 2.819 50 0 AFAARN COc1cccc(NC(C)C)c1 19772158 168268708 /nfs/dbraw/zinc/26/87/08/168268708.db2.gz ZZUXLTWVONQPEI-UHFFFAOYSA-N 0 0 165.236 2.516 50 0 in-vitro AFAARN COc1cccc(F)c1SC 95147705 168269181 /nfs/dbraw/zinc/26/91/81/168269181.db2.gz NLTVGNWZGZHEMC-UHFFFAOYSA-N 0 0 172.224 2.556 50 0 AFAARN COc1cccc(CSC)c1 95740324 168269446 /nfs/dbraw/zinc/26/94/46/168269446.db2.gz JXDLCWWJEZQZIW-UHFFFAOYSA-N 0 0 168.261 2.558 50 0 AFAARN COc1cccc(Cl)c1C(C)=O 91302182 168269628 /nfs/dbraw/zinc/26/96/28/168269628.db2.gz BTNKHLHHSHJZHD-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN COc1cccc(Cl)c1C 403412 168269823 /nfs/dbraw/zinc/26/98/23/168269823.db2.gz LTVRGAWOEOKGJZ-UHFFFAOYSA-N 0 0 156.612 2.657 50 0 AFAARN COc1cccc([C@@H](O)C(C)(C)C)c1 37465606 168270593 /nfs/dbraw/zinc/27/05/93/168270593.db2.gz SWXBWSDLBPOHFE-LLVKDONJSA-N 0 0 194.274 2.775 50 0 in-vitro AFAARN COc1cccc([C@@H]2C=CCCC2)n1 45028381 168270601 /nfs/dbraw/zinc/27/06/01/168270601.db2.gz DCLCQYQWQBBVGY-SNVBAGLBSA-N 0 0 189.258 2.914 50 0 AFAARN COc1cccc(NCC(C)C)c1 19964007 168271320 /nfs/dbraw/zinc/27/13/20/168271320.db2.gz CAFZMKMGDSLQQY-UHFFFAOYSA-N 0 0 179.263 2.763 50 0 in-vitro AFAARN COc1cccc([C@@H]2CCC(=O)C2)c1 32008210 168271366 /nfs/dbraw/zinc/27/13/66/168271366.db2.gz ARRFLEJFTVGOPN-SNVBAGLBSA-N 0 0 190.242 2.532 50 0 AFAARN COc1cccc(OC(F)(F)F)c1 2382172 168271498 /nfs/dbraw/zinc/27/14/98/168271498.db2.gz OKSRAPDSZKICKZ-UHFFFAOYSA-N 0 0 192.136 2.594 50 0 in-vitro AFAARN COc1cccc([C@H]2CCC(=O)C2)c1 32008211 168272009 /nfs/dbraw/zinc/27/20/09/168272009.db2.gz ARRFLEJFTVGOPN-JTQLQIEISA-N 0 0 190.242 2.532 50 0 AFAARN COc1cccc2c(=S)[nH]ccc12 36657715 168272218 /nfs/dbraw/zinc/27/22/18/168272218.db2.gz KWTNGSPQRHWOJG-UHFFFAOYSA-N 0 0 191.255 2.906 50 0 AFAARN COc1cccc([C@H]2C=CCCC2)n1 45028380 168272804 /nfs/dbraw/zinc/27/28/04/168272804.db2.gz DCLCQYQWQBBVGY-JTQLQIEISA-N 0 0 189.258 2.914 50 0 AFAARN COc1cccc([C@H](O)C(C)(C)C)c1 37465608 168272836 /nfs/dbraw/zinc/27/28/36/168272836.db2.gz SWXBWSDLBPOHFE-NSHDSACASA-N 0 0 194.274 2.775 50 0 in-vitro AFAARN COc1cccc2c1NCC[C@@H]2C 83963876 168273667 /nfs/dbraw/zinc/27/36/67/168273667.db2.gz VUNLJCWLGKBGBA-QMMMGPOBSA-N 0 0 177.247 2.614 50 0 in-vitro AFAARN COc1cccc2c(C=O)cccc12 34604410 168273711 /nfs/dbraw/zinc/27/37/11/168273711.db2.gz GZQNWVZECIRJHP-UHFFFAOYSA-N 0 0 186.210 2.661 50 0 in-vitro AFAARN COc1cccc2c(O)cccc12 20274655 168274009 /nfs/dbraw/zinc/27/40/09/168274009.db2.gz WLZPYTDCBHITRF-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 in-vitro AFAARN COc1cccc2c(Cl)ccnc12 2243050 168274073 /nfs/dbraw/zinc/27/40/73/168274073.db2.gz LCYDNBWXXPOMQL-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1cccc2c(C)ccnc12 16363126 168274202 /nfs/dbraw/zinc/27/42/02/168274202.db2.gz CGLOSACZKHEASF-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 AFAARN COc1cccc2c1NCC[C@H]2C 83963875 168274362 /nfs/dbraw/zinc/27/43/62/168274362.db2.gz VUNLJCWLGKBGBA-MRVPVSSYSA-N 0 0 177.247 2.614 50 0 in-vitro AFAARN COc1cccc2c(OC)cccc12 348798 168274420 /nfs/dbraw/zinc/27/44/20/168274420.db2.gz ANCSPRJFGGDREM-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 in-vitro AFAARN COc1cccc2c(Cl)nccc12 42379404 168274572 /nfs/dbraw/zinc/27/45/72/168274572.db2.gz DVHOIKSDQCZHOV-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1cccc2c1CCCC2 8580188 168274821 /nfs/dbraw/zinc/27/48/21/168274821.db2.gz OXXFHUMKHSSUNG-UHFFFAOYSA-N 0 0 162.232 2.574 50 0 in-vitro AFAARN COc1cccc2ccccc12 1686999 168274990 /nfs/dbraw/zinc/27/49/90/168274990.db2.gz NQMUGNMMFTYOHK-UHFFFAOYSA-N 0 0 158.200 2.848 50 0 AFAARN COc1cccc2ccnc(Cl)c12 34161736 168275302 /nfs/dbraw/zinc/27/53/02/168275302.db2.gz VWDQQTNERKDLQH-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN COc1cccc2nc(C)sc12 16778532 168275378 /nfs/dbraw/zinc/27/53/78/168275378.db2.gz ULNOESYCOCNVQV-UHFFFAOYSA-N 0 0 179.244 2.613 50 0 AFAARN COc1cccc2nc(Cl)ccc12 95093378 168275482 /nfs/dbraw/zinc/27/54/82/168275482.db2.gz ACMDJXKHEUGSIS-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1ccccc1-c1ccco1 72194439 168275561 /nfs/dbraw/zinc/27/55/61/168275561.db2.gz LMQMMAGGXIJZFY-UHFFFAOYSA-N 0 0 174.199 2.955 50 0 AFAARN COc1cccc2nccc(C)c12 38478336 168275679 /nfs/dbraw/zinc/27/56/79/168275679.db2.gz GJEPJSJPOFNPKH-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 AFAARN COc1ccccc1-c1cccc(N)c1 2574102 168275717 /nfs/dbraw/zinc/27/57/17/168275717.db2.gz STGKTIFPGDMGOG-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1ccccc1-c1cccnc1 6713889 168275761 /nfs/dbraw/zinc/27/57/61/168275761.db2.gz HWWPLQGCHSVXQY-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 AFAARN COc1ccccc1-c1ccc(N)cc1 2574118 168275765 /nfs/dbraw/zinc/27/57/65/168275765.db2.gz VPUUSIRSYXBBJA-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1cccc2cc(C)cnc12 34202307 168275769 /nfs/dbraw/zinc/27/57/69/168275769.db2.gz HKEAUNIJRGMLRM-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 AFAARN COc1cccc2sc(Cl)nc12 2455690 168275842 /nfs/dbraw/zinc/27/58/42/168275842.db2.gz MCCTXJVKIFYBJV-UHFFFAOYSA-N 0 0 199.662 2.958 50 0 in-vitro AFAARN COc1cccc2ccc(C)nc12 399224 168276070 /nfs/dbraw/zinc/27/60/70/168276070.db2.gz OQXVXPBDSJQYRR-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 in-vitro AFAARN COc1cccc2cccc(OC)c12 392751 168276181 /nfs/dbraw/zinc/27/61/81/168276181.db2.gz QRPDMEIIZPOYED-UHFFFAOYSA-N 0 0 188.226 2.857 50 0 AFAARN COc1cccc2cc(C(C)=O)oc12 156175 168276198 /nfs/dbraw/zinc/27/61/98/168276198.db2.gz MUUMFANQVPWPFY-UHFFFAOYSA-N 0 0 190.198 2.644 50 0 biogenic,in-vitro AFAARN COc1ccccc1-c1cscn1 1520207 168276450 /nfs/dbraw/zinc/27/64/50/168276450.db2.gz IOBSUAYXQWXKNF-UHFFFAOYSA-N 0 0 191.255 2.819 50 0 in-vitro AFAARN COc1cccc2sccc12 39255786 168276502 /nfs/dbraw/zinc/27/65/02/168276502.db2.gz YPOBRGLUEDOCKJ-UHFFFAOYSA-N 0 0 164.229 2.910 50 0 AFAARN COc1cccc2ccc(Cl)nc12 231970 168276538 /nfs/dbraw/zinc/27/65/38/168276538.db2.gz IYADVMNJDHMUBV-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1ccccc1-c1ccccc1N 333788 168276570 /nfs/dbraw/zinc/27/65/70/168276570.db2.gz ZSGCLJMSDWOQAM-UHFFFAOYSA-N 0 0 199.253 2.944 50 0 in-vitro AFAARN COc1cccc2nc(C)ccc12 34484447 168276573 /nfs/dbraw/zinc/27/65/73/168276573.db2.gz OQPWQOOLGQWRAL-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 in-vitro AFAARN COc1ccccc1[C@H](O)CC(C)C 32008955 168277667 /nfs/dbraw/zinc/27/76/67/168277667.db2.gz WYYHBYUPCJFKBQ-LLVKDONJSA-N 0 0 194.274 2.775 50 0 in-vitro AFAARN COc1ccnc(-c2ccccc2)c1 47211964 168278369 /nfs/dbraw/zinc/27/83/69/168278369.db2.gz OXUCGUHGNJQWMT-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 in-vitro AFAARN COc1ccnc2cc(Cl)ccc12 1431432 168280024 /nfs/dbraw/zinc/28/00/24/168280024.db2.gz MJPWEOSCYPTWIC-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN COc1ccnc2ccc(C)cc12 6420866 168280549 /nfs/dbraw/zinc/28/05/49/168280549.db2.gz DTKDECMXVFQCGW-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 AFAARN COc1cnc(Cl)c2ccccc12 37638665 168280913 /nfs/dbraw/zinc/28/09/13/168280913.db2.gz MZWRTCSTQRDWGM-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1cncc(-c2ccccc2)c1 47211962 168281410 /nfs/dbraw/zinc/28/14/10/168281410.db2.gz AJKQNXMXZIIQRJ-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 in-vitro AFAARN COc1nc(Cl)cc2ccccc12 48523237 168284060 /nfs/dbraw/zinc/28/40/60/168284060.db2.gz SNAJJTHVSPRNKF-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN COc1nc2c(Cl)cccc2s1 389882 168285065 /nfs/dbraw/zinc/28/50/65/168285065.db2.gz XQWPDHWIZIUXDD-UHFFFAOYSA-N 0 0 199.662 2.958 50 0 AFAARN COc1ncccc1-c1ccccc1 47211950 168289088 /nfs/dbraw/zinc/28/90/88/168289088.db2.gz NXQVPFXJWOSNOU-UHFFFAOYSA-N 0 0 185.226 2.757 50 0 AFAARN COc1sccc1Br 38916656 168289794 /nfs/dbraw/zinc/28/97/94/168289794.db2.gz ROFXCQFBPVZYIH-UHFFFAOYSA-N 0 0 193.065 2.519 50 0 in-vitro AFAARN CSC(SC)[Si](C)(C)C 195885961 168297199 /nfs/dbraw/zinc/29/71/99/168297199.db2.gz QEPMPXAUMUWNNO-UHFFFAOYSA-N 0 0 180.414 2.916 50 0 AFAARN CSC(=S)OCc1ccccc1 400592 168297432 /nfs/dbraw/zinc/29/74/32/168297432.db2.gz NAZXZBSNTIBZDV-UHFFFAOYSA-N 0 0 198.312 2.851 50 0 AFAARN CSCC(=O)c1ccc(C)cc1C 38064000 168298199 /nfs/dbraw/zinc/29/81/99/168298199.db2.gz JSCATHLFUYGARU-UHFFFAOYSA-N 0 0 194.299 2.849 50 0 AFAARN CSC1CCCCC1 2579160 168298291 /nfs/dbraw/zinc/29/82/91/168298291.db2.gz QQBIOCGHCKNYGP-UHFFFAOYSA-N 0 0 130.256 2.682 50 0 AFAARN CSCC(=O)c1ccc(C)cc1 38063986 168299199 /nfs/dbraw/zinc/29/91/99/168299199.db2.gz FRIKWYMXIUDUFM-UHFFFAOYSA-N 0 0 180.272 2.541 50 0 AFAARN CSCCCCCSC 1615603 168299880 /nfs/dbraw/zinc/29/98/80/168299880.db2.gz AHJYQSDQHJYGCW-UHFFFAOYSA-N 0 0 164.339 2.883 50 0 AFAARN CSCc1cccc(F)c1 39284746 168303846 /nfs/dbraw/zinc/30/38/46/168303846.db2.gz QEBJQIFOGSVZNM-UHFFFAOYSA-N 0 0 156.225 2.689 50 0 AFAARN CSCc1ccnc(Cl)c1 50165669 168303939 /nfs/dbraw/zinc/30/39/39/168303939.db2.gz HVUMBZCXOMLMQH-UHFFFAOYSA-N 0 0 173.668 2.598 50 0 in-vitro AFAARN CSCc1ccc(Cl)nc1 38063453 168304321 /nfs/dbraw/zinc/30/43/21/168304321.db2.gz BAADUTXORNOKIP-UHFFFAOYSA-N 0 0 173.668 2.598 50 0 in-vitro AFAARN CSCc1ccc(Cl)c(N)c1 38063597 168304984 /nfs/dbraw/zinc/30/49/84/168304984.db2.gz NDOJWFPFRAPRIS-UHFFFAOYSA-N 0 0 187.695 2.785 50 0 in-vitro AFAARN CSCc1cc(N)ccc1Cl 38063598 168304994 /nfs/dbraw/zinc/30/49/94/168304994.db2.gz JOFQKJUMJKHFMD-UHFFFAOYSA-N 0 0 187.695 2.785 50 0 AFAARN CSCc1cnc(Cl)s1 1393650 168305059 /nfs/dbraw/zinc/30/50/59/168305059.db2.gz FHXJTKLXLNZKNC-UHFFFAOYSA-N 0 0 179.697 2.660 50 0 AFAARN CSCc1ccc(C)cc1 33364594 168305068 /nfs/dbraw/zinc/30/50/68/168305068.db2.gz LMWQBORWKRUWCL-UHFFFAOYSA-N 0 0 152.262 2.858 50 0 AFAARN CSCc1ccc(F)cc1 2507453 168305177 /nfs/dbraw/zinc/30/51/77/168305177.db2.gz GJVVFBQVYNPXAD-UHFFFAOYSA-N 0 0 156.225 2.689 50 0 AFAARN CSCc1ccccc1 1674080 168305189 /nfs/dbraw/zinc/30/51/89/168305189.db2.gz OFQPKKGMNWASPN-UHFFFAOYSA-N 0 0 138.235 2.550 50 0 endogenous,in-man AFAARN CSCc1ccccc1F 78219763 168305373 /nfs/dbraw/zinc/30/53/73/168305373.db2.gz FOGHZMQAJSGQEZ-UHFFFAOYSA-N 0 0 156.225 2.689 50 0 AFAARN CS[C@@H](C)C(=O)c1ccc(C)cc1 38064071 168306199 /nfs/dbraw/zinc/30/61/99/168306199.db2.gz NYUUBSVOQJHROD-VIFPVBQESA-N 0 0 194.299 2.929 50 0 AFAARN CS[C@@H](C)C(=O)c1ccccc1 38064029 168306378 /nfs/dbraw/zinc/30/63/78/168306378.db2.gz AVUUKRQVJGLPCY-QMMMGPOBSA-N 0 0 180.272 2.621 50 0 AFAARN CS[C@@H](C)c1cccc(N)c1 40908696 168306641 /nfs/dbraw/zinc/30/66/41/168306641.db2.gz OSTQWAREBXRUSD-ZETCQYMHSA-N 0 0 167.277 2.693 50 0 in-vitro AFAARN CS[C@@H](C)C(=O)c1ccc(F)cc1 38063997 168306771 /nfs/dbraw/zinc/30/67/71/168306771.db2.gz QFBFUVGDEGJNHR-ZETCQYMHSA-N 0 0 198.262 2.760 50 0 AFAARN CS[C@H](C)c1cccc(N)c1 40908697 168307357 /nfs/dbraw/zinc/30/73/57/168307357.db2.gz OSTQWAREBXRUSD-SSDOTTSWSA-N 0 0 167.277 2.693 50 0 in-vitro AFAARN CS[C@H](C)C(=O)c1ccccc1 38064030 168307486 /nfs/dbraw/zinc/30/74/86/168307486.db2.gz AVUUKRQVJGLPCY-MRVPVSSYSA-N 0 0 180.272 2.621 50 0 AFAARN CS[C@H](C)C(=O)c1ccc(C)cc1 38064070 168308025 /nfs/dbraw/zinc/30/80/25/168308025.db2.gz NYUUBSVOQJHROD-SECBINFHSA-N 0 0 194.299 2.929 50 0 AFAARN CS[C@H](C)C(=O)c1ccc(F)cc1 38063998 168308282 /nfs/dbraw/zinc/30/82/82/168308282.db2.gz QFBFUVGDEGJNHR-SSDOTTSWSA-N 0 0 198.262 2.760 50 0 AFAARN CSc1cc(C(F)(F)F)ns1 34512273 168308871 /nfs/dbraw/zinc/30/88/71/168308871.db2.gz UAJBAKVWZYOTTP-UHFFFAOYSA-N 0 0 199.222 2.884 50 0 AFAARN CSc1ccc(-c2cc[nH]n2)cc1 26511181 168308900 /nfs/dbraw/zinc/30/89/00/168308900.db2.gz ABAXDZCPRLKVEN-UHFFFAOYSA-N 0 0 190.271 2.799 50 0 AFAARN CSc1cc(Cl)ncc1F 95616438 168309062 /nfs/dbraw/zinc/30/90/62/168309062.db2.gz SRPJSZORWMCZPH-UHFFFAOYSA-N 0 0 177.631 2.596 50 0 AFAARN CSc1cc(N)ccc1Cl 83824735 168309104 /nfs/dbraw/zinc/30/91/04/168309104.db2.gz HHCNLVDSVIDHKJ-UHFFFAOYSA-N 0 0 173.668 2.644 50 0 AFAARN CSc1c(N)cccc1Cl 32299692 168309143 /nfs/dbraw/zinc/30/91/43/168309143.db2.gz WYILPFRFCVIKAK-UHFFFAOYSA-N 0 0 173.668 2.644 50 0 in-vitro AFAARN CSc1c[nH]c2ccccc12 91692821 168309185 /nfs/dbraw/zinc/30/91/85/168309185.db2.gz TVHHOXFINVVIIT-UHFFFAOYSA-N 0 0 163.245 2.890 50 0 AFAARN CSc1cc(F)c(F)cc1F 38537546 168309508 /nfs/dbraw/zinc/30/95/08/168309508.db2.gz XHRKZFKNYGRFIQ-UHFFFAOYSA-N 0 0 178.178 2.826 50 0 in-vitro AFAARN CSc1cc(Cl)ccc1N 32197452 168309616 /nfs/dbraw/zinc/30/96/16/168309616.db2.gz NLHVIGLOUSDNOG-UHFFFAOYSA-N 0 0 173.668 2.644 50 0 AFAARN CSc1cc(C)c(O)c(C)c1 1596884 168309639 /nfs/dbraw/zinc/30/96/39/168309639.db2.gz MGOOYXDTXUPBTC-UHFFFAOYSA-N 0 0 168.261 2.731 50 0 AFAARN CSc1cc(C)c(N)c(C)c1 34278442 168309650 /nfs/dbraw/zinc/30/96/50/168309650.db2.gz WDFWZGUOMCIPCI-UHFFFAOYSA-N 0 0 167.277 2.608 50 0 AFAARN CSc1cc(-c2ccccc2)[nH]n1 5211232 168309905 /nfs/dbraw/zinc/30/99/05/168309905.db2.gz GWFPTEIQBSEGIF-UHFFFAOYSA-N 0 0 190.271 2.799 50 0 AFAARN CSc1cc(F)c(F)c(F)c1 95729800 168310099 /nfs/dbraw/zinc/31/00/99/168310099.db2.gz IWHGLLPBSQPTMK-UHFFFAOYSA-N 0 0 178.178 2.826 50 0 AFAARN CSc1ccc(C(C)=O)cc1F 38063737 168310397 /nfs/dbraw/zinc/31/03/97/168310397.db2.gz NNTGAWVZMJBMBV-UHFFFAOYSA-N 0 0 184.235 2.750 50 0 AFAARN CSc1ccc(C)cc1C(C)=O 1574705 168310443 /nfs/dbraw/zinc/31/04/43/168310443.db2.gz RXKKXLMQEKQPNB-UHFFFAOYSA-N 0 0 180.272 2.920 50 0 AFAARN CSc1ccc(F)cc1F 2511091 168310446 /nfs/dbraw/zinc/31/04/46/168310446.db2.gz JJNSBHOSUJNKBJ-UHFFFAOYSA-N 0 0 160.188 2.687 50 0 in-vitro AFAARN CSc1ccc(N)cc1Cl 5734592 168310523 /nfs/dbraw/zinc/31/05/23/168310523.db2.gz AIUFATMGALKMOI-UHFFFAOYSA-N 0 0 173.668 2.644 50 0 AFAARN CSc1ccc(Cl)c(N)c1 22012210 168310838 /nfs/dbraw/zinc/31/08/38/168310838.db2.gz PUQFMQYZZXOHPG-UHFFFAOYSA-N 0 0 173.668 2.644 50 0 AFAARN CSc1ccc(Cl)cc1N 159318 168311000 /nfs/dbraw/zinc/31/10/00/168311000.db2.gz RWUQNIPYCAHKMO-UHFFFAOYSA-N 0 0 173.668 2.644 50 0 in-vitro AFAARN CSc1ccc(C(C)=O)cc1 330143 168311122 /nfs/dbraw/zinc/31/11/22/168311122.db2.gz JECUZQLBQKNEMW-UHFFFAOYSA-N 0 0 166.245 2.611 50 0 in-vitro AFAARN CSc1ccc(F)cc1 403157 168311232 /nfs/dbraw/zinc/31/12/32/168311232.db2.gz XFUMHENRNCUHOH-UHFFFAOYSA-N 0 0 142.198 2.548 50 0 in-vitro AFAARN CSc1ccc(C)cc1 1693361 168311379 /nfs/dbraw/zinc/31/13/79/168311379.db2.gz VHILIAIEEYLJNA-UHFFFAOYSA-N 0 0 138.235 2.717 50 0 in-vitro AFAARN CSc1cccc(F)c1 2511053 168311781 /nfs/dbraw/zinc/31/17/81/168311781.db2.gz SQXSNYMCORGWCE-UHFFFAOYSA-N 0 0 142.198 2.548 50 0 in-vitro AFAARN CSc1cccc(SC)c1C=O 90668744 168311914 /nfs/dbraw/zinc/31/19/14/168311914.db2.gz BPTQRUHJHYYKCG-UHFFFAOYSA-N 0 0 198.312 2.943 50 0 AFAARN CSc1ccsc1C(C)=O 339003 168311977 /nfs/dbraw/zinc/31/19/77/168311977.db2.gz XMYLWGULCDKQTQ-UHFFFAOYSA-N 0 0 172.274 2.673 50 0 AFAARN CSc1ccc2cc[nH]c2c1 37625334 168312010 /nfs/dbraw/zinc/31/20/10/168312010.db2.gz XBTHQAKYJGTLRT-UHFFFAOYSA-N 0 0 163.245 2.890 50 0 AFAARN CSc1ccccc1C(C)=O 38063740 168312123 /nfs/dbraw/zinc/31/21/23/168312123.db2.gz BWAPAQBFRRLPCG-UHFFFAOYSA-N 0 0 166.245 2.611 50 0 in-vitro AFAARN CSc1cccc2cccnc12 76924 168312216 /nfs/dbraw/zinc/31/22/16/168312216.db2.gz MDHLUPGPSGUEAV-UHFFFAOYSA-N 0 0 175.256 2.957 50 0 AFAARN CSc1cccc(C)c1 2037525 168312222 /nfs/dbraw/zinc/31/22/22/168312222.db2.gz HCQVSQDSAZSABA-UHFFFAOYSA-N 0 0 138.235 2.717 50 0 AFAARN CSc1ccccc1C 1575715 168312243 /nfs/dbraw/zinc/31/22/43/168312243.db2.gz BHWJMPDCCDMCKC-UHFFFAOYSA-N 0 0 138.235 2.717 50 0 AFAARN CSc1ccc2[nH]ccc2c1 12650874 168312263 /nfs/dbraw/zinc/31/22/63/168312263.db2.gz SDCBCVSFFGUNSH-UHFFFAOYSA-N 0 0 163.245 2.890 50 0 in-vitro AFAARN CSc1ccc2c(c1)C(=O)CCC2 140404072 168312288 /nfs/dbraw/zinc/31/22/88/168312288.db2.gz DHCMOYMKKRXKBH-UHFFFAOYSA-N 0 0 192.283 2.928 50 0 in-vitro AFAARN CSc1ccccc1CC(C)=O 34583100 168312433 /nfs/dbraw/zinc/31/24/33/168312433.db2.gz ZVGPMCFSHYYVBH-UHFFFAOYSA-N 0 0 180.272 2.540 50 0 in-vitro AFAARN CSc1cccc(Cl)c1C=O 82005651 168312503 /nfs/dbraw/zinc/31/25/03/168312503.db2.gz DIHCMHQOKRZAQZ-UHFFFAOYSA-N 0 0 186.663 2.874 50 0 AFAARN CSc1ccccc1F 404215 168312511 /nfs/dbraw/zinc/31/25/11/168312511.db2.gz AYTSELVZWGHUEE-UHFFFAOYSA-N 0 0 142.198 2.548 50 0 in-vitro AFAARN CSc1ccc2c(c1)C(=O)CC2 34474420 168312754 /nfs/dbraw/zinc/31/27/54/168312754.db2.gz NHJZHQRRHNSFCH-UHFFFAOYSA-N 0 0 178.256 2.537 50 0 AFAARN CSc1ccc2nc(N)sc2c1 5141455 168312782 /nfs/dbraw/zinc/31/27/82/168312782.db2.gz GOZAEIXYKHDTMD-UHFFFAOYSA-N 0 0 196.300 2.600 50 0 AFAARN CSc1ccc2c(c1)CCCC2=O 34438543 168312836 /nfs/dbraw/zinc/31/28/36/168312836.db2.gz XPSKUTFYLZCTCZ-UHFFFAOYSA-N 0 0 192.283 2.928 50 0 in-vitro AFAARN CSc1cccc2sc(N)nc12 26422407 168312975 /nfs/dbraw/zinc/31/29/75/168312975.db2.gz BPFNFLNMAZXZRJ-UHFFFAOYSA-N 0 0 196.300 2.600 50 0 AFAARN CSc1cccc2c1C(=O)CC2 43214701 168313154 /nfs/dbraw/zinc/31/31/54/168313154.db2.gz HOGUTLVSENJJJP-UHFFFAOYSA-N 0 0 178.256 2.537 50 0 AFAARN CSc1nc2cc(C)c(C)cc2[nH]1 1635565 168313462 /nfs/dbraw/zinc/31/34/62/168313462.db2.gz MJLLMYGVZRECFX-UHFFFAOYSA-N 0 0 192.287 2.902 50 0 AFAARN CSc1nc(-c2ccccc2)c[nH]1 39345093 168313498 /nfs/dbraw/zinc/31/34/98/168313498.db2.gz SCDFQOARUYGTJV-UHFFFAOYSA-N 0 0 190.271 2.799 50 0 in-vitro AFAARN CSc1nc(Cl)cc(Cl)n1 119524 168313500 /nfs/dbraw/zinc/31/35/00/168313500.db2.gz FCMLONIWOAGZJX-UHFFFAOYSA-N 0 0 195.074 2.505 50 0 in-vitro AFAARN CSc1nc2cc(C)ccc2[nH]1 5818404 168313634 /nfs/dbraw/zinc/31/36/34/168313634.db2.gz CSBXMMFTIUOIHE-UHFFFAOYSA-N 0 0 178.260 2.593 50 0 AFAARN CSc1cnc(Cl)c(C)c1 95616441 168313736 /nfs/dbraw/zinc/31/37/36/168313736.db2.gz KMKFRHMIDLVVRV-UHFFFAOYSA-N 0 0 173.668 2.765 50 0 AFAARN CSc1nc2ccc(N)cc2s1 161318 168313834 /nfs/dbraw/zinc/31/38/34/168313834.db2.gz GYCJZSAIEMSFAV-UHFFFAOYSA-N 0 0 196.300 2.600 50 0 in-vitro AFAARN CSc1cnc(Cl)nc1Cl 1685273 168313913 /nfs/dbraw/zinc/31/39/13/168313913.db2.gz PQLHCTKAQZYUMI-UHFFFAOYSA-N 0 0 195.074 2.505 50 0 in-vitro AFAARN CSc1nc(C)c2cc(C)oc2n1 198251 168313944 /nfs/dbraw/zinc/31/39/44/168313944.db2.gz LDFVVXAGANVICU-UHFFFAOYSA-N 0 0 194.259 2.562 50 0 AFAARN CSc1nc2c(s1)CCCC2 71773974 168314336 /nfs/dbraw/zinc/31/43/36/168314336.db2.gz JMIHZQAANSBEKN-UHFFFAOYSA-N 0 0 185.317 2.744 50 0 AFAARN CSc1nc2cc(C)ccc2n1C 432164 168314521 /nfs/dbraw/zinc/31/45/21/168314521.db2.gz IRGIZPUPSWFOCF-UHFFFAOYSA-N 0 0 192.287 2.604 50 0 AFAARN CSc1nc2cc(N)ccc2s1 45237567 168314601 /nfs/dbraw/zinc/31/46/01/168314601.db2.gz BPOCGNSJHFKXDY-UHFFFAOYSA-N 0 0 196.300 2.600 50 0 AFAARN CSc1cnc(Cl)c(Cl)n1 95630101 168314868 /nfs/dbraw/zinc/31/48/68/168314868.db2.gz QZXHEYFNVBYHRD-UHFFFAOYSA-N 0 0 195.074 2.505 50 0 in-vitro AFAARN CSc1nc(C)nc2ccccc12 35822644 168315309 /nfs/dbraw/zinc/31/53/09/168315309.db2.gz XVVUFHKVQZEEJZ-UHFFFAOYSA-N 0 0 190.271 2.660 50 0 AFAARN CSc1nc2ccc(O)cc2s1 40450056 168315328 /nfs/dbraw/zinc/31/53/28/168315328.db2.gz IAQHORMPRYVLJX-UHFFFAOYSA-N 0 0 197.284 2.724 50 0 AFAARN CSc1cncc(SC)c1 39236537 168315348 /nfs/dbraw/zinc/31/53/48/168315348.db2.gz JHIPPVMKHQKIOR-UHFFFAOYSA-N 0 0 171.290 2.525 50 0 in-vitro AFAARN CSc1nc2ccccc2nc1C 32906035 168315910 /nfs/dbraw/zinc/31/59/10/168315910.db2.gz NLOCLVQVBIIVDC-UHFFFAOYSA-N 0 0 190.271 2.660 50 0 AFAARN CSc1ncc(Cl)nc1Cl 230570893 168315932 /nfs/dbraw/zinc/31/59/32/168315932.db2.gz PQLRMONOENCBFX-UHFFFAOYSA-N 0 0 195.074 2.505 50 0 in-vitro AFAARN CSc1ncnc2sc(C)cc12 6728829 168316200 /nfs/dbraw/zinc/31/62/00/168316200.db2.gz HOASDGCNODVMOU-UHFFFAOYSA-N 0 0 196.300 2.722 50 0 AFAARN CSc1nc2ccccc2o1 4822976 168316346 /nfs/dbraw/zinc/31/63/46/168316346.db2.gz CBXAWZGFEDZKFR-UHFFFAOYSA-N 0 0 165.217 2.550 50 0 in-vitro AFAARN CSc1ncc(Cl)c(Cl)n1 34261167 168316602 /nfs/dbraw/zinc/31/66/02/168316602.db2.gz JATIYCWFOYRIEM-UHFFFAOYSA-N 0 0 195.074 2.505 50 0 in-vitro AFAARN CSc1nnc(-c2cccs2)o1 74543 168317047 /nfs/dbraw/zinc/31/70/47/168317047.db2.gz JTTNWOJVVRLMTO-UHFFFAOYSA-N 0 0 198.272 2.520 50 0 AFAARN CSc1sc(C)cc1C=O 251270 168317578 /nfs/dbraw/zinc/31/75/78/168317578.db2.gz WMHMBBVVMMDATQ-UHFFFAOYSA-N 0 0 172.274 2.591 50 0 AFAARN CSc1nnc(C2CCCCC2)o1 41383826 168318380 /nfs/dbraw/zinc/31/83/80/168318380.db2.gz XOQGASWGRQNLNZ-UHFFFAOYSA-N 0 0 198.291 2.839 50 0 AFAARN C[C@@H](C1CCCCC1)[C@@H](C)O 3132834 168331205 /nfs/dbraw/zinc/33/12/05/168331205.db2.gz PDNDYBJRFPLDPP-RKDXNWHRSA-N 0 0 156.269 2.584 50 0 AFAARN C[C@@H](CC1OCCO1)CC(C)(C)C 492500 168335568 /nfs/dbraw/zinc/33/55/68/168335568.db2.gz AUTULYGUYGPRMN-VIFPVBQESA-N 0 0 186.295 2.822 50 0 AFAARN C[C@@H](CCO)c1c[nH]c2ccccc12 38643877 168339885 /nfs/dbraw/zinc/33/98/85/168339885.db2.gz DBLCQDJUAPOYPD-VIFPVBQESA-N 0 0 189.258 2.654 50 0 in-vitro AFAARN C[C@@H](CCO)CCc1ccccc1 2149467 168339951 /nfs/dbraw/zinc/33/99/51/168339951.db2.gz OXYRENDGHPGWKV-LLVKDONJSA-N 0 0 178.275 2.638 50 0 biogenic AFAARN C[C@@H](CO)CC1CCCCC1 34478921 168348391 /nfs/dbraw/zinc/34/83/91/168348391.db2.gz FROCGBFQIWUEGD-SECBINFHSA-N 0 0 156.269 2.585 50 0 in-vitro AFAARN C[C@@H](CO)c1ccc2ccccc2c1 34278717 168352584 /nfs/dbraw/zinc/35/25/84/168352584.db2.gz ZWXFVNCTKLTZEZ-JTQLQIEISA-N 0 0 186.254 2.936 50 0 AFAARN Cc1nc(-c2ccc(N)cc2)oc1C 4245411 168929961 /nfs/dbraw/zinc/92/99/61/168929961.db2.gz NBZPXKWVHMSYOR-UHFFFAOYSA-N 0 0 188.230 2.541 50 0 in-vitro AFAARN C[C@@H](NC=O)c1ccc2ccccc2c1 38534582 168378837 /nfs/dbraw/zinc/37/88/37/168378837.db2.gz UAKUACVJZBWEFO-SNVBAGLBSA-N 0 0 199.253 2.647 50 0 AFAARN C[C@@H](NC=O)c1cccc2ccccc12 33806258 168379186 /nfs/dbraw/zinc/37/91/86/168379186.db2.gz LBUNPZWRXVWADJ-SNVBAGLBSA-N 0 0 199.253 2.647 50 0 in-vitro AFAARN C[C@@H](NO)c1ccc2ccccc2c1 6744150 168383130 /nfs/dbraw/zinc/38/31/30/168383130.db2.gz FXXGFKZGWPEIDO-SECBINFHSA-N 0 0 187.242 2.880 50 0 in-vitro AFAARN C[C@@H](Nc1ccccn1)c1ccco1 3885555 168386118 /nfs/dbraw/zinc/38/61/18/168386118.db2.gz USNHDBZHLJXKIW-SECBINFHSA-N 0 0 188.230 2.848 50 0 in-vitro AFAARN C[C@@H](Nc1ccccc1)C1CC1 1044036 168386247 /nfs/dbraw/zinc/38/62/47/168386247.db2.gz MONKBMHEHLHYQX-SECBINFHSA-N 0 0 161.248 2.897 50 0 AFAARN C[C@@H](Nc1ncccn1)c1ccccc1 20022551 168387108 /nfs/dbraw/zinc/38/71/08/168387108.db2.gz BBARSZOTGRLDPD-SNVBAGLBSA-N 0 0 199.257 2.650 50 0 AFAARN C[C@@H](O)C(C)(C)Cc1ccccc1 2166074 168387139 /nfs/dbraw/zinc/38/71/39/168387139.db2.gz IKPBBBOULQXHTE-SNVBAGLBSA-N 0 0 178.275 2.636 50 0 AFAARN C[C@@H](O)CC(C)(C)c1ccccc1 2032329 168388539 /nfs/dbraw/zinc/38/85/39/168388539.db2.gz NCYQVRNLBAYSLE-SNVBAGLBSA-N 0 0 178.275 2.735 50 0 AFAARN C[C@@H](O)CC12CC3CC(CC(C3)C1)C2 3897087 168389227 /nfs/dbraw/zinc/38/92/27/168389227.db2.gz QWTWAILYRPEELS-HIVKSXORSA-N 0 0 194.318 2.974 50 0 AFAARN C[C@@H](O)C1CCC(C)(C)CC1 83255211 168389534 /nfs/dbraw/zinc/38/95/34/168389534.db2.gz NGXBBGBKSFZOCF-MRVPVSSYSA-N 0 0 156.269 2.584 50 0 in-vitro AFAARN C[C@@H](O)C12CC3CC(CC(C3)C1)C2 3864426 168389776 /nfs/dbraw/zinc/38/97/76/168389776.db2.gz YALBLVPSPRKDJI-AAWJQDODSA-N 0 0 180.291 2.584 50 0 biogenic,in-vitro AFAARN C[C@@H](O)CCC1CCCCC1 6036257 168390197 /nfs/dbraw/zinc/39/01/97/168390197.db2.gz ZBLQQRZVKHLRBF-SECBINFHSA-N 0 0 156.269 2.728 50 0 AFAARN C[C@@H](O)CCc1ccc(Cl)cc1 43656693 168391729 /nfs/dbraw/zinc/39/17/29/168391729.db2.gz NMHKGZZVRRFXJO-MRVPVSSYSA-N 0 0 184.666 2.653 50 0 AFAARN C[C@@H](O)c1ccc(C(F)(F)F)cc1 2579184 168398613 /nfs/dbraw/zinc/39/86/13/168398613.db2.gz YMXIDIAEXNLCFT-ZCFIWIBFSA-N 0 0 190.164 2.759 50 0 in-vitro AFAARN C[C@@H](O)[C@H](C)C1CCCCC1 3132835 168398747 /nfs/dbraw/zinc/39/87/47/168398747.db2.gz PDNDYBJRFPLDPP-DTWKUNHWSA-N 0 0 156.269 2.584 50 0 AFAARN C[C@@H](O)c1cc(Cl)ccc1F 72283927 168398866 /nfs/dbraw/zinc/39/88/66/168398866.db2.gz JVLFRWYYFHKPPT-RXMQYKEDSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN C[C@@H](O)c1ccc(-n2cccc2)cc1 1393544 168398892 /nfs/dbraw/zinc/39/88/92/168398892.db2.gz IADAUMAMSILNIE-SNVBAGLBSA-N 0 0 187.242 2.531 50 0 AFAARN C[C@@H](O)c1ccc(Cl)cc1F 15442486 168399238 /nfs/dbraw/zinc/39/92/38/168399238.db2.gz SFYMSCDTIQQNLH-RXMQYKEDSA-N 0 0 174.602 2.532 50 0 AFAARN C[C@@H](O)c1ccc(Cl)c(F)c1 15442467 168399274 /nfs/dbraw/zinc/39/92/74/168399274.db2.gz CFEKSJQGYVLAET-RXMQYKEDSA-N 0 0 174.602 2.532 50 0 AFAARN C[C@@H](O)c1c(F)cccc1Cl 41199015 168399744 /nfs/dbraw/zinc/39/97/44/168399744.db2.gz XOKZEMDWMJPKRO-RXMQYKEDSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN C[C@@H](O)c1cc2ccccc2s1 15780859 168399967 /nfs/dbraw/zinc/39/99/67/168399967.db2.gz UEPZZRRTVYYLEX-SSDOTTSWSA-N 0 0 178.256 2.955 50 0 AFAARN C[C@@H](O)c1ccc2ccccc2c1 1038916 168401089 /nfs/dbraw/zinc/40/10/89/168401089.db2.gz AXRKCRWZRKETCK-SECBINFHSA-N 0 0 172.227 2.893 50 0 in-vitro AFAARN C[C@@H](O)c1ccc2c3c(cccc13)CC2 6037129 168401733 /nfs/dbraw/zinc/40/17/33/168401733.db2.gz JFIVWGWRMWJZHT-SECBINFHSA-N 0 0 198.265 2.992 50 0 AFAARN C[C@@H](O)c1csc2ccccc12 39366319 168401735 /nfs/dbraw/zinc/40/17/35/168401735.db2.gz KZOMPPGAMFPYDX-SSDOTTSWSA-N 0 0 178.256 2.955 50 0 AFAARN C[C@@H](Oc1ccccc1)c1ccno1 3017439 168402845 /nfs/dbraw/zinc/40/28/45/168402845.db2.gz KDIXMMFXEOAPSC-SECBINFHSA-N 0 0 189.214 2.815 50 0 AFAARN C[C@@H]1C(=O)CC[C@@H]1c1ccccc1 39248822 168406244 /nfs/dbraw/zinc/40/62/44/168406244.db2.gz UXTDNGANGCBAHL-ONGXEEELSA-N 0 0 174.243 2.769 50 0 biogenic AFAARN C[C@@H]1CC(=O)c2[nH]c3ccccc3c2C1 32158158 168411874 /nfs/dbraw/zinc/41/18/74/168411874.db2.gz AAXIFVWYYPKXLW-QMMMGPOBSA-N 0 0 199.253 2.933 50 0 AFAARN C[C@@H]1CC(=O)c2ccccc2S1 32174469 168411930 /nfs/dbraw/zinc/41/19/30/168411930.db2.gz YSYYFHVHCXBCCS-SSDOTTSWSA-N 0 0 178.256 2.754 50 0 in-vitro AFAARN C[C@@H]1CC(C)(C)C[C@@](C)(O)C1 17418145 168412452 /nfs/dbraw/zinc/41/24/52/168412452.db2.gz GIRORVJONOZELH-SCZZXKLOSA-N 0 0 156.269 2.584 50 0 AFAARN C[C@@H]1CCC(=O)c2ccccc21 3860625 168412642 /nfs/dbraw/zinc/41/26/42/168412642.db2.gz SRLHDEROUKFEMJ-MRVPVSSYSA-N 0 0 160.216 2.767 50 0 in-vitro AFAARN C[C@@H]1CCCCCCC1=O 4530432 168413163 /nfs/dbraw/zinc/41/31/63/168413163.db2.gz MJFJFHJQZCMMKL-MRVPVSSYSA-N 0 0 140.226 2.546 50 0 AFAARN C[C@@H]1CCC[C@@H](C)C1 1699543 168423973 /nfs/dbraw/zinc/42/39/73/168423973.db2.gz SGVUHPSBDNVHKL-HTQZYQBOSA-N 0 0 112.216 2.833 50 0 in-vitro AFAARN C[C@@H]1CCC[C@]2(C)C[C@H]12 71785503 168428225 /nfs/dbraw/zinc/42/82/25/168428225.db2.gz QOWCBKMQPRAPGD-IWSPIJDZSA-N 0 0 124.227 2.833 50 0 AFAARN C[C@@H]1CCNc2ccccc21 5319889 168434890 /nfs/dbraw/zinc/43/48/90/168434890.db2.gz OXNZWCYNCDWCJA-MRVPVSSYSA-N 0 0 147.221 2.606 50 0 in-vitro AFAARN C[C@@H]1CC[C@@H](C)C(C)(C)C1=O 3074768 168436032 /nfs/dbraw/zinc/43/60/32/168436032.db2.gz GVDYGYUYWPAHKB-HTQZYQBOSA-N 0 0 154.253 2.648 50 0 AFAARN C[C@@H]1CC[C@@]2(C)C=C[C@@H]12 216366887 168440942 /nfs/dbraw/zinc/44/09/42/168440942.db2.gz UBSPRHXDBYWHEW-VGMNWLOBSA-N 0 0 122.211 2.609 50 0 AFAARN C[C@@H]1CC[C@]23[C@@H](O)C=C[C@]2(C)CC[C@@H]13 71786342 168443356 /nfs/dbraw/zinc/44/33/56/168443356.db2.gz SEJBLZONSIHCLJ-MOLYVOAJSA-N 0 0 192.302 2.750 50 0 AFAARN C[C@@H]1CCc2c(F)cccc2C1=O 71488991 168444028 /nfs/dbraw/zinc/44/40/28/168444028.db2.gz FLDTXNMPWCQWKQ-SSDOTTSWSA-N 0 0 178.206 2.591 50 0 in-vitro AFAARN C[C@@H]1CC[C@]2(C)C=C[C@H]12 71785516 168444046 /nfs/dbraw/zinc/44/40/46/168444046.db2.gz UBSPRHXDBYWHEW-IWSPIJDZSA-N 0 0 122.211 2.609 50 0 AFAARN C[C@@H]1CNc2ccc(Cl)cc2O1 84767895 168457790 /nfs/dbraw/zinc/45/77/90/168457790.db2.gz MNCYCJSKIJWGKE-ZCFIWIBFSA-N 0 0 183.638 2.533 50 0 AFAARN C[C@@H]1CNc2cccc(Cl)c2O1 62520314 168458817 /nfs/dbraw/zinc/45/88/17/168458817.db2.gz KMCYRJUINMFXIX-ZCFIWIBFSA-N 0 0 183.638 2.533 50 0 in-vitro AFAARN C[C@@H]1C[C@H]2CCCC[C@@H]2CC1=O 4787300 168479238 /nfs/dbraw/zinc/47/92/38/168479238.db2.gz MHEYINGBKKDJJK-OPRDCNLKSA-N 0 0 166.264 2.792 50 0 AFAARN C[C@@H]1C[C@H]2[C@@H](CC1=O)[C@H]1CC[C@@H]2C1 3882817 168479315 /nfs/dbraw/zinc/47/93/15/168479315.db2.gz VWFXPROOUAWFEE-NZFPMDFQSA-N 0 0 178.275 2.648 50 0 biogenic AFAARN C[C@@H]1Cc2c(Cl)cccc2C1=O 34484524 168480968 /nfs/dbraw/zinc/48/09/68/168480968.db2.gz GWIBOQWKJXOKME-ZCFIWIBFSA-N 0 0 180.634 2.715 50 0 AFAARN C[C@@H]1Cc2cc(Cl)ccc2N1 71484192 168481040 /nfs/dbraw/zinc/48/10/40/168481040.db2.gz LFMPGQVKFLTDCT-ZCFIWIBFSA-N 0 0 167.639 2.697 50 0 in-vitro AFAARN C[C@@H]1Cc2cc(Cl)ccc2C1=O 40442713 168481288 /nfs/dbraw/zinc/48/12/88/168481288.db2.gz RNMXBENXOQYACE-ZCFIWIBFSA-N 0 0 180.634 2.715 50 0 AFAARN C[C@@H]1Cc2cccc(Cl)c2O1 36379901 168481377 /nfs/dbraw/zinc/48/13/77/168481377.db2.gz ZWDZBFAYCSFELE-ZCFIWIBFSA-N 0 0 168.623 2.663 50 0 in-vitro AFAARN C[C@@H]1Nc2ccccc2S[C@@H]1C 72314259 168486610 /nfs/dbraw/zinc/48/66/10/168486610.db2.gz RFRWCQZPTDJSPQ-JGVFFNPUSA-N 0 0 179.288 2.981 50 0 in-vitro AFAARN C[C@@H]1Nc2ccccc2S[C@H]1C 72314257 168486644 /nfs/dbraw/zinc/48/66/44/168486644.db2.gz RFRWCQZPTDJSPQ-YUMQZZPRSA-N 0 0 179.288 2.981 50 0 in-vitro AFAARN C[C@@]12CC=CC[C@]1(C)C2 60312469 168504475 /nfs/dbraw/zinc/50/44/75/168504475.db2.gz DKXJATMXWODFGX-DTORHVGOSA-N 0 0 122.211 2.753 50 0 AFAARN C[C@@]1(c2ccccc2)CCC(=O)C1 34179657 168504681 /nfs/dbraw/zinc/50/46/81/168504681.db2.gz RGOAWKBPBSKZML-GFCCVEGCSA-N 0 0 174.243 2.697 50 0 in-vitro AFAARN C[C@@]12C=C[C@@]1(C)CCC2 71785511 168505069 /nfs/dbraw/zinc/50/50/69/168505069.db2.gz NGOCDHGOXBABES-RKDXNWHRSA-N 0 0 122.211 2.753 50 0 AFAARN C[C@@]12Nc3ccccc3[C@@]1(C)CCO2 804410 168505383 /nfs/dbraw/zinc/50/53/83/168505383.db2.gz VMUKXPKOVINFFM-NEPJUHHUSA-N 0 0 189.258 2.506 50 0 AFAARN C[C@@]12CCO[C@@]1(C)Nc1ccccc12 804409 168505573 /nfs/dbraw/zinc/50/55/73/168505573.db2.gz VMUKXPKOVINFFM-NWDGAFQWSA-N 0 0 189.258 2.506 50 0 AFAARN C[C@H](NC=O)c1cccc2ccccc12 33806257 168564449 /nfs/dbraw/zinc/56/44/49/168564449.db2.gz LBUNPZWRXVWADJ-JTQLQIEISA-N 0 0 199.253 2.647 50 0 in-vitro AFAARN C[C@H](Nc1ccccc1)C1CC1 1044035 168570781 /nfs/dbraw/zinc/57/07/81/168570781.db2.gz MONKBMHEHLHYQX-VIFPVBQESA-N 0 0 161.248 2.897 50 0 AFAARN C[C@H](Nc1ncccn1)c1ccccc1 20022554 168572318 /nfs/dbraw/zinc/57/23/18/168572318.db2.gz BBARSZOTGRLDPD-JTQLQIEISA-N 0 0 199.257 2.650 50 0 AFAARN C[C@H](O)C12CC3CC(CC(C3)C1)C2 3864425 168574883 /nfs/dbraw/zinc/57/48/83/168574883.db2.gz YALBLVPSPRKDJI-JKJWBTBISA-N 0 0 180.291 2.584 50 0 biogenic,in-vitro AFAARN C[C@H](O)C1CCC(C)(C)CC1 83255172 168574953 /nfs/dbraw/zinc/57/49/53/168574953.db2.gz NGXBBGBKSFZOCF-QMMMGPOBSA-N 0 0 156.269 2.584 50 0 in-vitro AFAARN C[C@H](O)c1cc(Cl)ccc1F 72283924 168584487 /nfs/dbraw/zinc/58/44/87/168584487.db2.gz JVLFRWYYFHKPPT-YFKPBYRVSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN C[C@H](O)c1ccc2c(c1)CCCC2 12506482 168586294 /nfs/dbraw/zinc/58/62/94/168586294.db2.gz ZZAIKACKOJSLBZ-VIFPVBQESA-N 0 0 176.259 2.619 50 0 in-vitro AFAARN C[C@H](O)c1ccc(F)c(Cl)c1 2541338 168586681 /nfs/dbraw/zinc/58/66/81/168586681.db2.gz RGGSPHGSOUBBIC-YFKPBYRVSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN C[C@H](Oc1ccccc1)c1ccno1 3017436 168588153 /nfs/dbraw/zinc/58/81/53/168588153.db2.gz KDIXMMFXEOAPSC-VIFPVBQESA-N 0 0 189.214 2.815 50 0 AFAARN C[C@H]1C(=O)CC[C@@H]1c1ccccc1 39168444 168591746 /nfs/dbraw/zinc/59/17/46/168591746.db2.gz UXTDNGANGCBAHL-KOLCDFICSA-N 0 0 174.243 2.769 50 0 biogenic AFAARN C[C@H]1C=C[C@@H]2[C@H](C1)C2(C)C 60272347 168594156 /nfs/dbraw/zinc/59/41/56/168594156.db2.gz LGNSZMLHOYDATP-YIZRAAEISA-N 0 0 136.238 2.855 50 0 AFAARN C[C@H]1CC(=O)[C@H]2CCCC[C@@H]2S1 4698339 168595370 /nfs/dbraw/zinc/59/53/70/168595370.db2.gz SFGSZMRVJPJBAX-XKSSXDPKSA-N 0 0 184.304 2.640 50 0 AFAARN C[C@H]1CC(C)(C)C[C@](C)(O)C1 17418154 168595746 /nfs/dbraw/zinc/59/57/46/168595746.db2.gz GIRORVJONOZELH-WCBMZHEXSA-N 0 0 156.269 2.584 50 0 AFAARN C[C@H]1CC(C)(C)C[C@@](C)(O)C1 17418148 168595995 /nfs/dbraw/zinc/59/59/95/168595995.db2.gz GIRORVJONOZELH-WPRPVWTQSA-N 0 0 156.269 2.584 50 0 AFAARN C[C@H]1CCC[C@@H](C)C1 49952252 168608103 /nfs/dbraw/zinc/60/81/03/168608103.db2.gz SGVUHPSBDNVHKL-OCAPTIKFSA-N 0 0 112.216 2.833 50 0 in-vitro AFAARN C[C@H]1CCCNc2ccccc21 59594009 168608494 /nfs/dbraw/zinc/60/84/94/168608494.db2.gz IMVHEPOFTIRWHU-VIFPVBQESA-N 0 0 161.248 2.996 50 0 in-vitro AFAARN C[C@H]1CCCc2cc(O)ccc21 4831108 168614328 /nfs/dbraw/zinc/61/43/28/168614328.db2.gz JXRTURJQVVCXIT-QMMMGPOBSA-N 0 0 162.232 2.832 50 0 AFAARN C[C@H]1CC[C@H](C)N1C(=O)OC(C)(C)C 43763973 168625894 /nfs/dbraw/zinc/62/58/94/168625894.db2.gz FZSBLLYQAULJDU-IUCAKERBSA-N 0 0 199.294 2.794 50 0 AFAARN C[C@H]1CCc2c(F)cccc2C1=O 71488992 168627080 /nfs/dbraw/zinc/62/70/80/168627080.db2.gz FLDTXNMPWCQWKQ-ZETCQYMHSA-N 0 0 178.206 2.591 50 0 in-vitro AFAARN C[C@H]1CN(c2ccccc2)N=C1Cl 98213552 168638075 /nfs/dbraw/zinc/63/80/75/168638075.db2.gz CMSMOAZNWIWJNL-QMMMGPOBSA-N 0 0 194.665 2.695 50 0 AFAARN C[C@H]1CNc2cc(Cl)ccc2O1 19769971 168643607 /nfs/dbraw/zinc/64/36/07/168643607.db2.gz CEDHFNZEZCCEMX-LURJTMIESA-N 0 0 183.638 2.533 50 0 AFAARN C[C@H]1CNc2cccc(Cl)c2O1 62520318 168644228 /nfs/dbraw/zinc/64/42/28/168644228.db2.gz KMCYRJUINMFXIX-LURJTMIESA-N 0 0 183.638 2.533 50 0 in-vitro AFAARN C[C@H]1Nc2ccccc2S[C@@H]1C 72314258 168670349 /nfs/dbraw/zinc/67/03/49/168670349.db2.gz RFRWCQZPTDJSPQ-HTQZYQBOSA-N 0 0 179.288 2.981 50 0 in-vitro AFAARN C[C@H]1Nc2ccccc2[C@H]1C 1691003 168670693 /nfs/dbraw/zinc/67/06/93/168670693.db2.gz NNPSOAOENINXMR-JGVFFNPUSA-N 0 0 147.221 2.604 50 0 AFAARN C[C@](O)(C1CCCCC1)C(F)(F)F 43367987 168682879 /nfs/dbraw/zinc/68/28/79/168682879.db2.gz UEJCTEPGOAHZNT-QMMMGPOBSA-N 0 0 196.212 2.880 50 0 in-vitro AFAARN C[C@](O)(C1CCCCC1)C1CC1 37380402 168683175 /nfs/dbraw/zinc/68/31/75/168683175.db2.gz AHTJNZRDJMUWKA-NSHDSACASA-N 0 0 168.280 2.728 50 0 in-vitro AFAARN C[C@]1(c2ccccc2)CCC(=O)C1 34179656 168690355 /nfs/dbraw/zinc/69/03/55/168690355.db2.gz RGOAWKBPBSKZML-LBPRGKRZSA-N 0 0 174.243 2.697 50 0 in-vitro AFAARN Cc1[nH]c(=S)nc2ccccc12 157635 168695886 /nfs/dbraw/zinc/69/58/86/168695886.db2.gz VSJBRYSRAMLVQU-UHFFFAOYSA-N 0 0 176.244 2.601 50 0 AFAARN Cc1[nH]c(=S)n(CC(C)C)c1C 4205467 168696348 /nfs/dbraw/zinc/69/63/48/168696348.db2.gz SKEGRXRYZCXTSK-UHFFFAOYSA-N 0 0 184.308 2.819 50 0 AFAARN Cc1[nH]c(=S)[nH]c1CC(C)C 4343018 168697509 /nfs/dbraw/zinc/69/75/09/168697509.db2.gz SWMKUDLMSPJJNA-UHFFFAOYSA-N 0 0 170.281 2.579 50 0 AFAARN Cc1c(Br)cccc1C=O 38866582 168705837 /nfs/dbraw/zinc/70/58/37/168705837.db2.gz HHVUFPUWPWOWOA-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN Cc1c(C)c(F)c(C)c(C)c1N 3121825 168706725 /nfs/dbraw/zinc/70/67/25/168706725.db2.gz OTZXMVFEAZECDY-UHFFFAOYSA-N 0 0 167.227 2.642 50 0 AFAARN Cc1c(C)n2c3c(cccc13)CC2 3124432 168706916 /nfs/dbraw/zinc/70/69/16/168706916.db2.gz HMDZEAHDWNDDRP-UHFFFAOYSA-N 0 0 171.243 2.814 50 0 AFAARN Cc1c(C=O)c(C)n(C(C)C)c1C 22122320 168707022 /nfs/dbraw/zinc/70/70/22/168707022.db2.gz HHEUTRSJEKMLCI-UHFFFAOYSA-N 0 0 179.263 2.807 50 0 AFAARN Cc1c(C=O)[nH]c2c(C)cccc12 13479953 168707246 /nfs/dbraw/zinc/70/72/46/168707246.db2.gz KFMJRJKKDWLVBF-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 in-vitro AFAARN Cc1c(C)c(C=O)c(C)c(C)c1C=O 270914 168707459 /nfs/dbraw/zinc/70/74/59/168707459.db2.gz PWVFZPCOVWTNCN-UHFFFAOYSA-N 0 0 190.242 2.545 50 0 AFAARN Cc1c(C=O)oc2ccc(F)cc12 15017103 168709186 /nfs/dbraw/zinc/70/91/86/168709186.db2.gz IILSMHPVXOCXOY-UHFFFAOYSA-N 0 0 178.162 2.693 50 0 in-vitro AFAARN Cc1c(C=O)oc2cc(F)ccc12 82321136 168709651 /nfs/dbraw/zinc/70/96/51/168709651.db2.gz VHGCMPFHNWMNQF-UHFFFAOYSA-N 0 0 178.162 2.693 50 0 in-vitro AFAARN Cc1c(Cl)ccc(F)c1F 66318883 168710305 /nfs/dbraw/zinc/71/03/05/168710305.db2.gz XSXTVWMCENIWEP-UHFFFAOYSA-N 0 0 162.566 2.927 50 0 AFAARN Cc1c(Cl)c(N)nn1C1CCCC1 20313698 168711239 /nfs/dbraw/zinc/71/12/39/168711239.db2.gz ZEMRIOZSMCQRGZ-UHFFFAOYSA-N 0 0 199.685 2.542 50 0 AFAARN Cc1c(Cl)cccc1N=S=O 6069048 168711249 /nfs/dbraw/zinc/71/12/49/168711249.db2.gz WDFSGTRWQNTXKB-UHFFFAOYSA-N 0 0 187.651 2.677 50 0 AFAARN Cc1c(Cl)ccc2ccc(N)nc12 70060490 168711505 /nfs/dbraw/zinc/71/15/05/168711505.db2.gz CBOIWBHSUDFVOM-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 in-vitro AFAARN Cc1c(Cl)[nH]c2ncccc12 66354309 168711593 /nfs/dbraw/zinc/71/15/93/168711593.db2.gz ACPYFEOHCDNPLJ-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN Cc1c(F)ccc2cccnc12 75838578 168712220 /nfs/dbraw/zinc/71/22/20/168712220.db2.gz RGAZGOSPJOIUEV-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN Cc1c(F)ccc(C=O)c1Cl 81991196 168712959 /nfs/dbraw/zinc/71/29/59/168712959.db2.gz PGJRBNFHJDSMPA-UHFFFAOYSA-N 0 0 172.586 2.600 50 0 AFAARN Cc1c(F)cc(F)c(C)c1F 2525721 168712986 /nfs/dbraw/zinc/71/29/86/168712986.db2.gz BCEDZJPANXVVPS-UHFFFAOYSA-N 0 0 160.138 2.721 50 0 in-vitro AFAARN Cc1c(F)ccc(F)c1Cl 66318941 168713000 /nfs/dbraw/zinc/71/30/00/168713000.db2.gz FKMLOQCUFPXYLI-UHFFFAOYSA-N 0 0 162.566 2.927 50 0 AFAARN Cc1c(F)c(F)c(F)c(F)c1F 1845705 168713053 /nfs/dbraw/zinc/71/30/53/168713053.db2.gz SXPRVMIZFRCAGC-UHFFFAOYSA-N 0 0 182.091 2.691 50 0 AFAARN Cc1c(F)ccc(F)c1C 2541340 168713241 /nfs/dbraw/zinc/71/32/41/168713241.db2.gz XPAQTSZVOILIGO-UHFFFAOYSA-N 0 0 142.148 2.582 50 0 in-vitro AFAARN Cc1c(F)ccc2cc[nH]c12 14985846 168713429 /nfs/dbraw/zinc/71/34/29/168713429.db2.gz NWXBSWUAWHBOSL-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN Cc1c(N)ccc(Cl)c1Cl 38537089 168714117 /nfs/dbraw/zinc/71/41/17/168714117.db2.gz NMIWDZYCBUCFON-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 in-vitro AFAARN Cc1c(N)cccc1COC(C)C 35649417 168714133 /nfs/dbraw/zinc/71/41/33/168714133.db2.gz VQKDSCWMZCIEGA-UHFFFAOYSA-N 0 0 179.263 2.502 50 0 in-vitro AFAARN Cc1c[nH]c2c(F)cccc12 82587517 168720243 /nfs/dbraw/zinc/72/02/43/168720243.db2.gz BFKQYSOWEAEHHN-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 AFAARN Cc1c[nH]c2cc(F)ccc12 60047449 168720501 /nfs/dbraw/zinc/72/05/01/168720501.db2.gz BKFGKRQBSCLQNL-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 AFAARN Cc1cc(-c2cccc(N)c2)sn1 82883692 168722135 /nfs/dbraw/zinc/72/21/35/168722135.db2.gz DDBXUBINDJUMMH-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 AFAARN Cc1cc(-c2cc[nH]n2)c(C)s1 13142191 168722706 /nfs/dbraw/zinc/72/27/06/168722706.db2.gz UIVURMHHAGJYAY-UHFFFAOYSA-N 0 0 178.260 2.755 50 0 AFAARN Cc1cc(-c2ccco2)ccc1O 65340199 168723218 /nfs/dbraw/zinc/72/32/18/168723218.db2.gz NNWNIOVDDGKYKX-UHFFFAOYSA-N 0 0 174.199 2.961 50 0 in-vitro AFAARN Cc1cc(-c2csc(N)n2)c(C)o1 20437408 168723634 /nfs/dbraw/zinc/72/36/34/168723634.db2.gz RIDPPBQSUDEXBU-UHFFFAOYSA-N 0 0 194.259 2.602 50 0 in-vitro AFAARN Cc1cc(C)c([C@H](C)O)c(C)c1 12506397 168740159 /nfs/dbraw/zinc/74/01/59/168740159.db2.gz GHPVPUABXGJRAW-JTQLQIEISA-N 0 0 164.248 2.665 50 0 in-vitro AFAARN Cc1cc(C)c([C@@H](C)O)c(C)c1 2576281 168740271 /nfs/dbraw/zinc/74/02/71/168740271.db2.gz GHPVPUABXGJRAW-SNVBAGLBSA-N 0 0 164.248 2.665 50 0 in-vitro AFAARN Cc1cc(C)c2c(c1)C(=O)CCC2 4528569 168740942 /nfs/dbraw/zinc/74/09/42/168740942.db2.gz UYJCNOMEGPDXMV-UHFFFAOYSA-N 0 0 174.243 2.822 50 0 in-vitro AFAARN Cc1cc(C)c2c(c1O)C(=O)C[C@H]2C 20283982 168742576 /nfs/dbraw/zinc/74/25/76/168742576.db2.gz YVJNWUQZZCVEOX-SSDOTTSWSA-N 0 0 190.242 2.699 50 0 AFAARN Cc1cc(C)c2cccnc2c1O 235897 168742674 /nfs/dbraw/zinc/74/26/74/168742674.db2.gz UKWMNFHGYXRSFQ-UHFFFAOYSA-N 0 0 173.215 2.557 50 0 in-vitro AFAARN Cc1cc(C)c2oc(C=O)cc2c1 39147854 168742800 /nfs/dbraw/zinc/74/28/00/168742800.db2.gz HVGQWIGNDNADOZ-UHFFFAOYSA-N 0 0 174.199 2.862 50 0 AFAARN Cc1cc(C)cc(-n2cccc2C=O)c1 2582733 168743460 /nfs/dbraw/zinc/74/34/60/168743460.db2.gz OOJNJVFOIGCHLC-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 in-vitro AFAARN Cc1cc(C)c2ccc(Cl)nc2n1 12933380 168743610 /nfs/dbraw/zinc/74/36/10/168743610.db2.gz HLCDGFNOHFBIMK-UHFFFAOYSA-N 0 0 192.649 2.900 50 0 in-vitro AFAARN Cc1cc(C)cc(C(=O)C2CC2)c1 2514279 168744105 /nfs/dbraw/zinc/74/41/05/168744105.db2.gz LFFWDNXVIRVMPW-UHFFFAOYSA-N 0 0 174.243 2.896 50 0 AFAARN Cc1cc(C)cc(NC(=O)C(C)C)c1 361750 168744726 /nfs/dbraw/zinc/74/47/26/168744726.db2.gz QPRKPRMEOCIUNC-UHFFFAOYSA-N 0 0 191.274 2.898 50 0 AFAARN Cc1cc(C)cc(Cl)c1 1846534 168744858 /nfs/dbraw/zinc/74/48/58/168744858.db2.gz FKKLHLZFSZGXBN-UHFFFAOYSA-N 0 0 140.613 2.957 50 0 in-vitro AFAARN Cc1cc(C)cc(NC(=O)C2CC2)c1 5535091 168745356 /nfs/dbraw/zinc/74/53/56/168745356.db2.gz ADMVFOFWGWYRRP-UHFFFAOYSA-N 0 0 189.258 2.652 50 0 AFAARN Cc1cc(C)n(Cc2ccccc2)n1 3164666 168747167 /nfs/dbraw/zinc/74/71/67/168747167.db2.gz DDCXNXMLCDHLEU-UHFFFAOYSA-N 0 0 186.258 2.548 50 0 in-vitro AFAARN Cc1cc(C)nc(-c2ccccc2)n1 1677601 168748357 /nfs/dbraw/zinc/74/83/57/168748357.db2.gz TVNUWBFICZWTRU-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 in-vitro AFAARN Cc1cc(C=O)cc(C)c1Cl 36532848 168750443 /nfs/dbraw/zinc/75/04/43/168750443.db2.gz YCEPDQODIYNDRQ-UHFFFAOYSA-N 0 0 168.623 2.769 50 0 in-vitro AFAARN Cc1cc(C=O)cc(C(F)(F)F)c1 77032107 168750656 /nfs/dbraw/zinc/75/06/56/168750656.db2.gz KFRRYUVXFZQWGS-UHFFFAOYSA-N 0 0 188.148 2.826 50 0 in-vitro AFAARN Cc1cc(C=O)ccc1C(F)(F)F 59134977 168750885 /nfs/dbraw/zinc/75/08/85/168750885.db2.gz QQRFRROHBKANIX-UHFFFAOYSA-N 0 0 188.148 2.826 50 0 in-vitro AFAARN Cc1cc(C=O)cc2c1OC(C)(C)C2 40545605 168751539 /nfs/dbraw/zinc/75/15/39/168751539.db2.gz FBJOEQPHTJSHFH-UHFFFAOYSA-N 0 0 190.242 2.521 50 0 AFAARN Cc1cc(CO)c(-c2ccccc2)o1 12370404 168757586 /nfs/dbraw/zinc/75/75/86/168757586.db2.gz VZFFMWAZPODJRX-UHFFFAOYSA-N 0 0 188.226 2.747 50 0 in-vitro AFAARN Cc1cc(Cl)cc(Cl)c1CO 263622800 168759309 /nfs/dbraw/zinc/75/93/09/168759309.db2.gz AZNLRWQGTCAQDK-UHFFFAOYSA-N 0 0 191.057 2.794 50 0 AFAARN Cc1cc(Cl)cc(C)c1C=O 83255448 168759750 /nfs/dbraw/zinc/75/97/50/168759750.db2.gz GRVCMDLDRVEOSY-UHFFFAOYSA-N 0 0 168.623 2.769 50 0 AFAARN Cc1cc(Cl)ccc1F 396111 168759804 /nfs/dbraw/zinc/75/98/04/168759804.db2.gz JOXXHDGUTVUBDL-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 in-vitro AFAARN Cc1cc(Cl)cc2c1CCC2=O 98178567 168759821 /nfs/dbraw/zinc/75/98/21/168759821.db2.gz CSLWWQQYWQOBAX-UHFFFAOYSA-N 0 0 180.634 2.777 50 0 in-vitro AFAARN Cc1cc(Cl)c2cccnc2n1 66323228 168759959 /nfs/dbraw/zinc/75/99/59/168759959.db2.gz ANAARUOUJJHNRR-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN Cc1cc(Cl)cc2sc(N)nc12 2455737 168760328 /nfs/dbraw/zinc/76/03/28/168760328.db2.gz DBZBJLJYSYHKJO-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 in-vitro AFAARN Cc1cc(Cl)c(N)c2cccnc12 32627551 168760369 /nfs/dbraw/zinc/76/03/69/168760369.db2.gz XRRXXLJYPHYOLT-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 in-vitro AFAARN Cc1cc(F)cc(Br)c1 2575705 168760676 /nfs/dbraw/zinc/76/06/76/168760676.db2.gz CTNFNUQREIIROB-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN Cc1cc(F)c2[nH]ccc2c1 39088358 168760831 /nfs/dbraw/zinc/76/08/31/168760831.db2.gz AORDVAXRGDICNT-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 AFAARN Cc1cc(F)c(F)c(F)c1F 55161496 168761022 /nfs/dbraw/zinc/76/10/22/168761022.db2.gz JDPAUQKBDYMQJK-UHFFFAOYSA-N 0 0 164.101 2.551 50 0 AFAARN Cc1cc(Cl)nc(C(C)C)n1 2584054 168761391 /nfs/dbraw/zinc/76/13/91/168761391.db2.gz PJCDNTVCCXJUAC-UHFFFAOYSA-N 0 0 170.643 2.562 50 0 AFAARN Cc1cc(Cl)nc2cc[nH]c12 43220704 168761659 /nfs/dbraw/zinc/76/16/59/168761659.db2.gz FHZBSORNJHMVPY-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1cc(F)c2ncccc2c1 12481222 168761823 /nfs/dbraw/zinc/76/18/23/168761823.db2.gz ZZYAIEIVYVLSSL-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN Cc1cc(F)c(F)c(Cl)c1 238525180 168761838 /nfs/dbraw/zinc/76/18/38/168761838.db2.gz WKPKEPXAOFMGCJ-UHFFFAOYSA-N 0 0 162.566 2.927 50 0 AFAARN Cc1cc(N)c(Cl)cc1Cl 1723254 168763891 /nfs/dbraw/zinc/76/38/91/168763891.db2.gz IGSFOXNHUBLZHU-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 AFAARN Cc1cc(N)cc(C(F)(F)F)c1F 91252185 168766073 /nfs/dbraw/zinc/76/60/73/168766073.db2.gz HNXLESNHAMSHBA-UHFFFAOYSA-N 0 0 193.143 2.735 50 0 AFAARN Cc1cc(N)ccc1C(F)(F)F 71790301 168766758 /nfs/dbraw/zinc/76/67/58/168766758.db2.gz YTMVUFIFISNHDB-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 in-vitro AFAARN Cc1cc(NCC(C)C)sn1 2735517 168772622 /nfs/dbraw/zinc/77/26/22/168772622.db2.gz UDFQKTJAEZKMDR-UHFFFAOYSA-N 0 0 170.281 2.519 50 0 AFAARN Cc1cc(O)c(OC(C)C)cc1F 261493654 168773401 /nfs/dbraw/zinc/77/34/01/168773401.db2.gz GPNSKMREEUIRHI-UHFFFAOYSA-N 0 0 184.210 2.627 50 0 AFAARN Cc1cc(O)cc(C(C)(C)C)c1 5765144 168774018 /nfs/dbraw/zinc/77/40/18/168774018.db2.gz JOISCPZYGOECQA-UHFFFAOYSA-N 0 0 164.248 2.998 50 0 AFAARN Cc1cc(OC(F)F)ccc1F 47203283 168775523 /nfs/dbraw/zinc/77/55/23/168775523.db2.gz KGQZFUZPAUWFMD-UHFFFAOYSA-N 0 0 176.137 2.736 50 0 AFAARN Cc1cc(OC(C)(C)C)ccc1N 31980157 168776117 /nfs/dbraw/zinc/77/61/17/168776117.db2.gz FKTSJBFQWWUQOH-UHFFFAOYSA-N 0 0 179.263 2.755 50 0 AFAARN Cc1cc([C@H](O)C2CC2)ccc1F 32007409 168783319 /nfs/dbraw/zinc/78/33/19/168783319.db2.gz YBUARYQDBOZGOK-LLVKDONJSA-N 0 0 180.222 2.578 50 0 in-vitro AFAARN Cc1cc2c(Cl)ncnc2s1 2505873 168785426 /nfs/dbraw/zinc/78/54/26/168785426.db2.gz NNEBWENPZIGRQK-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN Cc1cc2c(cc1C)C(=O)CCCO2 5744354 168787087 /nfs/dbraw/zinc/78/70/87/168787087.db2.gz GTEWXKXDPKAORN-UHFFFAOYSA-N 0 0 190.242 2.659 50 0 in-vitro AFAARN Cc1cc2cc(Cl)ccc2nc1N 32099229 168787663 /nfs/dbraw/zinc/78/76/63/168787663.db2.gz VHUGVEXJEVUWSZ-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 in-vitro AFAARN Cc1cc2c3ccc(C)n3ccn2c1 494068 168788561 /nfs/dbraw/zinc/78/85/61/168788561.db2.gz YBPCOOQNOUUYFG-UHFFFAOYSA-N 0 0 184.242 2.809 50 0 AFAARN Cc1cc2c(o1)CC(C)(C)CC2=O 1384944 168788672 /nfs/dbraw/zinc/78/86/72/168788672.db2.gz LWBLCNXAMSLQNW-UHFFFAOYSA-N 0 0 178.231 2.743 50 0 AFAARN Cc1cc2cccc(C=O)c2o1 20439423 168789290 /nfs/dbraw/zinc/78/92/90/168789290.db2.gz FLGRJCZFACGQIU-UHFFFAOYSA-N 0 0 160.172 2.554 50 0 AFAARN Cc1cc2cc[nH]c2cc1C 38881454 168789294 /nfs/dbraw/zinc/78/92/94/168789294.db2.gz VQSHETACGYAGAQ-UHFFFAOYSA-N 0 0 145.205 2.785 50 0 in-vitro AFAARN Cc1cc2ccncc2cc1F 40448850 168789883 /nfs/dbraw/zinc/78/98/83/168789883.db2.gz OIYKCANGVQTPQP-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 AFAARN Cc1cc2ccccc2cc1O 5765278 168790053 /nfs/dbraw/zinc/79/00/53/168790053.db2.gz MYRXDLASSYFCAC-UHFFFAOYSA-N 0 0 158.200 2.854 50 0 in-vitro AFAARN Cc1cc2cc[nH]c2cc1F 2243349 168790078 /nfs/dbraw/zinc/79/00/78/168790078.db2.gz RCLYGQSMHKSQCL-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN Cc1cc2ccc(Cl)nc2[nH]1 47818718 168790242 /nfs/dbraw/zinc/79/02/42/168790242.db2.gz HCVQDCUBIIQDCA-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN Cc1cc2nc(C)c(C)nc2cc1C 71511 168790413 /nfs/dbraw/zinc/79/04/13/168790413.db2.gz MRHHHYZFDDQAQL-UHFFFAOYSA-N 0 0 186.258 2.863 50 0 in-vitro AFAARN Cc1cc2cccc(F)c2[nH]1 34467262 168790479 /nfs/dbraw/zinc/79/04/79/168790479.db2.gz KGIYTULTJAPITB-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN Cc1cc2sc(N)nc2cc1Cl 4299005 168792376 /nfs/dbraw/zinc/79/23/76/168792376.db2.gz FFWBEOJHVGXEMJ-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 in-vitro AFAARN Cc1cc2ncnc(Cl)c2cc1C 95347609 168792526 /nfs/dbraw/zinc/79/25/26/168792526.db2.gz WIKQNBCDJYNKED-UHFFFAOYSA-N 0 0 192.649 2.900 50 0 in-vitro AFAARN Cc1ccc(-c2cc(C)[nH]n2)cc1 6187915 168793301 /nfs/dbraw/zinc/79/33/01/168793301.db2.gz GCBXABQYUJKQHX-UHFFFAOYSA-N 0 0 172.231 2.694 50 0 in-vitro AFAARN Cc1ccc(-c2ccc(N)nc2)cc1 22201004 168793616 /nfs/dbraw/zinc/79/36/16/168793616.db2.gz KKSNKMREWHGJFJ-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN Cc1ccc(-c2ccnc(C=O)c2)cc1 67801432 168794423 /nfs/dbraw/zinc/79/44/23/168794423.db2.gz TYTALFZGYDQCGZ-UHFFFAOYSA-N 0 0 197.237 2.870 50 0 AFAARN Cc1ccc(-c2ncc(C=O)s2)o1 40996492 168794603 /nfs/dbraw/zinc/79/46/03/168794603.db2.gz NUCZJWCEJJECPL-UHFFFAOYSA-N 0 0 193.227 2.524 50 0 in-vitro AFAARN Cc1ccc(-c2ncco2)cc1 39215764 168794915 /nfs/dbraw/zinc/79/49/15/168794915.db2.gz WHELBNUVILHIHT-UHFFFAOYSA-N 0 0 159.188 2.650 50 0 in-vitro AFAARN Cc1ccc(-c2ccon2)cc1 15442908 168795254 /nfs/dbraw/zinc/79/52/54/168795254.db2.gz BRTGAZAKSSGEBJ-UHFFFAOYSA-N 0 0 159.188 2.650 50 0 AFAARN Cc1ccc(-c2cnc(N)s2)cc1 570141 168795645 /nfs/dbraw/zinc/79/56/45/168795645.db2.gz BHSKUJCHFMAMKF-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1ccc(-c2cncc(C=O)c2)cc1 35630024 168795834 /nfs/dbraw/zinc/79/58/34/168795834.db2.gz ANPGUJZUWRYNKV-UHFFFAOYSA-N 0 0 197.237 2.870 50 0 in-vitro AFAARN Cc1ccc(-n2cccc2C=O)cc1 165484 168796670 /nfs/dbraw/zinc/79/66/70/168796670.db2.gz LASYAEOJPVQNFO-UHFFFAOYSA-N 0 0 185.226 2.598 50 0 in-vitro AFAARN Cc1ccc(C(=O)C2CCC2)o1 43609064 168798943 /nfs/dbraw/zinc/79/89/43/168798943.db2.gz CKPCACCHTNFSIW-UHFFFAOYSA-N 0 0 164.204 2.571 50 0 in-vitro AFAARN Cc1ccc(C(=O)C(F)(F)F)cc1 1726711 168799307 /nfs/dbraw/zinc/79/93/07/168799307.db2.gz DYILUJUELMWXAL-UHFFFAOYSA-N 0 0 188.148 2.740 50 0 in-vitro AFAARN Cc1ccc(C(=O)C2CCC2)cc1 1765924 168799529 /nfs/dbraw/zinc/79/95/29/168799529.db2.gz WLMXFDVNBWUEOP-UHFFFAOYSA-N 0 0 174.243 2.978 50 0 in-vitro AFAARN Cc1ccc(C(F)(F)F)c(C=O)c1 39712957 168801710 /nfs/dbraw/zinc/80/17/10/168801710.db2.gz ZXQHVZWHSXZEQV-UHFFFAOYSA-N 0 0 188.148 2.826 50 0 in-vitro AFAARN Cc1ccc(C(F)(F)F)cc1CO 2382311 168801760 /nfs/dbraw/zinc/80/17/60/168801760.db2.gz ZWDCFSFHZBKBMZ-UHFFFAOYSA-N 0 0 190.164 2.506 50 0 in-vitro AFAARN Cc1ccc(C(=O)c2ccc(C)o2)o1 43608974 168802055 /nfs/dbraw/zinc/80/20/55/168802055.db2.gz LZUHTHMSVAOAKS-UHFFFAOYSA-N 0 0 190.198 2.720 50 0 in-vitro AFAARN Cc1ccc(C(=O)c2ccccc2)cn1 45029050 168802292 /nfs/dbraw/zinc/80/22/92/168802292.db2.gz UFUMRCRPVJIJOL-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Cc1ccc(C(F)(F)F)o1 15442277 168802346 /nfs/dbraw/zinc/80/23/46/168802346.db2.gz DYXDJGFXCAAAHR-UHFFFAOYSA-N 0 0 150.099 2.607 50 0 in-vitro AFAARN Cc1ccc(C(F)(F)F)cc1C=O 37594115 168802497 /nfs/dbraw/zinc/80/24/97/168802497.db2.gz XFIZZVVBLXLTOD-UHFFFAOYSA-N 0 0 188.148 2.826 50 0 in-vitro AFAARN Cc1ccc(C(C)C)cc1NC=O 398353 168802595 /nfs/dbraw/zinc/80/25/95/168802595.db2.gz QISOIFZWVXZQOR-UHFFFAOYSA-N 0 0 177.247 2.687 50 0 AFAARN Cc1ccc(C(F)(F)F)cc1O 38529686 168802622 /nfs/dbraw/zinc/80/26/22/168802622.db2.gz CBWYZBGMPOIRBC-UHFFFAOYSA-N 0 0 176.137 2.719 50 0 AFAARN Cc1ccc(C(F)(F)F)c(CO)c1 39712958 168802639 /nfs/dbraw/zinc/80/26/39/168802639.db2.gz WZMOLCCNJJHAJQ-UHFFFAOYSA-N 0 0 190.164 2.506 50 0 AFAARN Cc1ccc(C(C)C)cc1N 1672953 168802644 /nfs/dbraw/zinc/80/26/44/168802644.db2.gz YKWALWNGEXPARQ-UHFFFAOYSA-N 0 0 149.237 2.701 50 0 in-vitro AFAARN Cc1ccc(C)c(C)c1C 1609579 168803451 /nfs/dbraw/zinc/80/34/51/168803451.db2.gz UOHMMEJUHBCKEE-UHFFFAOYSA-N 0 0 134.222 2.920 50 0 in-man AFAARN Cc1ccc(C)c(-n2ccc(C=O)c2)c1 2545433 168803927 /nfs/dbraw/zinc/80/39/27/168803927.db2.gz SZSXYGUOKDRSQD-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 in-vitro AFAARN Cc1ccc(C)c(C(=O)C2CC2)c1 1697381 168804111 /nfs/dbraw/zinc/80/41/11/168804111.db2.gz NRXRFPXXFISQQR-UHFFFAOYSA-N 0 0 174.243 2.896 50 0 in-vitro AFAARN Cc1ccc(C)c(NC(=O)C(C)C)c1 370525 168804548 /nfs/dbraw/zinc/80/45/48/168804548.db2.gz KLBSWLRQYMRRHY-UHFFFAOYSA-N 0 0 191.274 2.898 50 0 AFAARN Cc1ccc(C)c([C@@H](O)C2CC2)c1 2162272 168805130 /nfs/dbraw/zinc/80/51/30/168805130.db2.gz XNVLDOQNXQCBPD-LBPRGKRZSA-N 0 0 176.259 2.747 50 0 in-vitro AFAARN Cc1ccc(CC(=O)C(C)C)cc1 32006887 168809503 /nfs/dbraw/zinc/80/95/03/168809503.db2.gz RUTLCLHEAOPMKT-UHFFFAOYSA-N 0 0 176.259 2.763 50 0 in-vitro AFAARN Cc1ccc(CCC(=O)C2CC2)cc1 2516436 168810571 /nfs/dbraw/zinc/81/05/71/168810571.db2.gz OUAUZMGYEYWRTK-UHFFFAOYSA-N 0 0 188.270 2.907 50 0 AFAARN Cc1ccc(Cl)c(F)c1 2512526 168816931 /nfs/dbraw/zinc/81/69/31/168816931.db2.gz MHXNHUSVBYUTJL-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 in-vitro AFAARN Cc1ccc(Cl)c(C=O)c1F 1081539 168817497 /nfs/dbraw/zinc/81/74/97/168817497.db2.gz GGZOMBUJFMOEEZ-UHFFFAOYSA-N 0 0 172.586 2.600 50 0 in-vitro AFAARN Cc1ccc(Cc2cncc(O)c2)cc1 186791 168817751 /nfs/dbraw/zinc/81/77/51/168817751.db2.gz KYCPJLNOZCLSHX-UHFFFAOYSA-N 0 0 199.253 2.686 50 0 AFAARN Cc1ccc(Cl)c2sc(N)nc12 2455739 168817816 /nfs/dbraw/zinc/81/78/16/168817816.db2.gz KZDLRPCFYGSRNU-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 in-vitro AFAARN Cc1ccc(Cl)c2c[nH]nc12 75903317 168818106 /nfs/dbraw/zinc/81/81/06/168818106.db2.gz KKQGRCQZEJUHAJ-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN Cc1ccc(Cl)cc1[C@@H](C)O 40165638 168818708 /nfs/dbraw/zinc/81/87/08/168818708.db2.gz NVDCQPZPKZXHMI-SSDOTTSWSA-N 0 0 170.639 2.702 50 0 AFAARN Cc1ccc(F)c(Br)c1 389590 168818768 /nfs/dbraw/zinc/81/87/68/168818768.db2.gz QLRKALMVPCQTMU-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN Cc1ccc(F)c(OC(F)F)c1 47203288 168819504 /nfs/dbraw/zinc/81/95/04/168819504.db2.gz ABDBTECWTKULRG-UHFFFAOYSA-N 0 0 176.137 2.736 50 0 AFAARN Cc1ccc(F)c(C=O)c1Cl 157230 168819511 /nfs/dbraw/zinc/81/95/11/168819511.db2.gz CSYKEPRGLYWJCW-UHFFFAOYSA-N 0 0 172.586 2.600 50 0 in-vitro AFAARN Cc1ccc(Cl)cc1F 2242590 168819573 /nfs/dbraw/zinc/81/95/73/168819573.db2.gz MKFCYQTVSDCXAQ-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 in-vitro AFAARN Cc1ccc(F)c(OC(F)F)c1F 95215720 168819593 /nfs/dbraw/zinc/81/95/93/168819593.db2.gz HUXSMMAAAZFKIW-UHFFFAOYSA-N 0 0 194.127 2.875 50 0 AFAARN Cc1ccc(F)cc1Br 164813 168820612 /nfs/dbraw/zinc/82/06/12/168820612.db2.gz SFGFOJPGCOYQJK-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN Cc1ccc(N(C)C)c(Cl)c1 409836 168820725 /nfs/dbraw/zinc/82/07/25/168820725.db2.gz GPYYUDWDKLIISZ-UHFFFAOYSA-N 0 0 169.655 2.714 50 0 AFAARN Cc1ccc(F)cc1Cl 164825 168820728 /nfs/dbraw/zinc/82/07/28/168820728.db2.gz CSARJIQZOSVYHA-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 AFAARN Cc1ccc(NC(=O)C(C)C)cc1 247932 168823486 /nfs/dbraw/zinc/82/34/86/168823486.db2.gz VPMVBBCZQOSGBS-UHFFFAOYSA-N 0 0 177.247 2.590 50 0 AFAARN Cc1ccc(NC(=O)NC(C)C)cc1 396658 168823995 /nfs/dbraw/zinc/82/39/95/168823995.db2.gz VUZFWAUPYVYJRZ-UHFFFAOYSA-N 0 0 192.262 2.525 50 0 AFAARN Cc1ccc(NC(=O)C2CC2)cc1C 512445 168824643 /nfs/dbraw/zinc/82/46/43/168824643.db2.gz KCSGJVQVFINNSS-UHFFFAOYSA-N 0 0 189.258 2.652 50 0 AFAARN Cc1ccc(NC(=O)C(C)(C)C)cc1 401778 168824678 /nfs/dbraw/zinc/82/46/78/168824678.db2.gz AJDJGYGXHCQGSM-UHFFFAOYSA-N 0 0 191.274 2.980 50 0 AFAARN Cc1ccc(N2CCSC2)cc1 4663220 168824683 /nfs/dbraw/zinc/82/46/83/168824683.db2.gz GKLMEDZPVZYADR-UHFFFAOYSA-N 0 0 179.288 2.506 50 0 AFAARN Cc1ccc(NCC2CC2)cc1 19737824 168825509 /nfs/dbraw/zinc/82/55/09/168825509.db2.gz UVWDOXBEGQXRKN-UHFFFAOYSA-N 0 0 161.248 2.817 50 0 AFAARN Cc1ccc(NC(C)C)c(F)c1 20359880 168825859 /nfs/dbraw/zinc/82/58/59/168825859.db2.gz JFVSDNVMPKNEDX-UHFFFAOYSA-N 0 0 167.227 2.954 50 0 AFAARN Cc1ccc(O)c(C(C)C)c1 1691010 168827219 /nfs/dbraw/zinc/82/72/19/168827219.db2.gz DSTPUJAJSXTJHM-UHFFFAOYSA-N 0 0 150.221 2.824 50 0 AFAARN Cc1ccc(O)c(C(=O)C(C)(C)C)c1 41205872 168827229 /nfs/dbraw/zinc/82/72/29/168827229.db2.gz ODDOCVWPBYFJSE-UHFFFAOYSA-N 0 0 192.258 2.929 50 0 AFAARN Cc1ccc(Nc2ccccc2)nn1 87677 168827350 /nfs/dbraw/zinc/82/73/50/168827350.db2.gz ZQSVZCOBMSRMAN-UHFFFAOYSA-N 0 0 185.230 2.529 50 0 AFAARN Cc1ccc(Nc2cnns2)cc1 2532484 168827948 /nfs/dbraw/zinc/82/79/48/168827948.db2.gz LVMIOIHLLXHHIR-UHFFFAOYSA-N 0 0 191.259 2.590 50 0 AFAARN Cc1ccc(O)cc1C(F)(F)F 38529701 168829087 /nfs/dbraw/zinc/82/90/87/168829087.db2.gz YYUSFELHBJJWPU-UHFFFAOYSA-N 0 0 176.137 2.719 50 0 AFAARN Cc1ccc(O)c2ccccc12 5831419 168830104 /nfs/dbraw/zinc/83/01/04/168830104.db2.gz ZSUDUDXOEGHEJR-UHFFFAOYSA-N 0 0 158.200 2.854 50 0 in-vitro AFAARN Cc1ccc([C@@H](C)CCCO)cc1 1600532 168832687 /nfs/dbraw/zinc/83/26/87/168832687.db2.gz NQFXUPWOCFVZPE-NSHDSACASA-N 0 0 178.275 2.871 50 0 AFAARN Cc1ccc([C@@H](O)C(C)(C)C)o1 78210643 168837167 /nfs/dbraw/zinc/83/71/67/168837167.db2.gz BSFBBLKTFNJLHN-SECBINFHSA-N 0 0 168.236 2.668 50 0 AFAARN Cc1ccc([C@@H]2CCCC2=O)cc1 60710690 168837945 /nfs/dbraw/zinc/83/79/45/168837945.db2.gz NOIVYHKOJQZICD-NSHDSACASA-N 0 0 174.243 2.832 50 0 in-vitro AFAARN Cc1ccc([C@H]2CCCC2=O)cc1 60710694 168841683 /nfs/dbraw/zinc/84/16/83/168841683.db2.gz NOIVYHKOJQZICD-LLVKDONJSA-N 0 0 174.243 2.832 50 0 in-vitro AFAARN Cc1ccc([C@H](O)C(F)(F)F)cc1 2900630 168842893 /nfs/dbraw/zinc/84/28/93/168842893.db2.gz LNYGOJDJKXEXDR-QMMMGPOBSA-N 0 0 190.164 2.591 50 0 in-vitro AFAARN Cc1ccc2c(Cl)ccc(O)c2n1 39346453 168846100 /nfs/dbraw/zinc/84/61/00/168846100.db2.gz OPQODOXIDNYMKA-UHFFFAOYSA-N 0 0 193.633 2.902 50 0 AFAARN Cc1ccc2c(C=O)c(C)[nH]c2c1 1304645 168846512 /nfs/dbraw/zinc/84/65/12/168846512.db2.gz UFUMCYGCXHWNOK-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 in-vitro AFAARN Cc1ccc2c(C)c(C=O)oc2c1 4137041 168846717 /nfs/dbraw/zinc/84/67/17/168846717.db2.gz RCAUZJGALLIUPL-UHFFFAOYSA-N 0 0 174.199 2.862 50 0 in-vitro AFAARN Cc1ccc2c(c1)C(=O)CCC2 4789643 168847545 /nfs/dbraw/zinc/84/75/45/168847545.db2.gz GGMYZZBVIWUXEC-UHFFFAOYSA-N 0 0 160.216 2.514 50 0 AFAARN Cc1ccc2c(c1)C(=O)CC(C)(C)O2 36437111 168848070 /nfs/dbraw/zinc/84/80/70/168848070.db2.gz MWCLIHHFUUYVDF-UHFFFAOYSA-N 0 0 190.242 2.739 50 0 in-vitro AFAARN Cc1ccc2c(c1)CCCC2 59590950 168848166 /nfs/dbraw/zinc/84/81/66/168848166.db2.gz IVIDJLLPQYHHLM-UHFFFAOYSA-N 0 0 146.233 2.874 50 0 AFAARN Cc1ccc2c(c1)CCCC2=O 4202755 168848227 /nfs/dbraw/zinc/84/82/27/168848227.db2.gz FPOGGJAFMWYNLI-UHFFFAOYSA-N 0 0 160.216 2.514 50 0 AFAARN Cc1nc(-c2ccc(N)cc2)cs1 2455754 168930207 /nfs/dbraw/zinc/93/02/07/168930207.db2.gz JCRKEVDAEUPNAA-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1ccc2c(c1)c(C=O)c(C)n2C 4922112 168851190 /nfs/dbraw/zinc/85/11/90/168851190.db2.gz LKIGDPPNHGJUQB-UHFFFAOYSA-N 0 0 187.242 2.608 50 0 in-vitro AFAARN Cc1ccc2c(c1C)NCCC2 19257092 168851898 /nfs/dbraw/zinc/85/18/98/168851898.db2.gz SYJAPAYHPAVPTL-UHFFFAOYSA-N 0 0 161.248 2.662 50 0 in-vitro AFAARN Cc1ccc2cc(C=O)oc2c1C 34479400 168852605 /nfs/dbraw/zinc/85/26/05/168852605.db2.gz YUEOPAGLOUTHQA-UHFFFAOYSA-N 0 0 174.199 2.862 50 0 AFAARN Cc1ccc2cc(O)ccc2c1 1682856 168852662 /nfs/dbraw/zinc/85/26/62/168852662.db2.gz SHWKZEFERHFBTQ-UHFFFAOYSA-N 0 0 158.200 2.854 50 0 in-vitro AFAARN Cc1ccc2cc(C)[nH]c2c1 2529220 168853514 /nfs/dbraw/zinc/85/35/14/168853514.db2.gz IVEOPBYBMLADDC-UHFFFAOYSA-N 0 0 145.205 2.785 50 0 AFAARN Cc1ccc2cc(CO)ccc2c1 2538939 168854005 /nfs/dbraw/zinc/85/40/05/168854005.db2.gz QMVKKYLKTADYNN-UHFFFAOYSA-N 0 0 172.227 2.641 50 0 AFAARN Cc1ccc2cc(F)ccc2n1 150342 168854116 /nfs/dbraw/zinc/85/41/16/168854116.db2.gz GPIARMSVZOEZCV-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN Cc1ccc2nc(Cl)ncc2c1 91301660 168854501 /nfs/dbraw/zinc/85/45/01/168854501.db2.gz BLRNCALGXJQCJP-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN Cc1ccc2nc(C)sc2c1 4934048 168854780 /nfs/dbraw/zinc/85/47/80/168854780.db2.gz JEKCSLMWKCKDCC-UHFFFAOYSA-N 0 0 163.245 2.913 50 0 in-vitro AFAARN Cc1ccc2cccnc2c1 17433785 168855566 /nfs/dbraw/zinc/85/55/66/168855566.db2.gz KDYVCOSVYOSHOL-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN Cc1ccc2nc(Cl)cnc2c1 45823581 168855872 /nfs/dbraw/zinc/85/58/72/168855872.db2.gz MDDZKKIHTFOAEF-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN Cc1ccc2cccc(F)c2n1 28580475 168855939 /nfs/dbraw/zinc/85/59/39/168855939.db2.gz HJHYMLQMBHHNRJ-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN Cc1ccc2ccccc2n1 1081286 168856122 /nfs/dbraw/zinc/85/61/22/168856122.db2.gz SMUQFGGVLNAIOZ-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 endogenous,world AFAARN Cc1ccc2ncc(Cl)nc2c1 32188158 168857372 /nfs/dbraw/zinc/85/73/72/168857372.db2.gz XLTMISOVULFCFD-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN Cc1ccc2[nH]cnc2c1Cl 45820773 168857437 /nfs/dbraw/zinc/85/74/37/168857437.db2.gz JRTXYNGGGOWIBM-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN Cc1ccc2onc(Cl)c2c1 34559493 168858592 /nfs/dbraw/zinc/85/85/92/168858592.db2.gz VBULZBXUOIAIFP-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN Cc1cccc(-c2ccc(N)cc2)n1 45028456 168859080 /nfs/dbraw/zinc/85/90/80/168859080.db2.gz CNWMVBXTZAIBCP-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN Cc1cccc(-c2cccc(C)n2)n1 403297 168859278 /nfs/dbraw/zinc/85/92/78/168859278.db2.gz OHJPGUSXUGHOGE-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 in-vitro AFAARN Cc1cccc(-n2cc[nH]c2=S)c1 3407167 168861261 /nfs/dbraw/zinc/86/12/61/168861261.db2.gz GJDRJIVMFXHPFP-UHFFFAOYSA-N 0 0 190.271 2.843 50 0 AFAARN Cc1cccc(Br)c1 8585916 168861454 /nfs/dbraw/zinc/86/14/54/168861454.db2.gz WJIFKOVZNJTSGO-UHFFFAOYSA-N 0 0 171.037 2.758 50 0 in-vitro AFAARN Cc1cccc(C(C)(C)C)c1O 1718847 168862669 /nfs/dbraw/zinc/86/26/69/168862669.db2.gz BKZXZGWHTRCFPX-UHFFFAOYSA-N 0 0 164.248 2.998 50 0 AFAARN Cc1cccc(C(=O)c2ccccc2)n1 39255704 168862846 /nfs/dbraw/zinc/86/28/46/168862846.db2.gz SHMYHLPOXXODBO-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Cc1cccc(C)c1NC(=O)C(C)C 362615 168863024 /nfs/dbraw/zinc/86/30/24/168863024.db2.gz IIRBAAZJVBNVAJ-UHFFFAOYSA-N 0 0 191.274 2.898 50 0 AFAARN Cc1cccc(CC(=O)C2CC2)c1 32006751 168863962 /nfs/dbraw/zinc/86/39/62/168863962.db2.gz PYOVWNDCBMIHAF-UHFFFAOYSA-N 0 0 174.243 2.517 50 0 in-vitro AFAARN Cc1cccc(Cl)c1 1648222 168867213 /nfs/dbraw/zinc/86/72/13/168867213.db2.gz OSOUNOBYRMOXQQ-UHFFFAOYSA-N 0 0 126.586 2.648 50 0 in-vitro AFAARN Cc1cccc(N2CCCC2)c1C 16124176 168867392 /nfs/dbraw/zinc/86/73/92/168867392.db2.gz OPHSFWFVNOENHP-UHFFFAOYSA-N 0 0 175.275 2.904 50 0 in-vitro AFAARN Cc1cccc(N2CCCC2)c1 34077967 168867584 /nfs/dbraw/zinc/86/75/84/168867584.db2.gz LAFRMYPYBPWQKY-UHFFFAOYSA-N 0 0 161.248 2.595 50 0 AFAARN Cc1cccc(NC(=O)C(C)(C)C)c1 4696151 168868117 /nfs/dbraw/zinc/86/81/17/168868117.db2.gz OIJOHXNKDKMBCV-UHFFFAOYSA-N 0 0 191.274 2.980 50 0 AFAARN Cc1cccc(Nc2cc(C)ncn2)c1 11902753 168869529 /nfs/dbraw/zinc/86/95/29/168869529.db2.gz AMSGJOBNYBCSMK-UHFFFAOYSA-N 0 0 199.257 2.837 50 0 AFAARN Cc1cccc(NC2=NCCS2)c1 4619751 168869727 /nfs/dbraw/zinc/86/97/27/168869727.db2.gz JHSCWJJDCLNPBP-UHFFFAOYSA-N 0 0 192.287 2.510 50 0 AFAARN Cc1cccc(NC(C)C)c1 2171951 168870172 /nfs/dbraw/zinc/87/01/72/168870172.db2.gz IGDKJXXPUDSVMV-UHFFFAOYSA-N 0 0 149.237 2.815 50 0 in-vitro AFAARN Cc1cccc(OC(F)F)c1C 41168503 168870901 /nfs/dbraw/zinc/87/09/01/168870901.db2.gz MLNPLJDIBGXLKI-UHFFFAOYSA-N 0 0 172.174 2.905 50 0 AFAARN Cc1cccc(OCC(C)C)c1N 35283388 168871477 /nfs/dbraw/zinc/87/14/77/168871477.db2.gz WFECKOIIFLSNQE-UHFFFAOYSA-N 0 0 179.263 2.612 50 0 AFAARN Cc1cccc(OC(=O)C2CCC2)c1 363148 168871670 /nfs/dbraw/zinc/87/16/70/168871670.db2.gz FWGLFKMKMVADCI-UHFFFAOYSA-N 0 0 190.242 2.701 50 0 AFAARN Cc1cccc(OC(=O)C2CC2)c1C 364007 168871888 /nfs/dbraw/zinc/87/18/88/168871888.db2.gz IKNGHLJKRKVYEC-UHFFFAOYSA-N 0 0 190.242 2.619 50 0 AFAARN Cc1cccc([C@@H]2CCC[C@H]2O)c1 15440900 168872781 /nfs/dbraw/zinc/87/27/81/168872781.db2.gz YMIRSVURTBQGSK-NWDGAFQWSA-N 0 0 176.259 2.623 50 0 AFAARN Cc1cccc([C@@H](O)C(F)(F)F)c1 39257985 168873037 /nfs/dbraw/zinc/87/30/37/168873037.db2.gz MTCMVMYGHLVKTA-MRVPVSSYSA-N 0 0 190.164 2.591 50 0 AFAARN Cc1cccc2[nH]c(=S)[nH]c12 5116316 168877171 /nfs/dbraw/zinc/87/71/71/168877171.db2.gz UDQCDDZBBZNIFA-UHFFFAOYSA-N 0 0 164.233 2.534 50 0 AFAARN Cc1cccc2c(Cl)noc12 34449622 168877789 /nfs/dbraw/zinc/87/77/89/168877789.db2.gz JJDNTIJMCMIVES-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN Cc1cccc2c1CCCC2 95891302 168878897 /nfs/dbraw/zinc/87/88/97/168878897.db2.gz YXOVIGZJPGLNGM-UHFFFAOYSA-N 0 0 146.233 2.874 50 0 AFAARN Cc1cccc2c1N[C@H](C)[C@@H]2C 1644618 168879635 /nfs/dbraw/zinc/87/96/35/168879635.db2.gz IUWFIUDNAUTXKR-DTWKUNHWSA-N 0 0 161.248 2.913 50 0 AFAARN Cc1cccc2c1N[C@@H](C)[C@@H]2C 1644616 168879713 /nfs/dbraw/zinc/87/97/13/168879713.db2.gz IUWFIUDNAUTXKR-IUCAKERBSA-N 0 0 161.248 2.913 50 0 AFAARN Cc1cccc2c3c([nH]c12)C(=O)CC3 49538517 168880117 /nfs/dbraw/zinc/88/01/17/168880117.db2.gz VHKMMFRTDOXILY-UHFFFAOYSA-N 0 0 185.226 2.605 50 0 AFAARN Cc1cccc2c1OC(C)(C)CC2=O 82390471 168880152 /nfs/dbraw/zinc/88/01/52/168880152.db2.gz ODHQKHRCZCLOBX-UHFFFAOYSA-N 0 0 190.242 2.739 50 0 AFAARN Cc1ccccc1-c1c(C)noc1N 19045576 168880936 /nfs/dbraw/zinc/88/09/36/168880936.db2.gz UVCULIIPIYNRSP-UHFFFAOYSA-N 0 0 188.230 2.541 50 0 in-vitro AFAARN Cc1cccc2cccc(CO)c12 34611654 168881232 /nfs/dbraw/zinc/88/12/32/168881232.db2.gz DVSIOMKKABJNIM-UHFFFAOYSA-N 0 0 172.227 2.641 50 0 AFAARN Cc1cccc2nc(Cl)oc12 83119962 168882048 /nfs/dbraw/zinc/88/20/48/168882048.db2.gz YRMVIUOSPZWDLP-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 in-vitro AFAARN Cc1cccc2scnc12 2032963 168882129 /nfs/dbraw/zinc/88/21/29/168882129.db2.gz PIUXNZAIHQAHBY-UHFFFAOYSA-N 0 0 149.218 2.605 50 0 AFAARN Cc1cccc2ccncc12 24602287 168882351 /nfs/dbraw/zinc/88/23/51/168882351.db2.gz IEZFKBBOGATCFW-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN Cc1ccccc1-c1ncccc1N 4244130 168882980 /nfs/dbraw/zinc/88/29/80/168882980.db2.gz YAHNMCNAPXJBPF-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN Cc1ccccc1-c1cnc(N)s1 38069005 168883200 /nfs/dbraw/zinc/88/32/00/168883200.db2.gz VHSALWMKCUJWIT-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1cccnc1[C@H]1CCCC(=O)C1 216658855 168886684 /nfs/dbraw/zinc/88/66/84/168886684.db2.gz BNCWUMAHYSXYHP-JTQLQIEISA-N 0 0 189.258 2.617 50 0 in-vitro AFAARN Cc1cccnc1[C@@H]1CCCC(=O)C1 216658814 168887063 /nfs/dbraw/zinc/88/70/63/168887063.db2.gz BNCWUMAHYSXYHP-SNVBAGLBSA-N 0 0 189.258 2.617 50 0 in-vitro AFAARN Cc1ccncc1C(=O)c1ccccc1 45028983 168891471 /nfs/dbraw/zinc/89/14/71/168891471.db2.gz AACDLDHWFSZMSW-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Cc1ccnc2ccc(F)cc12 36381081 168891897 /nfs/dbraw/zinc/89/18/97/168891897.db2.gz BGTFVZDPIQRVRY-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 AFAARN Cc1ccsc1Br 166959 168895017 /nfs/dbraw/zinc/89/50/17/168895017.db2.gz YYJBWYBULYUKMR-UHFFFAOYSA-N 0 0 177.066 2.819 50 0 in-vitro AFAARN Cc1cnc(C)c(C)c1Cl 34247060 168900673 /nfs/dbraw/zinc/90/06/73/168900673.db2.gz ZAUDMWUHIFBOES-UHFFFAOYSA-N 0 0 155.628 2.660 50 0 AFAARN Cc1cnc(C)c(CCC(C)C)n1 12153490 168900738 /nfs/dbraw/zinc/90/07/38/168900738.db2.gz WWAYKGYKYHEINT-UHFFFAOYSA-N 0 0 178.279 2.682 50 0 AFAARN Cc1cnc(Cl)c([Si](C)(C)C)c1 169794127 168904188 /nfs/dbraw/zinc/90/41/88/168904188.db2.gz RXWJBHXAWWUHQD-UHFFFAOYSA-N 0 0 199.757 2.589 50 0 AFAARN Cc1cnc(OC(C)C)c(Cl)c1 220570557 168907203 /nfs/dbraw/zinc/90/72/03/168907203.db2.gz VRLMSLQNILZDJQ-UHFFFAOYSA-N 0 0 185.654 2.831 50 0 AFAARN Cc1cnc2c(c1)C(=O)CC(C)(C)C2 4828225 168908862 /nfs/dbraw/zinc/90/88/62/168908862.db2.gz NFEXTMYHUODAGU-UHFFFAOYSA-N 0 0 189.258 2.545 50 0 AFAARN Cc1cnc2[nH]ccc2c1Cl 14401149 168909053 /nfs/dbraw/zinc/90/90/53/168909053.db2.gz LIMOUCQGJZDFKP-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1csc(C=O)c1Cl 96032019 168920289 /nfs/dbraw/zinc/92/02/89/168920289.db2.gz WXRJDMVPMNSPHU-UHFFFAOYSA-N 0 0 160.625 2.522 50 0 AFAARN Cc1csc(N2CCCCCC2)n1 40451260 168920834 /nfs/dbraw/zinc/92/08/34/168920834.db2.gz PRQXADOOORIULT-UHFFFAOYSA-N 0 0 196.319 2.832 50 0 AFAARN Cc1csc2nc3ccccc3n12 349630 168922145 /nfs/dbraw/zinc/92/21/45/168922145.db2.gz NAVVCVXQHMJHJA-UHFFFAOYSA-N 0 0 188.255 2.857 50 0 AFAARN Cc1cscc1Br 403209 168923235 /nfs/dbraw/zinc/92/32/35/168923235.db2.gz MBUSOPVRLCFJCS-UHFFFAOYSA-N 0 0 177.066 2.819 50 0 in-vitro AFAARN Cc1n[nH]c2cccc(Cl)c12 80441468 168926057 /nfs/dbraw/zinc/92/60/57/168926057.db2.gz OTSQTAPYYDJLEN-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN Cc1nc(CC(C)C)sc1C 2510294 168936698 /nfs/dbraw/zinc/93/66/98/168936698.db2.gz NSVPHVLZAKJSGV-UHFFFAOYSA-N 0 0 169.293 2.958 50 0 AFAARN Cc1nc(Cl)cc2[nH]ccc12 89220777 168943159 /nfs/dbraw/zinc/94/31/59/168943159.db2.gz PXGUJPBEFUSGJC-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1nc(Cl)c(O)c(C)c1Cl 41124417 168943173 /nfs/dbraw/zinc/94/31/73/168943173.db2.gz SXQZQSOUQDQSHE-UHFFFAOYSA-N 0 0 192.045 2.711 50 0 AFAARN Cc1nc(Cl)c2cc(C)sc2n1 19953516 168943329 /nfs/dbraw/zinc/94/33/29/168943329.db2.gz MMUOOVOXCKXKHI-UHFFFAOYSA-N 0 0 198.678 2.962 50 0 AFAARN Cc1nc(Cl)c2c(C)csc2n1 40538541 168944144 /nfs/dbraw/zinc/94/41/44/168944144.db2.gz JYVYSSMMLABHII-UHFFFAOYSA-N 0 0 198.678 2.962 50 0 in-vitro AFAARN Cc1nc(N2CCCCC2)sc1C 84064447 168947240 /nfs/dbraw/zinc/94/72/40/168947240.db2.gz UEIWVHWUUSNTGZ-UHFFFAOYSA-N 0 0 196.319 2.750 50 0 AFAARN Cc1nc2c(C)cccc2s1 38844040 168952667 /nfs/dbraw/zinc/95/26/67/168952667.db2.gz JKUXVIGPUOXPMM-UHFFFAOYSA-N 0 0 163.245 2.913 50 0 AFAARN Cc1nc2cc(N(C)C)ccc2s1 96346784 168956068 /nfs/dbraw/zinc/95/60/68/168956068.db2.gz HOIYOMZFZPQCSG-UHFFFAOYSA-N 0 0 192.287 2.671 50 0 AFAARN Cc1nc2cc(Cl)ccc2o1 395561 168956265 /nfs/dbraw/zinc/95/62/65/168956265.db2.gz HJCIGAUHTJBHBQ-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 in-vitro AFAARN Cc1nc2cccc(F)c2s1 95936011 168958173 /nfs/dbraw/zinc/95/81/73/168958173.db2.gz LHHIFDCGFBFLOJ-UHFFFAOYSA-N 0 0 167.208 2.744 50 0 AFAARN Cc1nc2ccccc2n1C(F)F 125651 168958279 /nfs/dbraw/zinc/95/82/79/168958279.db2.gz AJRUWLNEYCWDTC-UHFFFAOYSA-N 0 0 182.173 2.740 50 0 AFAARN Cc1nc2ccc(F)cc2s1 34464210 168958831 /nfs/dbraw/zinc/95/88/31/168958831.db2.gz HIMUIMWWDJJAJC-UHFFFAOYSA-N 0 0 167.208 2.744 50 0 in-vitro AFAARN Cc1ncc(-c2ccccc2N)s1 43224375 168962529 /nfs/dbraw/zinc/96/25/29/168962529.db2.gz UCEIQXPTBWULMK-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 AFAARN Cc1nn(C2CCCCC2)c(C)c1N 20210328 168985229 /nfs/dbraw/zinc/98/52/29/168985229.db2.gz WJBNSDMDLXOOEB-UHFFFAOYSA-N 0 0 193.294 2.587 50 0 in-vitro AFAARN Cc1nnc(-c2cc3ccccc3[nH]2)o1 26421451 168989235 /nfs/dbraw/zinc/98/92/35/168989235.db2.gz FVDLKQKXFFRLGV-UHFFFAOYSA-N 0 0 199.213 2.526 50 0 AFAARN Cc1nnc(Nc2ccccc2)s1 236083 168993513 /nfs/dbraw/zinc/99/35/13/168993513.db2.gz GMLHQAXHARHDDR-UHFFFAOYSA-N 0 0 191.259 2.590 50 0 AFAARN Cc1noc(C)c1-c1ccc(N)cc1 41204159 168996279 /nfs/dbraw/zinc/99/62/79/168996279.db2.gz HRNADIMAGNGXNB-UHFFFAOYSA-N 0 0 188.230 2.541 50 0 in-vitro AFAARN Cc1noc(C)c1-c1cccc(N)c1 38246890 168996375 /nfs/dbraw/zinc/99/63/75/168996375.db2.gz BYCNXHBVHHKZKE-UHFFFAOYSA-N 0 0 188.230 2.541 50 0 AFAARN Cc1noc(-c2ccc3[nH]ccc3c2)n1 61957965 168996885 /nfs/dbraw/zinc/99/68/85/168996885.db2.gz WIGMVHFIUIRJGB-UHFFFAOYSA-N 0 0 199.213 2.526 50 0 AFAARN Cc1noc(CSC2CCCC2)n1 65613072 169000306 /nfs/dbraw/zinc/00/03/06/169000306.db2.gz SXXTYPZSFQPASC-UHFFFAOYSA-N 0 0 198.291 2.554 50 0 AFAARN Cc1noc(N)c1C1=CCCCC1 20281857 169001624 /nfs/dbraw/zinc/00/16/24/169001624.db2.gz HSGVZNCMBXGDTD-UHFFFAOYSA-N 0 0 178.235 2.523 50 0 AFAARN Cc1noc2cc(Cl)ccc12 71974169 169003796 /nfs/dbraw/zinc/00/37/96/169003796.db2.gz ISWNSTAUYQDVBL-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN Cc1nonc1-c1cc2ccccc2[nH]1 15083870 169005143 /nfs/dbraw/zinc/00/51/43/169005143.db2.gz QDSCGWAUHTUMSL-UHFFFAOYSA-N 0 0 199.213 2.526 50 0 AFAARN Cc1oc(-c2ccccc2)cc1CO 158813 169006404 /nfs/dbraw/zinc/00/64/04/169006404.db2.gz YDHRCRWVQWYBKB-UHFFFAOYSA-N 0 0 188.226 2.747 50 0 AFAARN Cc1oc(C=O)cc1C(C)C 82407771 169006776 /nfs/dbraw/zinc/00/67/76/169006776.db2.gz NZQDZGDPNMUECU-UHFFFAOYSA-N 0 0 152.193 2.524 50 0 AFAARN Cc1oc(-c2cccs2)nc1C=O 19088783 169007828 /nfs/dbraw/zinc/00/78/28/169007828.db2.gz ZFDVGEONFFIDAG-UHFFFAOYSA-N 0 0 193.227 2.524 50 0 in-vitro AFAARN Cc1oc(C)c(C)c1C 2518853 169008216 /nfs/dbraw/zinc/00/82/16/169008216.db2.gz OMFSJRHPFYVJSP-UHFFFAOYSA-N 0 0 124.183 2.513 50 0 AFAARN Cc1oc2ccc(N)cc2c1C 75544909 169010184 /nfs/dbraw/zinc/01/01/84/169010184.db2.gz MPRDDRBNHBYQSK-UHFFFAOYSA-N 0 0 161.204 2.632 50 0 in-vitro AFAARN Cc1oc2ccccc2c1C=O 2566815 169010205 /nfs/dbraw/zinc/01/02/05/169010205.db2.gz MSCYILGZMAMAQX-UHFFFAOYSA-N 0 0 160.172 2.554 50 0 in-vitro AFAARN Cc1onc2ccc(Cl)cc12 98179416 169012544 /nfs/dbraw/zinc/01/25/44/169012544.db2.gz ROULTALCAKGXHK-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN Cc1sc2nc(N)sc2c1C 212994 169014516 /nfs/dbraw/zinc/01/45/16/169014516.db2.gz UQSOXAFRERJBQF-UHFFFAOYSA-N 0 0 184.289 2.557 50 0 in-vitro AFAARN Cc1sc2[nH]cnc(=S)c2c1C 137232 169014532 /nfs/dbraw/zinc/01/45/32/169014532.db2.gz BPXRXYWYEMPYQU-UHFFFAOYSA-N 0 0 196.300 2.971 50 0 in-vitro AFAARN Cc1sc(N)nc1-c1cccs1 350030 169014638 /nfs/dbraw/zinc/01/46/38/169014638.db2.gz PZHQCCUEFMBEKK-UHFFFAOYSA-N 0 0 196.300 2.762 50 0 in-vitro AFAARN Cc1sc(N)c(C(=O)C2CC2)c1C 60279961 169014658 /nfs/dbraw/zinc/01/46/58/169014658.db2.gz QGPDXKGRFGMESQ-UHFFFAOYSA-N 0 0 195.287 2.540 50 0 in-vitro AFAARN CC1SC(c2ccccc2)=NC1=O 13822549 169014874 /nfs/dbraw/zinc/01/48/74/169014874.db2.gz GEBCXCJPRRWDBA-UHFFFAOYSA-N 0 0 191.255 2.824 50 0 AFAARN Cc1sc(C)c2c1CCCC2=O 4342638 169014916 /nfs/dbraw/zinc/01/49/16/169014916.db2.gz HYCRZWWNQKLDKT-UHFFFAOYSA-N 0 0 180.272 2.884 50 0 in-vitro AFAARN CC1SC(c2cccs2)=NC1=O 3116629 169015224 /nfs/dbraw/zinc/01/52/24/169015224.db2.gz FZOJPSGILYRFTG-UHFFFAOYSA-N 0 0 197.284 2.886 50 0 AFAARN Cc1sc2ncnc(Cl)c2c1C 97769 169015629 /nfs/dbraw/zinc/01/56/29/169015629.db2.gz HYOBKTVPACQCBR-UHFFFAOYSA-N 0 0 198.678 2.962 50 0 in-vitro AFAARN Cc1sccc1Br 1695822 169015668 /nfs/dbraw/zinc/01/56/68/169015668.db2.gz DFTNCGRDYHINDS-UHFFFAOYSA-N 0 0 177.066 2.819 50 0 in-vitro AFAARN Cc1sc(N)nc1-c1ccccc1 95082477 169015771 /nfs/dbraw/zinc/01/57/71/169015771.db2.gz HTXQOROHFFYFMC-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cl/C=C/c1ccccc1 2034351 169016080 /nfs/dbraw/zinc/01/60/80/169016080.db2.gz SBYMUDUGTIKLCR-VOTSOKGWSA-N 0 0 138.597 2.896 50 0 AFAARN Cc1sccc1Cl 96334050 169016532 /nfs/dbraw/zinc/01/65/32/169016532.db2.gz NUFSHDCNQRBKRK-UHFFFAOYSA-N 0 0 132.615 2.710 50 0 AFAARN Cc1snnc1-c1ccccc1 162153 169016786 /nfs/dbraw/zinc/01/67/86/169016786.db2.gz JRIBFXXOLIOOTM-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 in-vitro AFAARN ClC1=C[C@H]2CC[C@@H](C1)C2 2545301 169018134 /nfs/dbraw/zinc/01/81/34/169018134.db2.gz XLVAWKKCOIWHBT-NKWVEPMBSA-N 0 0 142.629 2.929 50 0 AFAARN ClC1=CCCCC1 71624776 169018231 /nfs/dbraw/zinc/01/82/31/169018231.db2.gz BUAKPITZELZWNI-UHFFFAOYSA-N 0 0 116.591 2.683 50 0 in-vitro AFAARN ClC=C(Cl)Cl 8214699 169018315 /nfs/dbraw/zinc/01/83/15/169018315.db2.gz XSTXAVWGXDQKEL-UHFFFAOYSA-N 0 0 131.389 2.502 50 0 endogenous,world AFAARN FC(F)(F)C1(C(F)(F)F)CC1 136244788 343978103 /nfs/dbraw/zinc/97/81/03/343978103.db2.gz KRAPPQJTUDJLDN-UHFFFAOYSA-N 0 0 178.075 2.891 50 0 AFAARN Clc1cc2ccnc(Cl)c2cn1 96028551 169021017 /nfs/dbraw/zinc/02/10/17/169021017.db2.gz LTXRMNQJZVJVER-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1cc(Cl)c2nc[nH]c2c1 4772105 169021074 /nfs/dbraw/zinc/02/10/74/169021074.db2.gz GXODJLJFIYQDEC-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 AFAARN Clc1cc2ccsc2cn1 95707311 169021165 /nfs/dbraw/zinc/02/11/65/169021165.db2.gz KZOOWYINMNDGCL-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1cc2ncccc2c(Cl)n1 35270048 169021168 /nfs/dbraw/zinc/02/11/68/169021168.db2.gz HNRPBMNTCYRAJD-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cc(Cl)c2cc[nH]c2n1 40448781 169021188 /nfs/dbraw/zinc/02/11/88/169021188.db2.gz LKORXMRYXIGVNO-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1ccc(-c2ccon2)cc1 15442910 169021225 /nfs/dbraw/zinc/02/12/25/169021225.db2.gz JEOLWVGGGFZWHS-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN Clc1ccc(-c2ccccc2)nn1 156064 169021235 /nfs/dbraw/zinc/02/12/35/169021235.db2.gz BUBRFWDEAVIFMV-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1cc2[nH]ccc2c(Cl)n1 6599353 169021240 /nfs/dbraw/zinc/02/12/40/169021240.db2.gz ZTBYPLYMOIIANS-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1cc2nc[nH]c2cc1Cl 81227 169021244 /nfs/dbraw/zinc/02/12/44/169021244.db2.gz IPRDZAMUYMOJTA-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1ccc(-c2ccncc2)cn1 8642582 169021285 /nfs/dbraw/zinc/02/12/85/169021285.db2.gz AZESIBFJNSNUBT-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1cc(Cl)c2c(n1)CCC2 44136817 169021305 /nfs/dbraw/zinc/02/13/05/169021305.db2.gz JGQRPOZAIBSOHE-UHFFFAOYSA-N 0 0 188.057 2.877 50 0 AFAARN Clc1cc(-c2ccccc2)no1 343435 169021333 /nfs/dbraw/zinc/02/13/33/169021333.db2.gz KWVZAEKGUQQYMK-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 AFAARN Clc1cc(Cl)c2ccncc2n1 95643000 169021363 /nfs/dbraw/zinc/02/13/63/169021363.db2.gz HLLIOROCTKEBRV-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cc2ccccc2cn1 12958082 169021369 /nfs/dbraw/zinc/02/13/69/169021369.db2.gz CPCMFADZMOYDSZ-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccc(-c2cccs2)nn1 1402687 169021401 /nfs/dbraw/zinc/02/14/01/169021401.db2.gz PWPOARFRZDKKHN-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 in-vitro AFAARN Clc1ccc(-c2cn[nH]c2)s1 480671 169021440 /nfs/dbraw/zinc/02/14/40/169021440.db2.gz FSGXXIOYDLGFFB-UHFFFAOYSA-N 0 0 184.651 2.792 50 0 in-vitro AFAARN Clc1ccc(-c2ncc[nH]2)cc1 11535795 169021443 /nfs/dbraw/zinc/02/14/43/169021443.db2.gz HJCFDCKEUGZLPS-UHFFFAOYSA-N 0 0 178.622 2.730 50 0 AFAARN Clc1cc(Cl)c2nccnc2c1 96234783 169021448 /nfs/dbraw/zinc/02/14/48/169021448.db2.gz LOQKZEVMFJEELH-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1c[nH]c2ccccc12 6117681 169021450 /nfs/dbraw/zinc/02/14/50/169021450.db2.gz GVSMQKKMAYLKMM-UHFFFAOYSA-N 0 0 151.596 2.821 50 0 in-vitro AFAARN Clc1ccc(-c2nccs2)cn1 2392664 169021458 /nfs/dbraw/zinc/02/14/58/169021458.db2.gz NBOYQXISDXLPDL-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 in-vitro AFAARN Clc1ccc(-c2ccccn2)cn1 45028451 169021483 /nfs/dbraw/zinc/02/14/83/169021483.db2.gz ROAFJYZJWCBMBL-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 AFAARN Clc1ccc(-c2cc[nH]n2)cc1 5037844 169021530 /nfs/dbraw/zinc/02/15/30/169021530.db2.gz HLCXWJKNVWWWOF-UHFFFAOYSA-N 0 0 178.622 2.730 50 0 in-vitro AFAARN Clc1ccc(-c2cc[nH]n2)s1 14808167 169021540 /nfs/dbraw/zinc/02/15/40/169021540.db2.gz KOXDQMFQOLBKIQ-UHFFFAOYSA-N 0 0 184.651 2.792 50 0 in-vitro AFAARN Clc1ccc(-n2cccc2)nc1 1422327 169021559 /nfs/dbraw/zinc/02/15/59/169021559.db2.gz YKJCJXUACDUAPM-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 in-vitro AFAARN Clc1cc(Cl)c2nccn2c1 5066567 169021590 /nfs/dbraw/zinc/02/15/90/169021590.db2.gz ZAHCPJDXWPIZSL-UHFFFAOYSA-N 0 0 187.029 2.641 50 0 in-vitro AFAARN Clc1cc(OCC2CC2)ccn1 82605435 169021648 /nfs/dbraw/zinc/02/16/48/169021648.db2.gz PUVPGNFCODJHCY-UHFFFAOYSA-N 0 0 183.638 2.524 50 0 in-vitro AFAARN Clc1ccc(-c2ccsc2)nn1 34091652 169021681 /nfs/dbraw/zinc/02/16/81/169021681.db2.gz UZCYTUKONSAFBX-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 AFAARN Clc1c[nH]c2ccnc(Cl)c12 44713145 169021762 /nfs/dbraw/zinc/02/17/62/169021762.db2.gz GLQFIQWONRCSGP-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 AFAARN Clc1cc2c(cc1Cl)OCO2 1707045 169021763 /nfs/dbraw/zinc/02/17/63/169021763.db2.gz DVMBKYXRFLTGEH-UHFFFAOYSA-N 0 0 191.013 2.722 50 0 in-vitro AFAARN Clc1ccc(-c2ccno2)cc1 2578075 169021782 /nfs/dbraw/zinc/02/17/82/169021782.db2.gz DLWSAUPFARYKDH-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN Clc1cc2cc[nH]c2nc1Cl 44712692 169021795 /nfs/dbraw/zinc/02/17/95/169021795.db2.gz NPFVCHKGYRYJQK-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1cc(C2CC2)ccn1 44118471 169021800 /nfs/dbraw/zinc/02/18/00/169021800.db2.gz OPTFJIRCPIPPQZ-UHFFFAOYSA-N 0 0 153.612 2.612 50 0 in-vitro AFAARN Clc1ccc(-c2cnco2)cc1 15021472 169021802 /nfs/dbraw/zinc/02/18/02/169021802.db2.gz PJKPHOIIYXTDIA-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 AFAARN Clc1cc(C2CC2)nc(Cl)n1 38579943 169021820 /nfs/dbraw/zinc/02/18/20/169021820.db2.gz AHFIMFQPGXQFIH-UHFFFAOYSA-N 0 0 189.045 2.661 50 0 in-vitro AFAARN Clc1ccc(-c2cn[nH]c2)cc1 1504597 169021846 /nfs/dbraw/zinc/02/18/46/169021846.db2.gz ULGLRLRMAVGXFW-UHFFFAOYSA-N 0 0 178.622 2.730 50 0 in-vitro AFAARN Clc1cc(Cl)c2cccnc2n1 35269719 169021856 /nfs/dbraw/zinc/02/18/56/169021856.db2.gz CCQHBZIXZFQYSO-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cc2nccnc2cc1Cl 2565583 169021880 /nfs/dbraw/zinc/02/18/80/169021880.db2.gz YAVWRUWYXLAQRT-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc(-c2c[nH]cn2)cc1 5974211 169021908 /nfs/dbraw/zinc/02/19/08/169021908.db2.gz DVKIFCXVRCGAEE-UHFFFAOYSA-N 0 0 178.622 2.730 50 0 in-vivo AFAARN Clc1ccc(-c2cccnc2)cn1 13607116 169021932 /nfs/dbraw/zinc/02/19/32/169021932.db2.gz YCGSHYGAGAYBMU-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 AFAARN Clc1cc(-c2cccs2)ncn1 26420741 169021955 /nfs/dbraw/zinc/02/19/55/169021955.db2.gz WISVYBFTUYSGNO-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 AFAARN Clc1ccc(-c2ccncn2)cc1 407456 169021963 /nfs/dbraw/zinc/02/19/63/169021963.db2.gz VLTUEYYJOSBGBU-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 AFAARN Clc1cc(-c2ccccc2)cnn1 38973835 169021975 /nfs/dbraw/zinc/02/19/75/169021975.db2.gz YUALUOPIVGNCMF-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1ccc(-c2cncnc2)s1 5945417 169021977 /nfs/dbraw/zinc/02/19/77/169021977.db2.gz UODVLVBUODPADA-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 AFAARN Clc1cc2ccc(Cl)nc2cn1 34595770 169022021 /nfs/dbraw/zinc/02/20/21/169022021.db2.gz UTSKFSYPNOCOSH-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1cc(Cl)c2ncccc2n1 32234148 169022054 /nfs/dbraw/zinc/02/20/54/169022054.db2.gz BXXUGCOGJVNBKY-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cc(Cl)c2c[nH]nc2c1 14983202 169022057 /nfs/dbraw/zinc/02/20/57/169022057.db2.gz KTTXUMXAFXKIMN-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1ccc(-n2cccn2)cc1 35728268 169022080 /nfs/dbraw/zinc/02/20/80/169022080.db2.gz CLGKHQCZJWOXGO-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 in-vitro AFAARN Clc1cc(Cl)c2c(c1)NCC2 16083047 169022123 /nfs/dbraw/zinc/02/21/23/169022123.db2.gz KXKGRTPNRAYWNZ-UHFFFAOYSA-N 0 0 188.057 2.961 50 0 AFAARN Clc1cc(Cl)nc(C2CC2)n1 32914856 169022134 /nfs/dbraw/zinc/02/21/34/169022134.db2.gz YBOWZANEONZCOL-UHFFFAOYSA-N 0 0 189.045 2.661 50 0 AFAARN Clc1ccc(-c2ccccn2)nc1 34596935 169022186 /nfs/dbraw/zinc/02/21/86/169022186.db2.gz LVLWWCDRDDNKHC-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1ccc(-n2cccc2)cn1 12338667 169022189 /nfs/dbraw/zinc/02/21/89/169022189.db2.gz GPKNWRBSJOKYFR-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 in-vitro AFAARN Clc1cc2c(cn1)CCCC2 67425299 169022193 /nfs/dbraw/zinc/02/21/93/169022193.db2.gz ANGNQXZJVZVJMX-UHFFFAOYSA-N 0 0 167.639 2.614 50 0 AFAARN Clc1cc2nccc(Cl)c2cn1 85210671 169022202 /nfs/dbraw/zinc/02/22/02/169022202.db2.gz JGOTXCGNCXEAAY-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cc(-c2ccncc2)ccn1 34081352 169022213 /nfs/dbraw/zinc/02/22/13/169022213.db2.gz KFBDQGQDWTZZJR-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 AFAARN Clc1cc(C2CC2)nc(C2CC2)n1 44119408 169022236 /nfs/dbraw/zinc/02/22/36/169022236.db2.gz SRWQUYSMZJCDCN-UHFFFAOYSA-N 0 0 194.665 2.885 50 0 in-vitro AFAARN Clc1cc2c[nH]nc2cc1Cl 4430612 169022263 /nfs/dbraw/zinc/02/22/63/169022263.db2.gz MCHJBZZQBWIBOK-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1cc(-c2ccccc2)on1 2353082 169022308 /nfs/dbraw/zinc/02/23/08/169022308.db2.gz KXRGBILEIVWKAL-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 AFAARN Clc1ccc(-n2ccnc2)cc1 156200 169022347 /nfs/dbraw/zinc/02/23/47/169022347.db2.gz BARLRKAYTDVUIS-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 in-vitro AFAARN Clc1cc(-c2ccccc2)ncn1 331216 169022362 /nfs/dbraw/zinc/02/23/62/169022362.db2.gz RHTJKTOWBBKGNJ-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1cc2c(Cl)ccnc2cn1 230569148 169022404 /nfs/dbraw/zinc/02/24/04/169022404.db2.gz KBPWYDLHQXLSEY-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cc(Cl)c2n[nH]cc2c1 59914028 169022411 /nfs/dbraw/zinc/02/24/11/169022411.db2.gz PSGBPRKFNRSLBQ-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1cc2cc[nH]c2c(Cl)n1 43220730 169022446 /nfs/dbraw/zinc/02/24/46/169022446.db2.gz OALVDHPNAWHICK-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1cc(NCC2CC2)ccn1 166313290 169022460 /nfs/dbraw/zinc/02/24/60/169022460.db2.gz OXPXWLWFXKRVOI-UHFFFAOYSA-N 0 0 182.654 2.557 50 0 AFAARN Clc1cc2ccccc2[nH]1 2529232 169022500 /nfs/dbraw/zinc/02/25/00/169022500.db2.gz HBZHNVUMFPGVHW-UHFFFAOYSA-N 0 0 151.596 2.821 50 0 in-vitro AFAARN Clc1ccc(-c2csnn2)cc1 1387542 169022507 /nfs/dbraw/zinc/02/25/07/169022507.db2.gz VNVRALRGBSCEPK-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 AFAARN Clc1ccc(-c2cncnc2)cc1 16946111 169022533 /nfs/dbraw/zinc/02/25/33/169022533.db2.gz WJMTYHPVECLEHE-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 AFAARN Clc1ccc2ncsc2c1 1605362 169022667 /nfs/dbraw/zinc/02/26/67/169022667.db2.gz AIBQGOMAISTKSR-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1ccc(NC2CCC2)nc1 52211556 169022687 /nfs/dbraw/zinc/02/26/87/169022687.db2.gz JJISYCNIWVBUPR-UHFFFAOYSA-N 0 0 182.654 2.699 50 0 AFAARN Clc1ccc(OCC2CC2)nc1 85316390 169022701 /nfs/dbraw/zinc/02/27/01/169022701.db2.gz GBAZBRQNYWARHL-UHFFFAOYSA-N 0 0 183.638 2.524 50 0 AFAARN Clc1ccc2nc(C3CC3)cn2c1 501788 169022711 /nfs/dbraw/zinc/02/27/11/169022711.db2.gz HPFINAOMXOUHEV-UHFFFAOYSA-N 0 0 192.649 2.865 50 0 AFAARN Clc1ccc2cnccc2c1 16697435 169022725 /nfs/dbraw/zinc/02/27/25/169022725.db2.gz NCJNOOHAQSFEJN-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccc2c(c1)NCC21CC1 82872112 169022747 /nfs/dbraw/zinc/02/27/47/169022747.db2.gz SOCRFVQAUXFCJV-UHFFFAOYSA-N 0 0 179.650 2.797 50 0 AFAARN Clc1ccc2c(Cl)nncc2c1 34273425 169022803 /nfs/dbraw/zinc/02/28/03/169022803.db2.gz LXAZDQHYBIRAMT-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc2nc(Cl)ncc2c1 39223745 169022856 /nfs/dbraw/zinc/02/28/56/169022856.db2.gz XRATUNPMHQSOFL-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1ccc2c(c1)C1(CC1)CN2 82874020 169022865 /nfs/dbraw/zinc/02/28/65/169022865.db2.gz MKOPQNQNAIPLBB-UHFFFAOYSA-N 0 0 179.650 2.797 50 0 in-vitro AFAARN Clc1ccc2c(Cl)cnnc2c1 34084204 169022917 /nfs/dbraw/zinc/02/29/17/169022917.db2.gz NINQYOWDHNSQQS-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc2nccc(Cl)c2n1 32234144 169022927 /nfs/dbraw/zinc/02/29/27/169022927.db2.gz PSSPSOSBJIWVGU-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc(Cn2cccc2)cn1 4089600 169022959 /nfs/dbraw/zinc/02/29/59/169022959.db2.gz QAPCQRQQBMLGKC-UHFFFAOYSA-N 0 0 192.649 2.585 50 0 AFAARN Clc1ccc2c(c1)OCCCO2 68582196 169022973 /nfs/dbraw/zinc/02/29/73/169022973.db2.gz HGHWZUXLOBEGEE-UHFFFAOYSA-N 0 0 184.622 2.501 50 0 AFAARN Clc1ccc2nc(Cl)cnc2c1 46538 169022986 /nfs/dbraw/zinc/02/29/86/169022986.db2.gz WFOKVKYNVKVWFK-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1ccc2[nH]c(Cl)cc2n1 14985706 169022992 /nfs/dbraw/zinc/02/29/92/169022992.db2.gz RPMAMXHJEHUNIA-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1ccc2ncccc2c1 66127 169023011 /nfs/dbraw/zinc/02/30/11/169023011.db2.gz GKJSZXGYFJBYRQ-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccc2ccsc2n1 35975662 169023026 /nfs/dbraw/zinc/02/30/26/169023026.db2.gz FBLJMPADHWBVBA-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 AFAARN Clc1ccc(Cl)cc1 388507 169023080 /nfs/dbraw/zinc/02/30/80/169023080.db2.gz OCJBOOLMMGQPQU-UHFFFAOYSA-N 0 0 147.004 2.993 50 0 biogenic,in-man AFAARN Clc1ccc2c(c1)NCCC2 8699731 169023116 /nfs/dbraw/zinc/02/31/16/169023116.db2.gz WVEIRFXVLXAKLS-UHFFFAOYSA-N 0 0 167.639 2.698 50 0 in-vitro AFAARN Clc1ccc2cnc(Cl)nc2c1 95934998 169023123 /nfs/dbraw/zinc/02/31/23/169023123.db2.gz CBPZMPNJBUJQQY-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc2cccnc2c1 5331475 169023150 /nfs/dbraw/zinc/02/31/50/169023150.db2.gz QNGUPQRODVPRDC-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccc([C@H]2[NH2+]CCS2)cc1 56894658 169023168 /nfs/dbraw/zinc/02/31/68/169023168.db2.gz CRGIYWDTHYLXNH-VIFPVBQESA-N 0 0 199.706 2.675 50 0 in-vitro AFAARN Clc1ccc2[nH]c(Cl)nc2c1 5462529 169023218 /nfs/dbraw/zinc/02/32/18/169023218.db2.gz LLIARSREYVCQHL-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1ccc(NCC2CC2)nc1 21506930 169023236 /nfs/dbraw/zinc/02/32/36/169023236.db2.gz UHEGMHVPVZTRSW-UHFFFAOYSA-N 0 0 182.654 2.557 50 0 AFAARN Clc1ccc2ncnc(Cl)c2c1 397004 169023276 /nfs/dbraw/zinc/02/32/76/169023276.db2.gz JEBCOVKUVLFOGR-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc2c(n1)CCCC2 26507344 169023289 /nfs/dbraw/zinc/02/32/89/169023289.db2.gz ZUXMRCHYHAWERW-UHFFFAOYSA-N 0 0 167.639 2.614 50 0 in-vitro AFAARN Clc1ccc2ccc(Cl)nc2n1 22057034 169023303 /nfs/dbraw/zinc/02/33/03/169023303.db2.gz BCTQOZWTYDPEPM-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc2ncc(Cl)nc2c1 2580937 169023391 /nfs/dbraw/zinc/02/33/91/169023391.db2.gz YNASAKVGUCRNEP-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc2ccncc2c1 400337 169023558 /nfs/dbraw/zinc/02/35/58/169023558.db2.gz PIOJSCVWTGEZLN-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccc2ncc(Cl)n2c1 89201966 169023618 /nfs/dbraw/zinc/02/36/18/169023618.db2.gz MEWVPEBZKYZQRH-UHFFFAOYSA-N 0 0 187.029 2.641 50 0 AFAARN Clc1ccc2n[nH]cc2c1Cl 15107607 169023640 /nfs/dbraw/zinc/02/36/40/169023640.db2.gz QEJQOQVDJFLFJJ-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1ccc(Cl)c2[nH]cnc12 73634599 169023657 /nfs/dbraw/zinc/02/36/57/169023657.db2.gz BYZKIRGRWFJGIY-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 AFAARN Clc1ccc2c(c1)C=CC2 67175968 169023661 /nfs/dbraw/zinc/02/36/61/169023661.db2.gz UYDGBPWSONPHKY-UHFFFAOYSA-N 0 0 150.608 2.909 50 0 in-vitro AFAARN Clc1ccc2[nH]nc(Cl)c2c1 4878045 169023727 /nfs/dbraw/zinc/02/37/27/169023727.db2.gz QQZISIWJMCCCNH-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1ccc2[nH]ccc2c1 157082 169023786 /nfs/dbraw/zinc/02/37/86/169023786.db2.gz MYTGFBZJLDLWQG-UHFFFAOYSA-N 0 0 151.596 2.821 50 0 in-vitro AFAARN Clc1ccc2c(c1)nc1n2CCC1 32232219 169023794 /nfs/dbraw/zinc/02/37/94/169023794.db2.gz MASPHHVIOIFIJH-UHFFFAOYSA-N 0 0 192.649 2.636 50 0 AFAARN Clc1ccc2cc[nH]c2c1 153934 169023814 /nfs/dbraw/zinc/02/38/14/169023814.db2.gz YTYIMDRWPTUAHP-UHFFFAOYSA-N 0 0 151.596 2.821 50 0 in-vitro AFAARN Clc1ccc2c(Cl)ccnc2n1 34594979 169023826 /nfs/dbraw/zinc/02/38/26/169023826.db2.gz UXTNCJSJGKRLSV-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1ccc(Cn2ccnc2)cc1 161401 169023866 /nfs/dbraw/zinc/02/38/66/169023866.db2.gz RPLWYOLCHGTNSX-UHFFFAOYSA-N 0 0 192.649 2.585 50 0 in-vivo AFAARN Clc1ccc2c(c1)CCCN2 12946161 169023880 /nfs/dbraw/zinc/02/38/80/169023880.db2.gz PASUADIMFGAUDB-UHFFFAOYSA-N 0 0 167.639 2.698 50 0 in-vitro AFAARN Clc1ccc2ccccc2n1 262512 169023906 /nfs/dbraw/zinc/02/39/06/169023906.db2.gz OFUFXTHGZWIDDB-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccc2c(c1)CCC2 1691211 169023930 /nfs/dbraw/zinc/02/39/30/169023930.db2.gz ZEPFMUDJBSAEJR-UHFFFAOYSA-N 0 0 152.624 2.829 50 0 AFAARN Clc1ccc2c(Cl)ncnc2c1 397483 169023938 /nfs/dbraw/zinc/02/39/38/169023938.db2.gz FDPHWQSGEWRZOL-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1ccc(OC2CC2)cc1 95727163 169023957 /nfs/dbraw/zinc/02/39/57/169023957.db2.gz SXVATYXPOBMGDL-UHFFFAOYSA-N 0 0 168.623 2.881 50 0 in-vitro AFAARN Clc1ccc2c(c1)NCCS2 4219230 169024039 /nfs/dbraw/zinc/02/40/39/169024039.db2.gz MQJYQSKAJAUCJD-UHFFFAOYSA-N 0 0 185.679 2.858 50 0 in-vitro AFAARN Clc1cccc2c1CCCN2 8699721 169024271 /nfs/dbraw/zinc/02/42/71/169024271.db2.gz BKEUNVPURFJRTB-UHFFFAOYSA-N 0 0 167.639 2.698 50 0 in-vitro AFAARN Clc1ccccc1C1=NCCS1 3629593 169024441 /nfs/dbraw/zinc/02/44/41/169024441.db2.gz HBCDHEZFSLCGSD-UHFFFAOYSA-N 0 0 197.690 2.833 50 0 AFAARN Clc1ccc2sccc2n1 39224075 169024517 /nfs/dbraw/zinc/02/45/17/169024517.db2.gz DINNLDMXTNAIQE-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1ccccc1[C@H]1NCCS1 19735264 169024551 /nfs/dbraw/zinc/02/45/51/169024551.db2.gz KRHLVQZFBQEBFU-VIFPVBQESA-N 0 0 199.706 2.675 50 0 AFAARN Clc1ccccc1Cn1cccn1 34500976 169024567 /nfs/dbraw/zinc/02/45/67/169024567.db2.gz GTLSFZILCFAVKY-UHFFFAOYSA-N 0 0 192.649 2.585 50 0 in-vitro AFAARN Clc1cccc2cc[nH]c12 403204 169024578 /nfs/dbraw/zinc/02/45/78/169024578.db2.gz WMYQAKANKREQLM-UHFFFAOYSA-N 0 0 151.596 2.821 50 0 in-vitro AFAARN Clc1ccccc1[C@@H]1NCCS1 19735263 169024582 /nfs/dbraw/zinc/02/45/82/169024582.db2.gz KRHLVQZFBQEBFU-SECBINFHSA-N 0 0 199.706 2.675 50 0 AFAARN Clc1ccnc(C2CC2)c1 82407193 169024627 /nfs/dbraw/zinc/02/46/27/169024627.db2.gz CYJHHFWJKUXBRT-UHFFFAOYSA-N 0 0 153.612 2.612 50 0 AFAARN Clc1ccccc1-c1cc[nH]n1 109075 169024637 /nfs/dbraw/zinc/02/46/37/169024637.db2.gz DWBQZNMWKPXWEK-UHFFFAOYSA-N 0 0 178.622 2.730 50 0 AFAARN Clc1cccc(Cn2ccnc2)c1 35143438 169024641 /nfs/dbraw/zinc/02/46/41/169024641.db2.gz DARGVYVMURXBSO-UHFFFAOYSA-N 0 0 192.649 2.585 50 0 in-vivo AFAARN Clc1cccc(C2CC2)n1 82407194 169024648 /nfs/dbraw/zinc/02/46/48/169024648.db2.gz FHJUAUOFEVKXEL-UHFFFAOYSA-N 0 0 153.612 2.612 50 0 in-vitro AFAARN Clc1ccccc1Cn1ccnc1 26473883 169024727 /nfs/dbraw/zinc/02/47/27/169024727.db2.gz FGLXEODJTYLSDV-UHFFFAOYSA-N 0 0 192.649 2.585 50 0 AFAARN Clc1cccc(-n2ccnc2)c1 1755542 169024737 /nfs/dbraw/zinc/02/47/37/169024737.db2.gz LEKTXVRARNYCNV-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 in-vitro AFAARN Clc1cccc2cccnc12 1687638 169024801 /nfs/dbraw/zinc/02/48/01/169024801.db2.gz RUSMDMDNFUYZTM-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccnc(C2CCCC2)n1 37756668 169024815 /nfs/dbraw/zinc/02/48/15/169024815.db2.gz HDUWAKKBIRIJTN-UHFFFAOYSA-N 0 0 182.654 2.788 50 0 in-vitro AFAARN Clc1cccc2c1OCCC2 104377764 169024818 /nfs/dbraw/zinc/02/48/18/169024818.db2.gz CYSQTUPJQFEKES-UHFFFAOYSA-N 0 0 168.623 2.665 50 0 AFAARN Clc1cccc(C2=NCCC2)c1 71615063 169024914 /nfs/dbraw/zinc/02/49/14/169024914.db2.gz FHVNCODOPTYOJD-UHFFFAOYSA-N 0 0 179.650 2.923 50 0 AFAARN Clc1cccnc1C1CC1 90413184 169025043 /nfs/dbraw/zinc/02/50/43/169025043.db2.gz NQLWSKQUGUMFTF-UHFFFAOYSA-N 0 0 153.612 2.612 50 0 in-vitro AFAARN Clc1ccnc(-c2ccccn2)c1 34497381 169025162 /nfs/dbraw/zinc/02/51/62/169025162.db2.gz IXEGJZGCPOORDR-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 AFAARN Clc1ccccc1Cl 388506 169025168 /nfs/dbraw/zinc/02/51/68/169025168.db2.gz RFFLAFLAYFXFSW-UHFFFAOYSA-N 0 0 147.004 2.993 50 0 in-vivo AFAARN Clc1cccc(-n2cccn2)c1 35728287 169025171 /nfs/dbraw/zinc/02/51/71/169025171.db2.gz UKTWBTORFIIARB-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 AFAARN Clc1cccc2cnsc12 86012694 169025189 /nfs/dbraw/zinc/02/51/89/169025189.db2.gz VSVKOUBCDZYAQY-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 AFAARN Clc1ccc2scnc2c1 2559776 169025191 /nfs/dbraw/zinc/02/51/91/169025191.db2.gz YTSFYTDPSSFCLU-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1ccn2c(Cl)cnc2c1 89202128 169025192 /nfs/dbraw/zinc/02/51/92/169025192.db2.gz RBIMNAOARNUPRG-UHFFFAOYSA-N 0 0 187.029 2.641 50 0 AFAARN Clc1cccc(-c2cc[nH]n2)c1 15020424 169025222 /nfs/dbraw/zinc/02/52/22/169025222.db2.gz HSZSUEDJQQWSHX-UHFFFAOYSA-N 0 0 178.622 2.730 50 0 in-vitro AFAARN Clc1cccc(-c2ccccn2)n1 35653880 169025224 /nfs/dbraw/zinc/02/52/24/169025224.db2.gz XRCUTZKABNKOEY-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1ccccc1-c1ncco1 2513521 169025225 /nfs/dbraw/zinc/02/52/25/169025225.db2.gz IWUACMRENZNWBB-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN Clc1cccc2c1CC=C2 71241962 169025227 /nfs/dbraw/zinc/02/52/27/169025227.db2.gz JELMOBXAHCEEQB-UHFFFAOYSA-N 0 0 150.608 2.909 50 0 in-vitro AFAARN Clc1cccc2[nH]ccc12 407089 169025264 /nfs/dbraw/zinc/02/52/64/169025264.db2.gz SVLZRCRXNHITBY-UHFFFAOYSA-N 0 0 151.596 2.821 50 0 in-vitro AFAARN Clc1ccccc1-c1cnco1 2575163 169025266 /nfs/dbraw/zinc/02/52/66/169025266.db2.gz DMZJGPXZLVUMIN-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN Clc1cccc2c1NCC21CC1 96028800 169025289 /nfs/dbraw/zinc/02/52/89/169025289.db2.gz BYMOKQDKWNZTSG-UHFFFAOYSA-N 0 0 179.650 2.797 50 0 AFAARN Clc1cccc(N2CCCC2)c1 16124283 169025348 /nfs/dbraw/zinc/02/53/48/169025348.db2.gz SYYZESGQAICJGW-UHFFFAOYSA-N 0 0 181.666 2.940 50 0 in-vitro AFAARN Clc1ccccc1-n1ccnc1 157127 169025350 /nfs/dbraw/zinc/02/53/50/169025350.db2.gz ZGGZGKAVJNFVHE-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 in-vitro AFAARN Clc1cccc(-c2cccnc2)n1 38916617 169025362 /nfs/dbraw/zinc/02/53/62/169025362.db2.gz UCUYYVLLYRTQBN-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 AFAARN Clc1cccc([C@H]2[NH2+]CCS2)c1 53993669 169025459 /nfs/dbraw/zinc/02/54/59/169025459.db2.gz VLJRCRMLQIRLLA-VIFPVBQESA-N 0 0 199.706 2.675 50 0 in-vitro AFAARN Clc1ccn2cc(Cl)nc2c1 14982625 169025473 /nfs/dbraw/zinc/02/54/73/169025473.db2.gz MVPJHWXTBGICAY-UHFFFAOYSA-N 0 0 187.029 2.641 50 0 in-vitro AFAARN Clc1cccc2scnc12 34499397 169025562 /nfs/dbraw/zinc/02/55/62/169025562.db2.gz IFEPGHPDQJOYGG-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1cccc(-c2ncco2)c1 58519404 169025567 /nfs/dbraw/zinc/02/55/67/169025567.db2.gz KAELCLQNAMTZQP-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN Clc1ccccc1C1=NCCC1 34356220 169025580 /nfs/dbraw/zinc/02/55/80/169025580.db2.gz LRSMQEJORMBCBW-UHFFFAOYSA-N 0 0 179.650 2.923 50 0 AFAARN Clc1cccnc1OC1CCC1 97758337 169025693 /nfs/dbraw/zinc/02/56/93/169025693.db2.gz JLHCDJVUNYYUDY-UHFFFAOYSA-N 0 0 183.638 2.666 50 0 AFAARN Clc1cccc2c1C=CC2 59289129 169025702 /nfs/dbraw/zinc/02/57/02/169025702.db2.gz JGBBOGMJBWWKHH-UHFFFAOYSA-N 0 0 150.608 2.909 50 0 AFAARN Clc1cccc2cnccc12 1592022 169025704 /nfs/dbraw/zinc/02/57/04/169025704.db2.gz PJHSMEMFNSINJE-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1cccc(Cl)c1 388095 169025746 /nfs/dbraw/zinc/02/57/46/169025746.db2.gz ZPQOPVIELGIULI-UHFFFAOYSA-N 0 0 147.004 2.993 50 0 in-man AFAARN Clc1cccc(-c2ccno2)c1 40456628 169025749 /nfs/dbraw/zinc/02/57/49/169025749.db2.gz CFYQBZOVTJXQDQ-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN Clc1cccc2ncnc(Cl)c12 1691593 169025751 /nfs/dbraw/zinc/02/57/51/169025751.db2.gz PCCZEWAQRDIOKD-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cccc2c1NCCC2 19258100 169025754 /nfs/dbraw/zinc/02/57/54/169025754.db2.gz NLSDMOYGCYVCFC-UHFFFAOYSA-N 0 0 167.639 2.698 50 0 in-vitro AFAARN Clc1cccc2ncccc12 35015 169025773 /nfs/dbraw/zinc/02/57/73/169025773.db2.gz HJSRGOVAIOPERP-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccnc(-c2ccccc2)n1 300031 169025809 /nfs/dbraw/zinc/02/58/09/169025809.db2.gz RDLQLVAVVVLVEW-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1cccc(-c2cnco2)c1 106619 169025819 /nfs/dbraw/zinc/02/58/19/169025819.db2.gz NJVHPUNGYNOCQN-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN Clc1ccccc1-n1cccn1 35728252 169025831 /nfs/dbraw/zinc/02/58/31/169025831.db2.gz AYXHPCKZSBQLEE-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 in-vitro AFAARN Clc1cncc(C2CC2)c1 91365468 169025975 /nfs/dbraw/zinc/02/59/75/169025975.db2.gz VDCMULOWOZXEJD-UHFFFAOYSA-N 0 0 153.612 2.612 50 0 AFAARN Clc1cncc(-c2cccs2)n1 84025484 169026214 /nfs/dbraw/zinc/02/62/14/169026214.db2.gz ZRJPQLRFJSALKJ-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 AFAARN Clc1cnc(Br)s1 40448301 169026269 /nfs/dbraw/zinc/02/62/69/169026269.db2.gz FYKOEXGDJNPHQV-UHFFFAOYSA-N 0 0 198.472 2.559 50 0 in-vitro AFAARN Clc1cnc2cccc(Cl)c2n1 39075262 169026281 /nfs/dbraw/zinc/02/62/81/169026281.db2.gz OSJZMZFNSNCFCO-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1n[nH]c(C2CCCCC2)n1 61714958 169026298 /nfs/dbraw/zinc/02/62/98/169026298.db2.gz RCKMPTBYTKIOLY-UHFFFAOYSA-N 0 0 185.658 2.506 50 0 AFAARN Clc1ccnn1C1CCCC1 137312369 169026327 /nfs/dbraw/zinc/02/63/27/169026327.db2.gz ZPIXVEQCGSWFEL-UHFFFAOYSA-N 0 0 170.643 2.652 50 0 AFAARN Clc1csc(Br)n1 84236413 169026336 /nfs/dbraw/zinc/02/63/36/169026336.db2.gz WOUPIOIURYZNRU-UHFFFAOYSA-N 0 0 198.472 2.559 50 0 in-vitro AFAARN Clc1ccncc1C1CC1 91366058 169026365 /nfs/dbraw/zinc/02/63/65/169026365.db2.gz UGUMXLGYXPEPCT-UHFFFAOYSA-N 0 0 153.612 2.612 50 0 AFAARN Clc1ccnc2[nH]cc(Cl)c12 82046688 169026418 /nfs/dbraw/zinc/02/64/18/169026418.db2.gz HWAWXODTHPSRKK-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 AFAARN Clc1ccnc2c(Cl)nccc12 72194103 169026473 /nfs/dbraw/zinc/02/64/73/169026473.db2.gz WHJPXKCFKJMNKT-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cnc2c(Cl)ccnc2c1 32234235 169026546 /nfs/dbraw/zinc/02/65/46/169026546.db2.gz BMNVIIMWNOTDPE-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1cnc2nc(Cl)ccc2c1 77032102 169026561 /nfs/dbraw/zinc/02/65/61/169026561.db2.gz KHTSXPVKNKHVDM-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1cnn(-c2ccccc2)c1 331162 169026628 /nfs/dbraw/zinc/02/66/28/169026628.db2.gz OAWHISBYSDFHHU-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 AFAARN Clc1cnc(-c2ccccc2)cn1 1020119 169026636 /nfs/dbraw/zinc/02/66/36/169026636.db2.gz IKWXPYFPNVAWJY-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1cnc2c(Cl)cccc2n1 39169062 169026691 /nfs/dbraw/zinc/02/66/91/169026691.db2.gz UMVYPMIZWHTLFF-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1ccsc1-c1cc[nH]n1 1397739 169026718 /nfs/dbraw/zinc/02/67/18/169026718.db2.gz HWXAHRPTUBINPQ-UHFFFAOYSA-N 0 0 184.651 2.792 50 0 in-vitro AFAARN Clc1cnn(C2CCCC2)c1 41367878 169026748 /nfs/dbraw/zinc/02/67/48/169026748.db2.gz QVGKKVONUGQPTL-UHFFFAOYSA-N 0 0 170.643 2.652 50 0 AFAARN Clc1cncc2ccccc12 331147 169026791 /nfs/dbraw/zinc/02/67/91/169026791.db2.gz LBEQEEIDWHKVAR-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1cn(-c2ccccc2)cn1 69949508 169026814 /nfs/dbraw/zinc/02/68/14/169026814.db2.gz VOAWQKKQTOEJSG-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 AFAARN Clc1ccnc2ccccc12 52598 169026831 /nfs/dbraw/zinc/02/68/31/169026831.db2.gz KNDOFJFSHZCKGT-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1cnc2[nH]ccc2c1Cl 35270587 169026878 /nfs/dbraw/zinc/02/68/78/169026878.db2.gz JCLZDOZRYOFSNV-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 in-vitro AFAARN Clc1cncc(-c2ccccc2)n1 33784111 169026917 /nfs/dbraw/zinc/02/69/17/169026917.db2.gz XSCFGLUXJLGZJE-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1cnc2nc(Cl)oc2c1 83255224 169026968 /nfs/dbraw/zinc/02/69/68/169026968.db2.gz UXHZPPFUUBFDIP-UHFFFAOYSA-N 0 0 189.001 2.530 50 0 AFAARN Clc1ccnc2c1CCCC2 82046802 169026983 /nfs/dbraw/zinc/02/69/83/169026983.db2.gz PAEQYSUYGGYPRU-UHFFFAOYSA-N 0 0 167.639 2.614 50 0 in-vitro AFAARN Clc1cnc2ccccc2c1 1693309 169027006 /nfs/dbraw/zinc/02/70/06/169027006.db2.gz FLORQCMDMHHIHN-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1ccnc2ccsc12 30677668 169027015 /nfs/dbraw/zinc/02/70/15/169027015.db2.gz GYQUXKQLCNFKQT-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1ccnc2sccc12 32208421 169027039 /nfs/dbraw/zinc/02/70/39/169027039.db2.gz QWAORBHZRDAYQE-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1nccc2sccc12 2386297 169027202 /nfs/dbraw/zinc/02/72/02/169027202.db2.gz VFPFMOXMHVQFNR-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1nsc2ccccc12 2380704 169027232 /nfs/dbraw/zinc/02/72/32/169027232.db2.gz BCPVKLRBQLRWDQ-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1ncc(-c2ccccc2)o1 21987347 169027343 /nfs/dbraw/zinc/02/73/43/169027343.db2.gz RQAIEHDXUZPMBJ-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN Clc1nnc(-c2ccccc2)s1 330093 169027524 /nfs/dbraw/zinc/02/75/24/169027524.db2.gz ASSPGHHANNDMET-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 in-vitro AFAARN Clc1ncc2c(Cl)cccc2n1 85210402 169027596 /nfs/dbraw/zinc/02/75/96/169027596.db2.gz AVAFDZKBQKLGMN-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1nc(-c2ccccc2)c[nH]1 16887553 169027606 /nfs/dbraw/zinc/02/76/06/169027606.db2.gz YCUAGVOYWABQQQ-UHFFFAOYSA-N 0 0 178.622 2.730 50 0 in-vitro AFAARN Clc1ncnc2c(Cl)cccc12 1690743 169027636 /nfs/dbraw/zinc/02/76/36/169027636.db2.gz LGRUYTZVYJCUTH-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Clc1nccc(-c2cccs2)n1 12370889 169027648 /nfs/dbraw/zinc/02/76/48/169027648.db2.gz DTDHCBGOLGIIOA-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 in-vitro AFAARN Clc1ncncc1-c1ccccc1 3852495 169027724 /nfs/dbraw/zinc/02/77/24/169027724.db2.gz RKDLCPYEVZVXGD-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1nsc(-c2ccccc2)n1 4127739 169027778 /nfs/dbraw/zinc/02/77/78/169027778.db2.gz ZGROIHXQCKYCPT-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 AFAARN Clc1nccc2c3c([nH]c12)CCC3 96321454 169027904 /nfs/dbraw/zinc/02/79/04/169027904.db2.gz GXYFMWSZWRVRSU-UHFFFAOYSA-N 0 0 192.649 2.705 50 0 in-vitro AFAARN Clc1nccc(-c2ccsc2)n1 34227229 169027925 /nfs/dbraw/zinc/02/79/25/169027925.db2.gz GMMIEOYPIKYMEE-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 AFAARN Clc1ncc(-c2ccccc2)cn1 2523020 169027944 /nfs/dbraw/zinc/02/79/44/169027944.db2.gz JJNIWMPNOFGQEA-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1snnc1-c1ccccc1 168292 169027951 /nfs/dbraw/zinc/02/79/51/169027951.db2.gz SQCPDDVZJOHPAZ-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 AFAARN Clc1nccc(-c2ccccc2)n1 2023648 169028115 /nfs/dbraw/zinc/02/81/15/169028115.db2.gz AAZYJKNISGEWEV-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 in-vitro AFAARN Clc1ncccc1-n1cccc1 1519945 169028148 /nfs/dbraw/zinc/02/81/48/169028148.db2.gz YPHURMQZAOERMW-UHFFFAOYSA-N 0 0 178.622 2.526 50 0 in-vitro AFAARN Clc1nnc(Cl)c2ccccc12 39640 169028154 /nfs/dbraw/zinc/02/81/54/169028154.db2.gz ODCNAEMHGMYADO-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN Clc1snc2ccccc12 38888459 169028231 /nfs/dbraw/zinc/02/82/31/169028231.db2.gz CIFCCUQGFJASPU-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1ncc(Br)s1 38350730 169028267 /nfs/dbraw/zinc/02/82/67/169028267.db2.gz DKJFZOGJTDCZQU-UHFFFAOYSA-N 0 0 198.472 2.559 50 0 in-vitro AFAARN Clc1nccnc1-c1ccccc1 343464 169028356 /nfs/dbraw/zinc/02/83/56/169028356.db2.gz CAPLTXKTKMPKED-UHFFFAOYSA-N 0 0 190.633 2.797 50 0 AFAARN Clc1nc2sccn2c1Cl 20282721 169028389 /nfs/dbraw/zinc/02/83/89/169028389.db2.gz URPPMRGEGZBMHO-UHFFFAOYSA-N 0 0 193.058 2.703 50 0 in-vitro AFAARN Clc1ncc(C2CC2)c(Cl)n1 88189379 169028415 /nfs/dbraw/zinc/02/84/15/169028415.db2.gz KKSKKVUKDFJQMS-UHFFFAOYSA-N 0 0 189.045 2.661 50 0 in-vitro AFAARN Clc1nccc2ccccc12 388359 169028476 /nfs/dbraw/zinc/02/84/76/169028476.db2.gz MSQCQINLJMEVNJ-UHFFFAOYSA-N 0 0 163.607 2.888 50 0 in-vitro AFAARN Clc1nccc2ccsc12 2540587 169028494 /nfs/dbraw/zinc/02/84/94/169028494.db2.gz HRHLEPHFARWKKU-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Clc1ncccc1C1CC1 59895636 169028551 /nfs/dbraw/zinc/02/85/51/169028551.db2.gz YYGGOZSJFITZCR-UHFFFAOYSA-N 0 0 153.612 2.612 50 0 AFAARN Clc1nsnc1-c1ccccc1 169460 169028558 /nfs/dbraw/zinc/02/85/58/169028558.db2.gz AKHLEAKSFDZHLQ-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 in-vitro AFAARN Clc1ncc2cccc(Cl)c2n1 85220975 169028566 /nfs/dbraw/zinc/02/85/66/169028566.db2.gz JLCHUDPERPLJPI-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN Cn1c(-c2ccccc2)c[nH]c1=S 5730869 169028695 /nfs/dbraw/zinc/02/86/95/169028695.db2.gz XGMUOBZHQAVQNX-UHFFFAOYSA-N 0 0 190.271 2.750 50 0 in-vitro AFAARN Cn1c(-c2ccco2)nc2ccccc21 572339 169029557 /nfs/dbraw/zinc/02/95/57/169029557.db2.gz YVQCETOZYJRBBS-UHFFFAOYSA-N 0 0 198.225 2.833 50 0 AFAARN Cn1c(C=O)c(Cl)c2ccccc21 6550254 169030439 /nfs/dbraw/zinc/03/04/39/169030439.db2.gz WGXUSIVWAUMPNX-UHFFFAOYSA-N 0 0 193.633 2.644 50 0 AFAARN Cn1c(C(C)(C)C)cc2cccnc21 1402659 169030682 /nfs/dbraw/zinc/03/06/82/169030682.db2.gz INRHCCQAZBZFKW-UHFFFAOYSA-N 0 0 188.274 2.871 50 0 AFAARN Cn1c(=S)sc2ccccc21 39665 169030711 /nfs/dbraw/zinc/03/07/11/169030711.db2.gz IRNRNPNZAKHEAW-UHFFFAOYSA-N 0 0 181.285 2.969 50 0 AFAARN Cn1c(C2CCCCC2)n[nH]c1=S 17957871 169030866 /nfs/dbraw/zinc/03/08/66/169030866.db2.gz GEEGFTNWHBZPJG-UHFFFAOYSA-N 0 0 197.307 2.525 50 0 in-vitro AFAARN Cn1c(C=O)cc2cc(Cl)ccc21 16941659 169031128 /nfs/dbraw/zinc/03/11/28/169031128.db2.gz SNHRITPGIZRMKC-UHFFFAOYSA-N 0 0 193.633 2.644 50 0 in-vitro AFAARN Cn1c(=S)oc2ccccc21 66118 169031296 /nfs/dbraw/zinc/03/12/96/169031296.db2.gz VMOIPIVQHVFUFO-UHFFFAOYSA-N 0 0 165.217 2.501 50 0 in-vitro AFAARN Cn1c(=S)[nH]c2cc(Cl)ccc21 28639990 169031336 /nfs/dbraw/zinc/03/13/36/169031336.db2.gz WLOTVFRYXAJOSM-UHFFFAOYSA-N 0 0 198.678 2.889 50 0 AFAARN Cn1c(=S)ccc2ccccc21 179465 169031418 /nfs/dbraw/zinc/03/14/18/169031418.db2.gz PBRBGUUOYSTUHP-UHFFFAOYSA-N 0 0 175.256 2.908 50 0 AFAARN Cn1c(Cl)cc2ccccc21 39216778 169032260 /nfs/dbraw/zinc/03/22/60/169032260.db2.gz QLATXALTCNYKEO-UHFFFAOYSA-N 0 0 165.623 2.832 50 0 AFAARN Cn1c(Cl)cnc1-c1ccccc1 5783558 169032521 /nfs/dbraw/zinc/03/25/21/169032521.db2.gz VRRDPPHOZQOYGA-UHFFFAOYSA-N 0 0 192.649 2.741 50 0 AFAARN Cn1c(Cl)c(C=O)c2ccccc21 168356 169032903 /nfs/dbraw/zinc/03/29/03/169032903.db2.gz HUVIBKTZVLYGIR-UHFFFAOYSA-N 0 0 193.633 2.644 50 0 in-vitro AFAARN Cn1c2ccccc2c2ccncc21 5161573 169034419 /nfs/dbraw/zinc/03/44/19/169034419.db2.gz MABOIYXDALNSES-UHFFFAOYSA-N 0 0 182.226 2.727 50 0 in-vitro AFAARN Cn1c2c(c3ccccc31)CCCC2=O 1508908 169035319 /nfs/dbraw/zinc/03/53/19/169035319.db2.gz IGFSAVURETUQDW-UHFFFAOYSA-N 0 0 199.253 2.697 50 0 in-vitro AFAARN Cn1c2c(c3ccccc31)C(=O)CCC2 52623 169035531 /nfs/dbraw/zinc/03/55/31/169035531.db2.gz HHJUJCWZKJMCLC-UHFFFAOYSA-N 0 0 199.253 2.697 50 0 biogenic,in-vitro AFAARN Cn1cc(-c2ccccc2Cl)cn1 49806970 169035574 /nfs/dbraw/zinc/03/55/74/169035574.db2.gz QRQLODVURWDTTB-UHFFFAOYSA-N 0 0 192.649 2.741 50 0 AFAARN Cn1c2ccccc2c2cc(N)ccc21 2000622 169035649 /nfs/dbraw/zinc/03/56/49/169035649.db2.gz AIMXMLCYGWOKDI-UHFFFAOYSA-N 0 0 196.253 2.914 50 0 AFAARN Cn1cc(C(F)(F)F)ccc1=S 4176633 169037191 /nfs/dbraw/zinc/03/71/91/169037191.db2.gz LVPVTZUMWSHLJN-UHFFFAOYSA-N 0 0 193.193 2.773 50 0 AFAARN Cn1cc(C=O)c2ccc(Cl)cc21 58823858 169038852 /nfs/dbraw/zinc/03/88/52/169038852.db2.gz ZPCNJRXHEZRJSU-UHFFFAOYSA-N 0 0 193.633 2.644 50 0 in-vitro AFAARN Cn1cc(Cl)c2ccccc21 86485926 169039968 /nfs/dbraw/zinc/03/99/68/169039968.db2.gz NTDMKGOOZUQYDH-UHFFFAOYSA-N 0 0 165.623 2.832 50 0 AFAARN Cn1cccc1-c1nc2ccccc2[nH]1 5453838 169047448 /nfs/dbraw/zinc/04/74/48/169047448.db2.gz PVBGKHIXJFVFBP-UHFFFAOYSA-N 0 0 197.241 2.568 50 0 AFAARN Cn1ccc2ccc(Cl)cc21 16677932 169047836 /nfs/dbraw/zinc/04/78/36/169047836.db2.gz YDLOPHRVGMIZDX-UHFFFAOYSA-N 0 0 165.623 2.832 50 0 in-vitro AFAARN Cn1ccc2c3ccccc3nc-2c1 101938385 169048233 /nfs/dbraw/zinc/04/82/33/169048233.db2.gz UDHBHTHWWOQPBW-UHFFFAOYSA-N 0 0 182.226 2.678 50 0 AFAARN Cn1ccc2c3ccn(C)c3ccc21 401271 169048260 /nfs/dbraw/zinc/04/82/60/169048260.db2.gz MVMZPOZNDQXFEY-UHFFFAOYSA-N 0 0 184.242 2.670 50 0 AFAARN Cn1ccc2cc(Cl)ccc21 71255460 169048780 /nfs/dbraw/zinc/04/87/80/169048780.db2.gz UAUJZFNYIBXEDG-UHFFFAOYSA-N 0 0 165.623 2.832 50 0 AFAARN Cn1cccc2c3ccccc3nc1-2 6072423 169049947 /nfs/dbraw/zinc/04/99/47/169049947.db2.gz OOMREJOXOCWRAS-UHFFFAOYSA-N 0 0 182.226 2.678 50 0 AFAARN Cn1cnc(-c2ccc(Cl)cc2)c1 41206119 169054206 /nfs/dbraw/zinc/05/42/06/169054206.db2.gz HNSHEMLQWGMAOO-UHFFFAOYSA-N 0 0 192.649 2.741 50 0 AFAARN Cn1ncc2c1[C@@]1(C)CC[C@@H]2C1(C)C 387818 169064420 /nfs/dbraw/zinc/06/44/20/169064420.db2.gz TZINPEQIWSNFOI-JOYOIKCWSA-N 0 0 190.290 2.595 50 0 AFAARN Cn1ncc2c1[C@]1(C)CC[C@H]2C1(C)C 387817 169066046 /nfs/dbraw/zinc/06/60/46/169066046.db2.gz TZINPEQIWSNFOI-SKDRFNHKSA-N 0 0 190.290 2.595 50 0 AFAARN F/C(Cl)=C(\F)Cl 66322057 169069416 /nfs/dbraw/zinc/06/94/16/169069416.db2.gz UPVJEODAZWTJKZ-UPHRSURJSA-N 0 0 132.924 2.530 50 0 AFAARN F/C(=C\Br)C(F)(F)F 63457958 169069437 /nfs/dbraw/zinc/06/94/37/169069437.db2.gz RRUCZSCEAWFDBM-UPHRSURJSA-N 0 0 192.937 2.755 50 0 in-vitro AFAARN F/C(Cl)=C\C(F)(F)F 66325895 169069653 /nfs/dbraw/zinc/06/96/53/169069653.db2.gz PNWJILFKWURCIR-UPHRSURJSA-N 0 0 148.486 2.598 50 0 AFAARN Cn1sc2ccccc2c1=S 4823373 169069729 /nfs/dbraw/zinc/06/97/29/169069729.db2.gz RHJDOWRMOQVRAU-UHFFFAOYSA-N 0 0 181.285 2.969 50 0 AFAARN F/C=C(\Br)C(F)(F)F 64220201 169069995 /nfs/dbraw/zinc/06/99/95/169069995.db2.gz GJAJMLHFWTWPES-UPHRSURJSA-N 0 0 192.937 2.755 50 0 in-vitro AFAARN F/C=C(/Br)C(F)(F)F 71617362 169070353 /nfs/dbraw/zinc/07/03/53/169070353.db2.gz GJAJMLHFWTWPES-OWOJBTEDSA-N 0 0 192.937 2.755 50 0 AFAARN FC(F)(F)Oc1ccccc1 167127 169070767 /nfs/dbraw/zinc/07/07/67/169070767.db2.gz GQHWSLKNULCZGI-UHFFFAOYSA-N 0 0 162.110 2.585 50 0 AFAARN FC(F)(F)C1(c2ccccc2)N=N1 38266279 169070954 /nfs/dbraw/zinc/07/09/54/169070954.db2.gz IXEVBKYJNFWMPR-UHFFFAOYSA-N 0 0 186.136 2.868 50 0 in-vitro AFAARN FC(F)(F)CCC(F)(F)F 1847449 169071004 /nfs/dbraw/zinc/07/10/04/169071004.db2.gz CXIGIYYQHHRBJC-UHFFFAOYSA-N 0 0 166.064 2.891 50 0 AFAARN FC(F)(F)CNc1ccccc1 2040769 169071095 /nfs/dbraw/zinc/07/10/95/169071095.db2.gz IHCPNFMGAKAAKN-UHFFFAOYSA-N 0 0 175.153 2.661 50 0 in-vitro AFAARN FC(F)(F)Oc1cccnc1Cl 82046465 169071102 /nfs/dbraw/zinc/07/11/02/169071102.db2.gz VJUMNUANNCTDHC-UHFFFAOYSA-N 0 0 197.543 2.634 50 0 in-vitro AFAARN FC(F)(F)Cc1ccccc1 1726694 169071185 /nfs/dbraw/zinc/07/11/85/169071185.db2.gz AVSVJSGDSPDFLH-UHFFFAOYSA-N 0 0 160.138 2.791 50 0 in-vitro AFAARN FC(F)(F)Oc1ccnc(Cl)c1 82162603 169071304 /nfs/dbraw/zinc/07/13/04/169071304.db2.gz FDLBKOZVASUZBU-UHFFFAOYSA-N 0 0 197.543 2.634 50 0 AFAARN FC(F)(F)Cc1ccc(Cl)nc1 30714898 169071426 /nfs/dbraw/zinc/07/14/26/169071426.db2.gz GZLDIGZOBXAKKD-UHFFFAOYSA-N 0 0 195.571 2.840 50 0 in-vitro AFAARN FC(F)(F)Oc1ccc(Cl)nc1 82162596 169071566 /nfs/dbraw/zinc/07/15/66/169071566.db2.gz PONLSAHALFQCNY-UHFFFAOYSA-N 0 0 197.543 2.634 50 0 in-vitro AFAARN FC(F)(F)COc1ccccc1 39216098 169071595 /nfs/dbraw/zinc/07/15/95/169071595.db2.gz MFWASTQSJSBGNG-UHFFFAOYSA-N 0 0 176.137 2.628 50 0 in-vitro AFAARN FC(F)(F)Oc1cccc(Cl)n1 82162591 169071651 /nfs/dbraw/zinc/07/16/51/169071651.db2.gz GZFNUCAMADABAO-UHFFFAOYSA-N 0 0 197.543 2.634 50 0 in-vitro AFAARN FC(F)(F)CC(F)(F)Cl 1847394 169071878 /nfs/dbraw/zinc/07/18/78/169071878.db2.gz LLJWABOOFANACB-UHFFFAOYSA-N 0 0 168.492 2.770 50 0 AFAARN FC(F)(F)C=C(Cl)Cl 2578125 169071978 /nfs/dbraw/zinc/07/19/78/169071978.db2.gz ISCYUDAHBJMFNT-UHFFFAOYSA-N 0 0 164.941 2.868 50 0 AFAARN FC(F)(F)CC(F)(F)F 2031418 169072013 /nfs/dbraw/zinc/07/20/13/169072013.db2.gz NSGXIBWMJZWTPY-UHFFFAOYSA-N 0 0 152.037 2.501 50 0 AFAARN FC(F)(F)C(Cl)(Cl)Cl 56961652 169072022 /nfs/dbraw/zinc/07/20/22/169072022.db2.gz BOSAWIQFTJIYIS-UHFFFAOYSA-N 0 0 187.375 2.919 50 0 AFAARN FC(F)(F)/C=C/C(F)(F)F 64370165 169072072 /nfs/dbraw/zinc/07/20/72/169072072.db2.gz NLOLSXYRJFEOTA-OWOJBTEDSA-N 0 0 164.048 2.667 50 0 AFAARN FC(F)(F)c1ccc(Cl)cn1 15440742 169072191 /nfs/dbraw/zinc/07/21/91/169072191.db2.gz JRUFUZIAZUPVQK-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 in-vitro AFAARN FC(F)(F)c1ccc(Cl)nc1 2168608 169072227 /nfs/dbraw/zinc/07/22/27/169072227.db2.gz JFZJMSDDOOAOIV-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 AFAARN FC(F)(F)c1cc(Cl)ccn1 21985250 169072231 /nfs/dbraw/zinc/07/22/31/169072231.db2.gz FZINIBTZNSPWQR-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 in-vitro AFAARN FC(F)(F)c1cnc2[nH]ccc2c1 22995854 169072253 /nfs/dbraw/zinc/07/22/53/169072253.db2.gz KHAGHXUTEFDDOD-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1c[nH]c2ncccc12 32914955 169072260 /nfs/dbraw/zinc/07/22/60/169072260.db2.gz FMBOCDMQFPVIJC-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1ccc2c(c1)CCN2 2384124 169072299 /nfs/dbraw/zinc/07/22/99/169072299.db2.gz QUMDFCREMBCVGP-UHFFFAOYSA-N 0 0 187.164 2.673 50 0 AFAARN FC(F)(F)c1ccccc1 8100863 169072324 /nfs/dbraw/zinc/07/23/24/169072324.db2.gz GETTZEONDQJALK-UHFFFAOYSA-N 0 0 146.111 2.705 50 0 in-vitro AFAARN FC(F)(F)c1cncc2[nH]ccc12 89212901 169072328 /nfs/dbraw/zinc/07/23/28/169072328.db2.gz SWYGYNZPZYNEEA-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN FC(F)(F)c1cncc(Cl)c1 2584287 169072332 /nfs/dbraw/zinc/07/23/32/169072332.db2.gz OMRCXTBFBBWTDL-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 in-vitro AFAARN FC(F)(F)c1ccncc1Cl 16159519 169072341 /nfs/dbraw/zinc/07/23/41/169072341.db2.gz YNYROPYZSZBORI-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 in-vitro AFAARN FC(F)(F)c1cccc(Cl)n1 153257 169072370 /nfs/dbraw/zinc/07/23/70/169072370.db2.gz ADVQMCQMDHBTHJ-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 AFAARN FC(F)(F)c1ccnc2cc[nH]c12 44700093 169072414 /nfs/dbraw/zinc/07/24/14/169072414.db2.gz VWHIJCWEAOJGPD-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN FC(F)(F)c1ccsc1 15440554 169072455 /nfs/dbraw/zinc/07/24/55/169072455.db2.gz CORHGUPIEQAJDV-UHFFFAOYSA-N 0 0 152.140 2.767 50 0 AFAARN FC(F)(F)c1ccc2cc[nH]c2n1 44700134 169072479 /nfs/dbraw/zinc/07/24/79/169072479.db2.gz FGVVPECRYQTHBY-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1cnc(Cl)s1 147158400 169072484 /nfs/dbraw/zinc/07/24/84/169072484.db2.gz FPKYGHLOEYILOW-UHFFFAOYSA-N 0 0 187.573 2.815 50 0 in-vitro AFAARN FC(F)(F)c1cccc2n[nH]cc12 14985959 169072550 /nfs/dbraw/zinc/07/25/50/169072550.db2.gz KCWIWQGNCLKDJZ-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1cccc2c[nH]nc12 16159694 169072581 /nfs/dbraw/zinc/07/25/81/169072581.db2.gz NCLVEPKBXAQQDN-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1cccnc1Cl 2584285 169072584 /nfs/dbraw/zinc/07/25/84/169072584.db2.gz RXATZPCCMYMPME-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 AFAARN FC(F)(F)c1cccc2[nH]cnc12 13212656 169072585 /nfs/dbraw/zinc/07/25/85/169072585.db2.gz FKGDDNPWZXAZFJ-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1cnccc1Cl 2578099 169072616 /nfs/dbraw/zinc/07/26/16/169072616.db2.gz UBUXDOBRSSOEOR-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 in-vitro AFAARN FC(F)(F)c1cc2cccnc2[nH]1 72194627 169072641 /nfs/dbraw/zinc/07/26/41/169072641.db2.gz UXMRGLRMNQNTGP-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1ccc2ocnc2c1 62520462 169072665 /nfs/dbraw/zinc/07/26/65/169072665.db2.gz IYKOEMQMBVZOSI-UHFFFAOYSA-N 0 0 187.120 2.847 50 0 in-vitro AFAARN FC(F)(F)c1ccnc2[nH]ccc12 44700125 169072709 /nfs/dbraw/zinc/07/27/09/169072709.db2.gz YXLVZAOBNZQKEU-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN FC(F)(F)c1cc2ccccn2c1 77011781 169072710 /nfs/dbraw/zinc/07/27/10/169072710.db2.gz SBULMMIZURQLIJ-UHFFFAOYSA-N 0 0 185.148 2.958 50 0 AFAARN FC(F)(F)c1cccc2c1CCN2 8699786 169072729 /nfs/dbraw/zinc/07/27/29/169072729.db2.gz FOCIDGZBJANSEG-UHFFFAOYSA-N 0 0 187.164 2.673 50 0 in-vitro AFAARN FC(F)(F)c1cccc2c1NCC2 26894137 169072757 /nfs/dbraw/zinc/07/27/57/169072757.db2.gz APXZRTOUTPSFLL-UHFFFAOYSA-N 0 0 187.164 2.673 50 0 in-vitro AFAARN FC(F)(F)c1cnc2ncccc2c1 66054312 169072803 /nfs/dbraw/zinc/07/28/03/169072803.db2.gz CBAVWUUTLLHPHM-UHFFFAOYSA-N 0 0 198.147 2.649 50 0 in-vitro AFAARN FC(F)(F)c1cc2cc[nH]c2cn1 89213132 169072872 /nfs/dbraw/zinc/07/28/72/169072872.db2.gz CHKXMUHSWBVSIA-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN FC(F)(F)c1ccc2nccnc2c1 71538 169072895 /nfs/dbraw/zinc/07/28/95/169072895.db2.gz PKVMFWYKYYDTAU-UHFFFAOYSA-N 0 0 198.147 2.649 50 0 AFAARN FC(F)(F)c1cnc2ccccc2n1 38584785 169072904 /nfs/dbraw/zinc/07/29/04/169072904.db2.gz YIQVNKFWTSLVSA-UHFFFAOYSA-N 0 0 198.147 2.649 50 0 in-vitro AFAARN FC(F)(F)c1cccs1 2541355 169072908 /nfs/dbraw/zinc/07/29/08/169072908.db2.gz FKGYFHXXFBKLNH-UHFFFAOYSA-N 0 0 152.140 2.767 50 0 in-vitro AFAARN FC(F)(F)c1ccnc(Cl)c1 2584286 169072931 /nfs/dbraw/zinc/07/29/31/169072931.db2.gz GBNPVXZNWBWNEN-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 AFAARN FC(F)(F)c1ccc2[nH]ccc2n1 44700070 169072945 /nfs/dbraw/zinc/07/29/45/169072945.db2.gz CEHDABSKCYWHHY-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN FC(F)(F)c1ccc2[nH]cnc2c1 5479670 169073021 /nfs/dbraw/zinc/07/30/21/169073021.db2.gz HUCHIALSXSAECU-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN FC(F)(F)c1ccc2c(c1)NCC2 2572579 169073044 /nfs/dbraw/zinc/07/30/44/169073044.db2.gz WWBVZCBWSHFMLP-UHFFFAOYSA-N 0 0 187.164 2.673 50 0 in-vitro AFAARN FC(F)(F)c1ccc2c[nH]nc2c1 14985616 169073052 /nfs/dbraw/zinc/07/30/52/169073052.db2.gz PFAFARJWFBPNIN-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1csc(Cl)n1 61714246 169073054 /nfs/dbraw/zinc/07/30/54/169073054.db2.gz NAGITCQJDYYKJJ-UHFFFAOYSA-N 0 0 187.573 2.815 50 0 in-vitro AFAARN FC(F)(F)c1cnc2cc[nH]c2c1 44713062 169073093 /nfs/dbraw/zinc/07/30/93/169073093.db2.gz SMLPVLYYZMPXBV-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1cc2[nH]ccc2cn1 44700060 169073112 /nfs/dbraw/zinc/07/31/12/169073112.db2.gz RQRNGNXMVKBYGT-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)(F)c1ccc2n[nH]cc2c1 14985614 169073137 /nfs/dbraw/zinc/07/31/37/169073137.db2.gz WBHMPANPIGWXQV-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN FC(F)Oc1ccc2c(c1)CCCN2 22222784 169073530 /nfs/dbraw/zinc/07/35/30/169073530.db2.gz DZDFJYGJGKTWJD-UHFFFAOYSA-N 0 0 199.200 2.646 50 0 in-vitro AFAARN FC(F)Oc1cccc2c1CCCN2 238853530 169073648 /nfs/dbraw/zinc/07/36/48/169073648.db2.gz JVJBZOXXDGSOEH-UHFFFAOYSA-N 0 0 199.200 2.646 50 0 AFAARN FC(F)C(F)(F)Oc1ccccc1 163973 169073713 /nfs/dbraw/zinc/07/37/13/169073713.db2.gz GRDIVJPQARIBNZ-UHFFFAOYSA-N 0 0 194.127 2.923 50 0 in-vitro AFAARN FC(F)Oc1ccc(Cl)cc1 19735925 169073825 /nfs/dbraw/zinc/07/38/25/169073825.db2.gz SYJQEQBXNOPBAT-UHFFFAOYSA-N 0 0 178.565 2.941 50 0 in-vitro AFAARN FC(F)c1ccc(Cl)nc1 75759740 169073830 /nfs/dbraw/zinc/07/38/30/169073830.db2.gz OSQYJPKSEWBNOE-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 in-vitro AFAARN FC(F)Oc1nccc2ccccc12 91356145 169073839 /nfs/dbraw/zinc/07/38/39/169073839.db2.gz STZHAPUBIHSVEB-UHFFFAOYSA-N 0 0 195.168 2.836 50 0 AFAARN FC(F)c1cccnc1Cl 59895633 169073967 /nfs/dbraw/zinc/07/39/67/169073967.db2.gz JRPYBEZWPIZUBP-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 in-vitro AFAARN FC(F)Oc1cccc2cccnc12 4101567 169074089 /nfs/dbraw/zinc/07/40/89/169074089.db2.gz ONYHQYHDEGKCNN-UHFFFAOYSA-N 0 0 195.168 2.836 50 0 in-vitro AFAARN FC(F)SCc1ccco1 3284957 169074108 /nfs/dbraw/zinc/07/41/08/169074108.db2.gz JRWKDFLEGHXAAZ-UHFFFAOYSA-N 0 0 164.176 2.735 50 0 AFAARN FC(F)Oc1cccc2c1NCCC2 22161254 169074187 /nfs/dbraw/zinc/07/41/87/169074187.db2.gz HJNVCPDINIURFY-UHFFFAOYSA-N 0 0 199.200 2.646 50 0 in-vitro AFAARN FC(F)c1cccc(Cl)n1 95093612 169074191 /nfs/dbraw/zinc/07/41/91/169074191.db2.gz MCCFDIGFTIGVNM-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 in-vitro AFAARN FC(F)Oc1ccc2[nH]ccc2c1 74941800 169074193 /nfs/dbraw/zinc/07/41/93/169074193.db2.gz JSUHRZGUEDZQMX-UHFFFAOYSA-N 0 0 183.157 2.769 50 0 AFAARN FC(F)c1cc2cccnc2[nH]1 206018761 169074322 /nfs/dbraw/zinc/07/43/22/169074322.db2.gz CSQUQRRHDBLZMH-UHFFFAOYSA-N 0 0 168.146 2.501 50 0 AFAARN FC(F)Oc1cccc2ncccc12 238530456 169074387 /nfs/dbraw/zinc/07/43/87/169074387.db2.gz GEVZIOHIIPGSPB-UHFFFAOYSA-N 0 0 195.168 2.836 50 0 in-vitro AFAARN FC(F)c1ccnc(Cl)c1 91364249 169074520 /nfs/dbraw/zinc/07/45/20/169074520.db2.gz CQNIYQCVDLBGPY-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 in-vitro AFAARN FC(F)OCCCC(F)(F)F 95917628 169074530 /nfs/dbraw/zinc/07/45/30/169074530.db2.gz KDOCSRFXHAZNBU-UHFFFAOYSA-N 0 0 178.100 2.568 50 0 AFAARN FC(F)c1cncc(Cl)c1 77012062 169074590 /nfs/dbraw/zinc/07/45/90/169074590.db2.gz VAQYBNCMPQHBDR-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 AFAARN FC(F)c1ccccc1 2510713 169074662 /nfs/dbraw/zinc/07/46/62/169074662.db2.gz JDZLOJYSBBLXQD-UHFFFAOYSA-N 0 0 128.121 2.624 50 0 in-vitro AFAARN FC(F)c1cc(Cl)nc(Cl)n1 217587241 169074676 /nfs/dbraw/zinc/07/46/76/169074676.db2.gz YYCRJWLMXYFLKG-UHFFFAOYSA-N 0 0 198.987 2.721 50 0 AFAARN FC(F)c1cnccc1Cl 77012071 169074679 /nfs/dbraw/zinc/07/46/79/169074679.db2.gz BYODZRQACRNCHQ-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 AFAARN FC(F)c1nc2ccccc2[nH]1 286488 169074725 /nfs/dbraw/zinc/07/47/25/169074725.db2.gz PURNIHSRWGYONZ-UHFFFAOYSA-N 0 0 168.146 2.501 50 0 in-vitro AFAARN FC(F)Oc1cc2ccccc2cn1 91364541 169074832 /nfs/dbraw/zinc/07/48/32/169074832.db2.gz QASNZDPCRRIIBD-UHFFFAOYSA-N 0 0 195.168 2.836 50 0 AFAARN FC(F)c1c(Cl)ncnc1Cl 95093614 169074926 /nfs/dbraw/zinc/07/49/26/169074926.db2.gz PKVJMACXCLXTKX-UHFFFAOYSA-N 0 0 198.987 2.721 50 0 AFAARN FC(F)C(F)(F)C(F)(F)Cl 75758215 169074978 /nfs/dbraw/zinc/07/49/78/169074978.db2.gz AYAIRPGAABBRLY-UHFFFAOYSA-N 0 0 186.482 2.718 50 0 AFAARN FC(F)c1ccc(Cl)cn1 77012154 169075004 /nfs/dbraw/zinc/07/50/04/169075004.db2.gz AGXTUFVZHFKUFF-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 AFAARN FC(F)c1ccncc1Cl 73641057 169075078 /nfs/dbraw/zinc/07/50/78/169075078.db2.gz UZRBGKNPGFNLDR-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 AFAARN FC1(F)C(Cl)=C(Cl)C1(F)F 2566218 169075093 /nfs/dbraw/zinc/07/50/93/169075093.db2.gz KAHIKRWJVIBASP-UHFFFAOYSA-N 0 0 194.942 2.960 50 0 in-vitro AFAARN FC(F)c1cc(Cl)ccn1 77012111 169075095 /nfs/dbraw/zinc/07/50/95/169075095.db2.gz IYZZTRHKWXUPDQ-UHFFFAOYSA-N 0 0 163.554 2.673 50 0 in-vitro AFAARN FC1(F)SC(F)(F)S1 5019030 169075615 /nfs/dbraw/zinc/07/56/15/169075615.db2.gz MPOCEMBRPHOCMK-UHFFFAOYSA-N 0 0 164.148 2.567 50 0 in-vitro AFAARN FC1(F)Oc2cccc(Cl)c2O1 147578907 169076005 /nfs/dbraw/zinc/07/60/05/169076005.db2.gz HYRYIXPXXZPGTJ-UHFFFAOYSA-N 0 0 192.548 2.662 50 0 AFAARN FC1(F)C[C@H]1c1ccc(Cl)nc1 169799037 169076200 /nfs/dbraw/zinc/07/62/00/169076200.db2.gz JCCJEEPAZPOKLV-LURJTMIESA-N 0 0 189.592 2.858 50 0 AFAARN FC1(F)CCCCC1 2510716 169076658 /nfs/dbraw/zinc/07/66/58/169076658.db2.gz ZORQXIQZAOLNGE-UHFFFAOYSA-N 0 0 120.142 2.586 50 0 AFAARN FC1CC(OCc2ccccc2)C1 95642893 169076720 /nfs/dbraw/zinc/07/67/20/169076720.db2.gz KNOPYBWZEJWZQS-UHFFFAOYSA-N 0 0 180.222 2.704 50 0 in-vitro AFAARN FC1(F)C[C@@H]1c1ccc(Cl)nc1 169799035 169076840 /nfs/dbraw/zinc/07/68/40/169076840.db2.gz JCCJEEPAZPOKLV-ZCFIWIBFSA-N 0 0 189.592 2.858 50 0 AFAARN FC1(F)CC=C(Cl)CC1 261493738 169077056 /nfs/dbraw/zinc/07/70/56/169077056.db2.gz IHRJHOCFZOOHOU-UHFFFAOYSA-N 0 0 152.571 2.928 50 0 AFAARN FC12CC3CC(CC(C3)C1)C2 2582889 169077078 /nfs/dbraw/zinc/07/70/78/169077078.db2.gz CPWSNJSGSXXVLD-UHFFFAOYSA-N 0 0 154.228 2.925 50 0 in-vitro AFAARN FC1(F)CCN(Cc2ccccc2)C1 22004644 169077152 /nfs/dbraw/zinc/07/71/52/169077152.db2.gz TZBVDGSCVTZPLR-UHFFFAOYSA-N 0 0 197.228 2.528 50 0 AFAARN FC1(F)Oc2ccc(Cl)cc2O1 2540166 169077164 /nfs/dbraw/zinc/07/71/64/169077164.db2.gz CVICEEPAFUYBJG-UHFFFAOYSA-N 0 0 192.548 2.662 50 0 AFAARN FC[C@@](F)(Cl)C(F)(F)Cl 117729879 169078498 /nfs/dbraw/zinc/07/84/98/169078498.db2.gz NIRKFCNUZOCQAO-REOHCLBHSA-N 0 0 184.947 2.692 50 0 AFAARN FCOC(=C(F)F)C(F)(F)F 5131685 169078629 /nfs/dbraw/zinc/07/86/29/169078629.db2.gz VMCHRPIQINOPJR-UHFFFAOYSA-N 0 0 180.047 2.600 50 0 AFAARN FCCOc1ccc2[nH]ccc2c1 75772208 169078677 /nfs/dbraw/zinc/07/86/77/169078677.db2.gz VRTAUTLAOMSHHQ-UHFFFAOYSA-N 0 0 179.194 2.516 50 0 in-vitro AFAARN FCc1ccc(Br)cc1 91305465 169079891 /nfs/dbraw/zinc/07/98/91/169079891.db2.gz LFTYKVGDROWKQC-UHFFFAOYSA-N 0 0 189.027 2.919 50 0 in-vitro AFAARN FC[C@](F)(Cl)C(F)(F)Cl 117729881 169079957 /nfs/dbraw/zinc/07/99/57/169079957.db2.gz NIRKFCNUZOCQAO-UWTATZPHSA-N 0 0 184.947 2.692 50 0 AFAARN Fc1cc2ocnc2cc1Cl 169805149 169081118 /nfs/dbraw/zinc/08/11/18/169081118.db2.gz JTIRLLCPFMFDRO-UHFFFAOYSA-N 0 0 171.558 2.620 50 0 AFAARN Fc1cc(F)cc(Br)c1 164583 169081182 /nfs/dbraw/zinc/08/11/82/169081182.db2.gz JHLKSIOJYMGSMB-UHFFFAOYSA-N 0 0 192.990 2.727 50 0 in-vitro AFAARN Fc1cc(F)cc(OC(F)F)c1 95215748 169081231 /nfs/dbraw/zinc/08/12/31/169081231.db2.gz FGNRLOLIIQGLPW-UHFFFAOYSA-N 0 0 180.100 2.566 50 0 AFAARN Fc1cc2[nH]ccc2c(F)c1F 2383987 169081290 /nfs/dbraw/zinc/08/12/90/169081290.db2.gz IFMWWSIBNPNIKC-UHFFFAOYSA-N 0 0 171.121 2.585 50 0 AFAARN Fc1ccc(-c2ccno2)c(F)c1 2578080 169081308 /nfs/dbraw/zinc/08/13/08/169081308.db2.gz AWWPOAOBEPJBQE-UHFFFAOYSA-N 0 0 181.141 2.620 50 0 in-vitro AFAARN Fc1cc(F)cc(OC2CC2)c1 95709785 169081317 /nfs/dbraw/zinc/08/13/17/169081317.db2.gz DZBAABWFQKZQJS-UHFFFAOYSA-N 0 0 170.158 2.506 50 0 AFAARN Fc1cc(F)cc(C(F)F)c1 63767509 169081382 /nfs/dbraw/zinc/08/13/82/169081382.db2.gz WLYSUYQNXIIZID-UHFFFAOYSA-N 0 0 164.101 2.902 50 0 AFAARN Fc1cc2[nH]ccc2cc1Cl 2572389 169081447 /nfs/dbraw/zinc/08/14/47/169081447.db2.gz JXFLPDYKOWHEJF-UHFFFAOYSA-N 0 0 169.586 2.960 50 0 in-vitro AFAARN Fc1ccc(-c2c[nH]c(=S)[nH]2)cc1 4206732 169081486 /nfs/dbraw/zinc/08/14/86/169081486.db2.gz CQYXXBUINDPILP-UHFFFAOYSA-N 0 0 194.234 2.878 50 0 in-vitro AFAARN Fc1ccc(-c2ccccc2)nc1 47211783 169081510 /nfs/dbraw/zinc/08/15/10/169081510.db2.gz RGEJQSMOUITDED-UHFFFAOYSA-N 0 0 173.190 2.888 50 0 in-vitro AFAARN Fc1ccc(-c2ccccn2)cc1 5162981 169081527 /nfs/dbraw/zinc/08/15/27/169081527.db2.gz MHWIDTQQBWGUCD-UHFFFAOYSA-N 0 0 173.190 2.888 50 0 in-vitro AFAARN Fc1cc2cccnc2c(F)c1F 33505824 169081536 /nfs/dbraw/zinc/08/15/36/169081536.db2.gz HOKAPVMZVHFVPK-UHFFFAOYSA-N 0 0 183.132 2.652 50 0 AFAARN Fc1ccc(-c2cccs2)cn1 79062102 169081598 /nfs/dbraw/zinc/08/15/98/169081598.db2.gz ANWJEFDJHKCJNW-UHFFFAOYSA-N 0 0 179.219 2.949 50 0 AFAARN Fc1cc2cccnc2cc1F 509430 169081635 /nfs/dbraw/zinc/08/16/35/169081635.db2.gz IDDIQDVSYHYORP-UHFFFAOYSA-N 0 0 165.142 2.513 50 0 in-vitro AFAARN Fc1ccc(-n2cccc2)c(F)c1 139390 169081639 /nfs/dbraw/zinc/08/16/39/169081639.db2.gz ZAZINVQEIDWJRC-UHFFFAOYSA-N 0 0 179.169 2.756 50 0 AFAARN Fc1ccc(-c2cscn2)cc1 1520198 169081672 /nfs/dbraw/zinc/08/16/72/169081672.db2.gz OBHMTXKJVROLQU-UHFFFAOYSA-N 0 0 179.219 2.949 50 0 in-vitro AFAARN Fc1cc2ccncc2c(F)c1F 82767279 169081703 /nfs/dbraw/zinc/08/17/03/169081703.db2.gz FODLALJNENMOHB-UHFFFAOYSA-N 0 0 183.132 2.652 50 0 AFAARN Fc1ccc(-c2cc[nH]n2)cc1Cl 42415011 169081707 /nfs/dbraw/zinc/08/17/07/169081707.db2.gz HAQBLHVFDMXYPZ-UHFFFAOYSA-N 0 0 196.612 2.869 50 0 AFAARN Fc1cc(F)cc(OC(F)(F)F)c1 95215732 169081731 /nfs/dbraw/zinc/08/17/31/169081731.db2.gz LDNQHCRDKTWUGG-UHFFFAOYSA-N 0 0 198.090 2.863 50 0 in-vitro AFAARN Fc1cc2cc[nH]c2cc1Cl 2572390 169081914 /nfs/dbraw/zinc/08/19/14/169081914.db2.gz ANGRSSWNBDJESO-UHFFFAOYSA-N 0 0 169.586 2.960 50 0 in-vitro AFAARN Fc1cc2[nH]c(=S)[nH]c2cc1F 14248090 169081984 /nfs/dbraw/zinc/08/19/84/169081984.db2.gz SPVMMWAWALXDSC-UHFFFAOYSA-N 0 0 186.186 2.504 50 0 in-vitro AFAARN Fc1cc(F)cc(C(F)(F)F)c1 49588105 169081998 /nfs/dbraw/zinc/08/19/98/169081998.db2.gz POCLGXXPDMBMPQ-UHFFFAOYSA-N 0 0 182.091 2.984 50 0 in-vitro AFAARN Fc1cc(OC(F)F)cc(F)c1F 47203402 169082011 /nfs/dbraw/zinc/08/20/11/169082011.db2.gz KIGITNVSRHTVII-UHFFFAOYSA-N 0 0 198.090 2.705 50 0 AFAARN Fc1ccc(-n2cc[nH]c2=S)cc1 2528146 169082044 /nfs/dbraw/zinc/08/20/44/169082044.db2.gz GWYZXHXGBADGGC-UHFFFAOYSA-N 0 0 194.234 2.674 50 0 in-vitro AFAARN Fc1cc(F)cc(Cl)c1 403988 169082153 /nfs/dbraw/zinc/08/21/53/169082153.db2.gz RFKBODCWHNDUTJ-UHFFFAOYSA-N 0 0 148.539 2.618 50 0 in-vitro AFAARN Fc1ccc(-c2cccnc2)cc1 34580267 169082159 /nfs/dbraw/zinc/08/21/59/169082159.db2.gz UWTPPGDNJIIUBY-UHFFFAOYSA-N 0 0 173.190 2.888 50 0 AFAARN Fc1ccc(-n2cccc2)cc1 137635 169082175 /nfs/dbraw/zinc/08/21/75/169082175.db2.gz YMAPGGZDHAHLGN-UHFFFAOYSA-N 0 0 161.179 2.616 50 0 in-vitro AFAARN Fc1ccc(-c2ccno2)cc1F 2578083 169082184 /nfs/dbraw/zinc/08/21/84/169082184.db2.gz SAHZBEXDVFZMLO-UHFFFAOYSA-N 0 0 181.141 2.620 50 0 AFAARN Fc1ccc(Cn2cccc2)cc1F 49578054 169082414 /nfs/dbraw/zinc/08/24/14/169082414.db2.gz UUEAXJYVELINPA-UHFFFAOYSA-N 0 0 193.196 2.815 50 0 AFAARN Fc1ccc(Cl)nc1Cl 39474828 169082475 /nfs/dbraw/zinc/08/24/75/169082475.db2.gz YAXSIJLRAOURJK-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 in-vitro AFAARN Fc1ccc(OC(F)F)c(F)c1F 47203393 169082482 /nfs/dbraw/zinc/08/24/82/169082482.db2.gz MVPWVTXTCSDNRH-UHFFFAOYSA-N 0 0 198.090 2.705 50 0 AFAARN Fc1ccc(F)c(C(F)(F)F)c1 49588103 169082521 /nfs/dbraw/zinc/08/25/21/169082521.db2.gz BLDOSVXRDMTZQE-UHFFFAOYSA-N 0 0 182.091 2.984 50 0 in-vitro AFAARN Fc1ccc(Cl)c(C(F)(F)F)n1 68591115 169082524 /nfs/dbraw/zinc/08/25/24/169082524.db2.gz BBJVPWDWPJWPRV-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN Fc1ccc(OC(F)F)cc1F 41201139 169082574 /nfs/dbraw/zinc/08/25/74/169082574.db2.gz NRMMHLSNTMLHEJ-UHFFFAOYSA-N 0 0 180.100 2.566 50 0 AFAARN Fc1ccc(OC(F)(F)F)cc1 1847536 169082601 /nfs/dbraw/zinc/08/26/01/169082601.db2.gz JULMJGDXANEQDP-UHFFFAOYSA-N 0 0 180.100 2.724 50 0 in-vitro AFAARN Fc1ccc(OC(F)(F)F)cc1F 95215474 169082607 /nfs/dbraw/zinc/08/26/07/169082607.db2.gz FWWOBFYWVKAXNS-UHFFFAOYSA-N 0 0 198.090 2.863 50 0 AFAARN Fc1ccc(OC(F)F)c(F)c1 41201136 169082628 /nfs/dbraw/zinc/08/26/28/169082628.db2.gz WGYLZEWBJOJPFB-UHFFFAOYSA-N 0 0 180.100 2.566 50 0 AFAARN Fc1ccc(F)c(-c2ccno2)c1 2578081 169082671 /nfs/dbraw/zinc/08/26/71/169082671.db2.gz OLFSZSGTSDWIEW-UHFFFAOYSA-N 0 0 181.141 2.620 50 0 AFAARN Fc1ccc(NCC(F)F)cc1 37755779 169082699 /nfs/dbraw/zinc/08/26/99/169082699.db2.gz UVMQQUKVORNOLY-UHFFFAOYSA-N 0 0 175.153 2.503 50 0 in-vitro AFAARN Fc1ccc(OC(F)(F)Cl)cc1 95215745 169082720 /nfs/dbraw/zinc/08/27/20/169082720.db2.gz ZZNKGCGNVFQMCN-UHFFFAOYSA-N 0 0 196.555 2.994 50 0 AFAARN Fc1ccc(Cl)c2c1NCCC2 22217375 169082742 /nfs/dbraw/zinc/08/27/42/169082742.db2.gz RRUWTMVCHNYTES-UHFFFAOYSA-N 0 0 185.629 2.837 50 0 in-vitro AFAARN Fc1ccc(Cl)c(F)c1 389582 169082854 /nfs/dbraw/zinc/08/28/54/169082854.db2.gz AJCSNHQKXUSMMY-UHFFFAOYSA-N 0 0 148.539 2.618 50 0 in-vitro AFAARN Fc1ccc(Cl)c(F)c1F 2584284 169082937 /nfs/dbraw/zinc/08/29/37/169082937.db2.gz QEIDAZALPGAFIS-UHFFFAOYSA-N 0 0 166.529 2.757 50 0 AFAARN Fc1ccc(F)c(C(F)F)c1 63767508 169082945 /nfs/dbraw/zinc/08/29/45/169082945.db2.gz FDUVCOVVYFCQEH-UHFFFAOYSA-N 0 0 164.101 2.902 50 0 in-vitro AFAARN Fc1ccc(F)c(Cl)c1 164628 169083057 /nfs/dbraw/zinc/08/30/57/169083057.db2.gz XWCKSJOUZQHFKI-UHFFFAOYSA-N 0 0 148.539 2.618 50 0 in-vitro AFAARN Fc1ccc(Nc2ccccn2)cc1 401691 169083068 /nfs/dbraw/zinc/08/30/68/169083068.db2.gz DSVOTYHSTIRRCO-UHFFFAOYSA-N 0 0 188.205 2.964 50 0 AFAARN Fc1ccc(N2CCCC2)c(F)c1 74937752 169083089 /nfs/dbraw/zinc/08/30/89/169083089.db2.gz HGVQHODWFJESQW-UHFFFAOYSA-N 0 0 183.201 2.565 50 0 in-vitro AFAARN Fc1ccc(Cl)nc1C(F)(F)F 82912212 169083098 /nfs/dbraw/zinc/08/30/98/169083098.db2.gz IAMZZUGNIRVXSJ-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 in-vitro AFAARN Fc1ccc(F)c(OC(F)F)c1 95215626 169083107 /nfs/dbraw/zinc/08/31/07/169083107.db2.gz AHWGAPYKFCCAGL-UHFFFAOYSA-N 0 0 180.100 2.566 50 0 in-vitro AFAARN Fc1ccc(F)c(Cl)c1F 111341128 169083159 /nfs/dbraw/zinc/08/31/59/169083159.db2.gz LAHJDOYPEPWPFT-UHFFFAOYSA-N 0 0 166.529 2.757 50 0 AFAARN Fc1ccc(Cl)cc1F 164831 169083168 /nfs/dbraw/zinc/08/31/68/169083168.db2.gz OPQMRQYYRSTBME-UHFFFAOYSA-N 0 0 148.539 2.618 50 0 in-vitro AFAARN Fc1ccc(NC2CCC2)cc1 44480088 169083177 /nfs/dbraw/zinc/08/31/77/169083177.db2.gz RRNDNQWFYUCMGO-UHFFFAOYSA-N 0 0 165.211 2.790 50 0 AFAARN Fc1ccc(OCC2CC2)cc1 82865189 169083417 /nfs/dbraw/zinc/08/34/17/169083417.db2.gz LPEXOPMUORVVDU-UHFFFAOYSA-N 0 0 166.195 2.615 50 0 in-vitro AFAARN Fc1ccc(F)c(Br)c1 160131 169083525 /nfs/dbraw/zinc/08/35/25/169083525.db2.gz XCRCSPKQEDMVBO-UHFFFAOYSA-N 0 0 192.990 2.727 50 0 in-vitro AFAARN Fc1ccc(F)c2ncccc12 1722848 169083602 /nfs/dbraw/zinc/08/36/02/169083602.db2.gz RUGDURZULGJEHD-UHFFFAOYSA-N 0 0 165.142 2.513 50 0 in-vitro AFAARN Fc1ccc(Cl)c2c1CCCN2 213222656 169083625 /nfs/dbraw/zinc/08/36/25/169083625.db2.gz GAMLOSUPUXZPPL-UHFFFAOYSA-N 0 0 185.629 2.837 50 0 AFAARN Fc1ccc(F)c(OC(F)(F)F)c1 95215611 169083694 /nfs/dbraw/zinc/08/36/94/169083694.db2.gz PYTQMRBXUGQONC-UHFFFAOYSA-N 0 0 198.090 2.863 50 0 AFAARN Fc1ccc(OC(F)(F)F)c(F)c1 95215675 169083720 /nfs/dbraw/zinc/08/37/20/169083720.db2.gz KWYSKALMBDXKKS-UHFFFAOYSA-N 0 0 198.090 2.863 50 0 AFAARN Fc1ccc(F)c(OC(F)F)c1F 47203397 169083785 /nfs/dbraw/zinc/08/37/85/169083785.db2.gz RWWUWHGNLQTPAA-UHFFFAOYSA-N 0 0 198.090 2.705 50 0 AFAARN Fc1ccc([C@H]2CCCC[NH2+]2)c(F)c1 3734728 169083940 /nfs/dbraw/zinc/08/39/40/169083940.db2.gz APHPQUVKNCZIIP-LLVKDONJSA-N 0 0 197.228 2.779 50 0 in-vitro AFAARN Fc1ccc([C@@H]2CO2)c(Cl)c1 70602623 169083988 /nfs/dbraw/zinc/08/39/88/169083988.db2.gz RRNNXISDFYSCIH-QMMMGPOBSA-N 0 0 172.586 2.550 50 0 in-vitro AFAARN Fc1ccc2ncc3ncoc3c2c1 16697951 169084089 /nfs/dbraw/zinc/08/40/89/169084089.db2.gz IAMLTBLLEMHWIR-UHFFFAOYSA-N 0 0 188.161 2.515 50 0 in-vitro AFAARN Fc1ccc2nc(Cl)oc2c1F 14987871 169084109 /nfs/dbraw/zinc/08/41/09/169084109.db2.gz CFIFJVIHMFCZDA-UHFFFAOYSA-N 0 0 189.548 2.759 50 0 AFAARN Fc1ccc2c(Cl)noc2c1 77031788 169084152 /nfs/dbraw/zinc/08/41/52/169084152.db2.gz KOCRLZPOPOTYCU-UHFFFAOYSA-N 0 0 171.558 2.620 50 0 in-vitro AFAARN Fc1ccc2c(c1)NCCCS2 96034422 169084185 /nfs/dbraw/zinc/08/41/85/169084185.db2.gz PGXOPLPDWBIBGG-UHFFFAOYSA-N 0 0 183.251 2.733 50 0 in-vitro AFAARN Fc1ccc2nc(Cl)oc2c1 34356240 169084234 /nfs/dbraw/zinc/08/42/34/169084234.db2.gz SABSNTHFVVOJMX-UHFFFAOYSA-N 0 0 171.558 2.620 50 0 in-vitro AFAARN Fc1ccc2[nH]ccc2c1Cl 35923570 169084317 /nfs/dbraw/zinc/08/43/17/169084317.db2.gz TUYZSKJQXNCPLN-UHFFFAOYSA-N 0 0 169.586 2.960 50 0 AFAARN Fc1ccc2cccnc2c1F 33639478 169084320 /nfs/dbraw/zinc/08/43/20/169084320.db2.gz MTJUOHUSWWHAHJ-UHFFFAOYSA-N 0 0 165.142 2.513 50 0 AFAARN Fc1ccc2[nH]c3c(c2c1)CCC3 34926206 169084362 /nfs/dbraw/zinc/08/43/62/169084362.db2.gz UKPAYQUYANHPBO-UHFFFAOYSA-N 0 0 175.206 2.796 50 0 in-vitro AFAARN Fc1ccc2c(C3CC3)n[nH]c2c1 75883986 169084518 /nfs/dbraw/zinc/08/45/18/169084518.db2.gz AWGAXLGUVMCSQF-UHFFFAOYSA-N 0 0 176.194 2.579 50 0 AFAARN Fc1ccc([C@H]2CO2)c(Cl)c1 70602624 169084686 /nfs/dbraw/zinc/08/46/86/169084686.db2.gz RRNNXISDFYSCIH-MRVPVSSYSA-N 0 0 172.586 2.550 50 0 in-vitro AFAARN Fc1ccc2[nH]nc(C3CC3)c2c1 75883985 169084775 /nfs/dbraw/zinc/08/47/75/169084775.db2.gz KEOASDBGERBMRE-UHFFFAOYSA-N 0 0 176.194 2.579 50 0 AFAARN Fc1ccc2c(c1)CCC2(F)F 63361103 169084934 /nfs/dbraw/zinc/08/49/34/169084934.db2.gz SIYIKVIUISXNQF-UHFFFAOYSA-N 0 0 172.149 2.864 50 0 AFAARN Fc1ccc2nc3ccccn3c2c1 523000 169085005 /nfs/dbraw/zinc/08/50/05/169085005.db2.gz SKAUYRBSZAILJU-UHFFFAOYSA-N 0 0 186.189 2.627 50 0 AFAARN Fc1ccc2ccccc2c1 1628162 169085148 /nfs/dbraw/zinc/08/51/48/169085148.db2.gz BAGQBTMEEISJLK-UHFFFAOYSA-N 0 0 146.164 2.979 50 0 in-vitro AFAARN Fc1cccc(F)c1C(F)F 66323381 169085346 /nfs/dbraw/zinc/08/53/46/169085346.db2.gz CIQBXJXLFJDXHE-UHFFFAOYSA-N 0 0 164.101 2.902 50 0 in-vitro AFAARN Fc1cccc(Br)c1F 389656 169085606 /nfs/dbraw/zinc/08/56/06/169085606.db2.gz RKWWASUTWAFKHA-UHFFFAOYSA-N 0 0 192.990 2.727 50 0 in-vitro AFAARN Fc1cccc(OC(F)(F)F)c1F 95704735 169085634 /nfs/dbraw/zinc/08/56/34/169085634.db2.gz IEWSBWIUOSSOJG-UHFFFAOYSA-N 0 0 198.090 2.863 50 0 in-vitro AFAARN Fc1cccc(-n2cc[nH]c2=S)c1 3888363 169085644 /nfs/dbraw/zinc/08/56/44/169085644.db2.gz BMCFCDCBHCVAIC-UHFFFAOYSA-N 0 0 194.234 2.674 50 0 in-vitro AFAARN Fc1cccc(N2CCCCCC2)n1 40711817 169085694 /nfs/dbraw/zinc/08/56/94/169085694.db2.gz PTTWQSYANDYBLI-UHFFFAOYSA-N 0 0 194.253 2.601 50 0 in-vitro AFAARN Fc1cccc(F)c1C(=S)S 3131343 169085700 /nfs/dbraw/zinc/08/57/00/169085700.db2.gz WBXWUJSHZFEHCF-UHFFFAOYSA-N 0 0 190.239 2.570 50 0 AFAARN Fc1cccc(NC2CCC2)c1 44480075 169085709 /nfs/dbraw/zinc/08/57/09/169085709.db2.gz KFUHREDXJWKVAJ-UHFFFAOYSA-N 0 0 165.211 2.790 50 0 AFAARN Fc1cccc(Br)c1 404313 169085732 /nfs/dbraw/zinc/08/57/32/169085732.db2.gz QDFKKJYEIFBEFC-UHFFFAOYSA-N 0 0 175.000 2.588 50 0 in-vitro AFAARN Fc1cccc(-n2cccc2)c1 1519681 169085774 /nfs/dbraw/zinc/08/57/74/169085774.db2.gz MMILNBLSOHVLCJ-UHFFFAOYSA-N 0 0 161.179 2.616 50 0 AFAARN Fc1cccc(CC(F)(F)F)c1 63361068 169085957 /nfs/dbraw/zinc/08/59/57/169085957.db2.gz XEMUQSFXYQZZSO-UHFFFAOYSA-N 0 0 178.128 2.931 50 0 AFAARN Fc1ccc2oc(Cl)nc2c1 33420162 169086012 /nfs/dbraw/zinc/08/60/12/169086012.db2.gz QFKHKBJLBBASAZ-UHFFFAOYSA-N 0 0 171.558 2.620 50 0 in-vitro AFAARN Fc1cccc(F)c1Br 409194 169086017 /nfs/dbraw/zinc/08/60/17/169086017.db2.gz HRZTZLCMURHWFY-UHFFFAOYSA-N 0 0 192.990 2.727 50 0 AFAARN Fc1cccc(NCC2CC2)c1 37118300 169086079 /nfs/dbraw/zinc/08/60/79/169086079.db2.gz XWCNWKDLEUGRQP-UHFFFAOYSA-N 0 0 165.211 2.648 50 0 AFAARN Fc1cccc(NC2CCCCC2)n1 40711851 169086082 /nfs/dbraw/zinc/08/60/82/169086082.db2.gz RBTVBOXLDRXHOV-UHFFFAOYSA-N 0 0 194.253 2.965 50 0 AFAARN Fc1cccc(F)c1C(F)(F)F 2529887 169086098 /nfs/dbraw/zinc/08/60/98/169086098.db2.gz NKKFHDNJRMWBFS-UHFFFAOYSA-N 0 0 182.091 2.984 50 0 in-vitro AFAARN Fc1cccc(C23CC(C2)C3)c1 238571878 169086165 /nfs/dbraw/zinc/08/61/65/169086165.db2.gz UKBMDYGEJPCRLH-UHFFFAOYSA-N 0 0 162.207 2.877 50 0 AFAARN Fc1cccc(Cl)c1F 2526754 169086236 /nfs/dbraw/zinc/08/62/36/169086236.db2.gz ZBNCSBMIRFHJEL-UHFFFAOYSA-N 0 0 148.539 2.618 50 0 in-vitro AFAARN Fc1cccc(OC(F)F)c1F 95215564 169086280 /nfs/dbraw/zinc/08/62/80/169086280.db2.gz MBVJUCPCSFMODD-UHFFFAOYSA-N 0 0 180.100 2.566 50 0 AFAARN Fc1cccc(C(F)F)c1F 112731866 169086304 /nfs/dbraw/zinc/08/63/04/169086304.db2.gz RXIRBTBXFQZZLE-UHFFFAOYSA-N 0 0 164.101 2.902 50 0 AFAARN Fc1cccc(NC2CCCC2)n1 40711866 169086463 /nfs/dbraw/zinc/08/64/63/169086463.db2.gz ZZGDROUHUWIBLA-UHFFFAOYSA-N 0 0 180.226 2.575 50 0 AFAARN Fc1cccc(C(F)F)c1 63926212 169086467 /nfs/dbraw/zinc/08/64/67/169086467.db2.gz IKCXLEHVIIUYOA-UHFFFAOYSA-N 0 0 146.111 2.763 50 0 in-vitro AFAARN Fc1cccc(F)c1Cl 2512246 169086470 /nfs/dbraw/zinc/08/64/70/169086470.db2.gz OTZQYBFTOANOJO-UHFFFAOYSA-N 0 0 148.539 2.618 50 0 in-vitro AFAARN Fc1cccc(F)c1CN1CCCC1 2897640 169086514 /nfs/dbraw/zinc/08/65/14/169086514.db2.gz IOKIJFFBMNOMDC-UHFFFAOYSA-N 0 0 197.228 2.561 50 0 AFAARN Fc1cccc(C(F)(F)F)c1F 2382079 169086619 /nfs/dbraw/zinc/08/66/19/169086619.db2.gz CBOJZWDLNLMBLM-UHFFFAOYSA-N 0 0 182.091 2.984 50 0 in-vitro AFAARN Fc1cccc(OC(F)(F)Cl)c1 95215400 169086642 /nfs/dbraw/zinc/08/66/42/169086642.db2.gz BNHBSZXFFSTVHU-UHFFFAOYSA-N 0 0 196.555 2.994 50 0 AFAARN Fc1ccc2occc2c1 18551767 169086662 /nfs/dbraw/zinc/08/66/62/169086662.db2.gz FTVHMXRCGNWCOL-UHFFFAOYSA-N 0 0 136.125 2.572 50 0 AFAARN Fc1cccc(C(F)(F)F)c1 1706168 169086667 /nfs/dbraw/zinc/08/66/67/169086667.db2.gz GBOWGKOVMBDPJF-UHFFFAOYSA-N 0 0 164.101 2.845 50 0 in-vitro AFAARN Fc1cccc(F)c1-n1cccc1 159294 169086702 /nfs/dbraw/zinc/08/67/02/169086702.db2.gz DJHAIKNLYUBPDP-UHFFFAOYSA-N 0 0 179.169 2.756 50 0 AFAARN Fc1cccc(F)c1OC(F)(F)F 22057469 169086713 /nfs/dbraw/zinc/08/67/13/169086713.db2.gz CETQITNIBDFSTM-UHFFFAOYSA-N 0 0 198.090 2.863 50 0 in-vitro AFAARN Fc1ccc2onc(Cl)c2c1 34559476 169086728 /nfs/dbraw/zinc/08/67/28/169086728.db2.gz NXXMYNTVLHIRDD-UHFFFAOYSA-N 0 0 171.558 2.620 50 0 AFAARN Fc1cccc(F)c1OC(F)F 95215421 169086751 /nfs/dbraw/zinc/08/67/51/169086751.db2.gz WUEGXTQCXQHKOM-UHFFFAOYSA-N 0 0 180.100 2.566 50 0 AFAARN Fc1cccc(OC(F)(F)F)c1 2560217 169086825 /nfs/dbraw/zinc/08/68/25/169086825.db2.gz AUKDFDQPJWJEDH-UHFFFAOYSA-N 0 0 180.100 2.724 50 0 in-vitro AFAARN Fc1cccc(F)c1-c1ccno1 2578082 169086839 /nfs/dbraw/zinc/08/68/39/169086839.db2.gz AEQWOJOOAJZBRU-UHFFFAOYSA-N 0 0 181.141 2.620 50 0 in-vitro AFAARN Fc1ccccc1OC(F)(F)F 2560216 169087228 /nfs/dbraw/zinc/08/72/28/169087228.db2.gz UKRYEFFTFFRSPY-UHFFFAOYSA-N 0 0 180.100 2.724 50 0 in-vitro AFAARN Fc1cccc2c1C1(CCC1)CN2 47844102 169087232 /nfs/dbraw/zinc/08/72/32/169087232.db2.gz UGTOPGDNTREJMX-UHFFFAOYSA-N 0 0 177.222 2.673 50 0 in-vitro AFAARN Fc1ccccc1Br 404312 169087244 /nfs/dbraw/zinc/08/72/44/169087244.db2.gz IPWBFGUBXWMIPR-UHFFFAOYSA-N 0 0 175.000 2.588 50 0 in-vitro AFAARN Fc1cccc2occc12 75629398 169087252 /nfs/dbraw/zinc/08/72/52/169087252.db2.gz NZUXZSQNFHYMCH-UHFFFAOYSA-N 0 0 136.125 2.572 50 0 in-vitro AFAARN Fc1ccccc1C(F)(F)F 1706167 169087341 /nfs/dbraw/zinc/08/73/41/169087341.db2.gz BGVGHYOIWIALFF-UHFFFAOYSA-N 0 0 164.101 2.845 50 0 in-vitro AFAARN Fc1ccccc1NCC(F)F 37755783 169087365 /nfs/dbraw/zinc/08/73/65/169087365.db2.gz OIICTGRTVBJUSH-UHFFFAOYSA-N 0 0 175.153 2.503 50 0 in-vitro AFAARN Fc1ccccc1-n1cccc1 1519668 169087444 /nfs/dbraw/zinc/08/74/44/169087444.db2.gz LMLYMAWSPZKOFR-UHFFFAOYSA-N 0 0 161.179 2.616 50 0 in-vitro AFAARN Fc1cccc2oc(Cl)nc12 79065377 169087521 /nfs/dbraw/zinc/08/75/21/169087521.db2.gz CBASZTHGTVVIGC-UHFFFAOYSA-N 0 0 171.558 2.620 50 0 in-vitro AFAARN Fc1cccc2ccoc12 34490453 169087673 /nfs/dbraw/zinc/08/76/73/169087673.db2.gz WPCSQSMSSNPKKB-UHFFFAOYSA-N 0 0 136.125 2.572 50 0 in-vitro AFAARN Fc1ccccc1OC(F)(F)Cl 95215456 169087730 /nfs/dbraw/zinc/08/77/30/169087730.db2.gz LBNNOHBHBBSZMH-UHFFFAOYSA-N 0 0 196.555 2.994 50 0 AFAARN Fc1cccc2ccccc12 1680348 169087734 /nfs/dbraw/zinc/08/77/34/169087734.db2.gz CWLKTJOTWITYSI-UHFFFAOYSA-N 0 0 146.164 2.979 50 0 in-vitro AFAARN Fc1ccccc1C(F)F 63926214 169087765 /nfs/dbraw/zinc/08/77/65/169087765.db2.gz DBXNELKUWAMRKY-UHFFFAOYSA-N 0 0 146.111 2.763 50 0 in-vitro AFAARN Fc1cccc2c(C3CC3)[nH]nc12 75883983 169088088 /nfs/dbraw/zinc/08/80/88/169088088.db2.gz RWHZIROIPYRDPA-UHFFFAOYSA-N 0 0 176.194 2.579 50 0 AFAARN Fc1ccccc1-c1ccccn1 33992203 169088248 /nfs/dbraw/zinc/08/82/48/169088248.db2.gz SVAOECAKLGBAEW-UHFFFAOYSA-N 0 0 173.190 2.888 50 0 AFAARN Fc1ccccc1NC1CCC1 44480097 169088321 /nfs/dbraw/zinc/08/83/21/169088321.db2.gz HBMNSRPTBXGGQS-UHFFFAOYSA-N 0 0 165.211 2.790 50 0 AFAARN Fc1ccccc1CC(F)(F)F 63361049 169088384 /nfs/dbraw/zinc/08/83/84/169088384.db2.gz SPXLMKIFMUHCGI-UHFFFAOYSA-N 0 0 178.128 2.931 50 0 AFAARN Fc1cnc(Cl)cc1C(F)(F)F 71791868 169088800 /nfs/dbraw/zinc/08/88/00/169088800.db2.gz GXZPQJMGBKTEGG-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 in-vitro AFAARN Fc1cnc(Cl)c(Cl)c1 39351845 169088846 /nfs/dbraw/zinc/08/88/46/169088846.db2.gz YIYIQENCPIISLL-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 in-vitro AFAARN Fc1cnc(Cl)cc1Cl 79058005 169088861 /nfs/dbraw/zinc/08/88/61/169088861.db2.gz SZVOULWPEYQUJX-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 in-vitro AFAARN Fc1cnc(Cl)c(C(F)F)c1 77012137 169088985 /nfs/dbraw/zinc/08/89/85/169088985.db2.gz ULNUGNMCGLNOJU-UHFFFAOYSA-N 0 0 181.544 2.812 50 0 AFAARN Fc1nc(Cl)ccc1C(F)(F)F 67802788 169089029 /nfs/dbraw/zinc/08/90/29/169089029.db2.gz FKZLIRCOUIOUHX-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 in-vitro AFAARN Fc1cncc(Cl)c1Cl 14982617 169089040 /nfs/dbraw/zinc/08/90/40/169089040.db2.gz RRBXQAHIBCOBQD-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 AFAARN Fc1ccnc(Cl)c1C(F)(F)F 67802787 169089143 /nfs/dbraw/zinc/08/91/43/169089143.db2.gz GAWLMPJOUJYZSV-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN Fc1cnc(Cl)c(C(F)(F)F)c1 30714883 169089206 /nfs/dbraw/zinc/08/92/06/169089206.db2.gz FJFGWJRMKPXMIJ-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 in-vitro AFAARN Fc1csc(Br)c1 34364474 169089447 /nfs/dbraw/zinc/08/94/47/169089447.db2.gz UWXVZGDRWPSION-UHFFFAOYSA-N 0 0 181.029 2.650 50 0 in-vitro AFAARN Fc1cncc(-c2ccccc2)c1 47207829 169089736 /nfs/dbraw/zinc/08/97/36/169089736.db2.gz PCPOYBUASKBNLM-UHFFFAOYSA-N 0 0 173.190 2.888 50 0 in-vitro AFAARN Fc1nc(Cl)c(C(F)F)s1 2540173 169089788 /nfs/dbraw/zinc/08/97/88/169089788.db2.gz WZFWCOBEUARLKV-UHFFFAOYSA-N 0 0 187.573 2.873 50 0 in-vitro AFAARN Fc1nc(Cl)ccc1Cl 82049621 169089892 /nfs/dbraw/zinc/08/98/92/169089892.db2.gz HSMXRIRLEUPWQU-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 in-vitro AFAARN Fc1ncc(Cl)cc1C(F)F 59496877 169090139 /nfs/dbraw/zinc/09/01/39/169090139.db2.gz MLUSBHZAKFOHNP-UHFFFAOYSA-N 0 0 181.544 2.812 50 0 AFAARN Fc1nc(F)c(Cl)cc1Cl 2585564 169090179 /nfs/dbraw/zinc/09/01/79/169090179.db2.gz AYTUSKIZXVPKBR-UHFFFAOYSA-N 0 0 183.972 2.667 50 0 in-vitro AFAARN Fc1ncccc1-c1cccs1 95495986 169090221 /nfs/dbraw/zinc/09/02/21/169090221.db2.gz UJSHMURIBVPKAG-UHFFFAOYSA-N 0 0 179.219 2.949 50 0 AFAARN Fc1ncc(Cl)cc1C(F)(F)F 16159398 169090223 /nfs/dbraw/zinc/09/02/23/169090223.db2.gz UQKWUFVIEULBAH-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN Fc1ncc(C(F)F)cc1Cl 77012100 169090270 /nfs/dbraw/zinc/09/02/70/169090270.db2.gz CBQSAFXCORJYPW-UHFFFAOYSA-N 0 0 181.544 2.812 50 0 AFAARN Fc1ncc(C(F)(F)F)cc1Cl 1081177 169090446 /nfs/dbraw/zinc/09/04/46/169090446.db2.gz GDSROTVTTLUHCO-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 in-vitro AFAARN Fc1ncc(Cl)cc1Cl 2525820 169090451 /nfs/dbraw/zinc/09/04/51/169090451.db2.gz FHQWUIZMJXPGRG-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 in-vitro AFAARN Fc1nccc(C(F)(F)F)c1Cl 66327852 169090527 /nfs/dbraw/zinc/09/05/27/169090527.db2.gz BFSHUXKVQSULSU-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN Cc1nc(Br)sc1C 19702750 168930545 /nfs/dbraw/zinc/93/05/45/168930545.db2.gz SOFNZMRISCENSZ-UHFFFAOYSA-N 0 0 192.081 2.522 50 0 in-vitro AFAARN Cc1nc(-c2ccncc2)cs1 72284219 168930948 /nfs/dbraw/zinc/93/09/48/168930948.db2.gz SZDNUULQXPIYIT-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 in-vitro AFAARN N=C(c1ccccc1)C(F)(F)F 57218484 169143257 /nfs/dbraw/zinc/14/32/57/169143257.db2.gz TZKKVNMGPXQGPP-UHFFFAOYSA-N 0 0 173.137 2.617 50 0 AFAARN NC1(C(F)(F)F)CCCCCC1 57219086 169169652 /nfs/dbraw/zinc/16/96/52/169169652.db2.gz KIGQQSJOZKCYTP-UHFFFAOYSA-N 0 0 181.201 2.600 50 0 AFAARN NN(c1ccccc1)c1ccccc1 388098 169232063 /nfs/dbraw/zinc/23/20/63/169232063.db2.gz YHYKLKNNBYLTQY-UHFFFAOYSA-N 0 0 184.242 2.698 50 0 in-vitro AFAARN NN(Cc1ccccc1)c1ccccc1 281808 169233154 /nfs/dbraw/zinc/23/31/54/169233154.db2.gz SQMOOVFBFVTTGF-UHFFFAOYSA-N 0 0 198.269 2.567 50 0 in-vitro AFAARN NNc1ccc(Cl)c2ccccc12 2546165 169238077 /nfs/dbraw/zinc/23/80/77/169238077.db2.gz SUAUXZSEZGDIQR-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 AFAARN NNc1ccc(-c2ccccc2)cc1 1504060 169238108 /nfs/dbraw/zinc/23/81/08/169238108.db2.gz UQPKIBHPQJMLMI-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN NNc1cccc(-c2ccccc2)c1 2546160 169238708 /nfs/dbraw/zinc/23/87/08/169238708.db2.gz GCJIZSPOWYAARI-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN NNc1ccccc1Cc1ccccc1 2582498 169238942 /nfs/dbraw/zinc/23/89/42/169238942.db2.gz HWRVFQYVRDGGBP-UHFFFAOYSA-N 0 0 198.269 2.563 50 0 in-vitro AFAARN Nc1c(Cl)cccc1OC(F)F 2529871 169282330 /nfs/dbraw/zinc/28/23/30/169282330.db2.gz MTIWWUWDZARWTH-UHFFFAOYSA-N 0 0 193.580 2.524 50 0 in-vitro AFAARN Nc1c(F)cc(Cl)cc1Cl 80436776 169282383 /nfs/dbraw/zinc/28/23/83/169282383.db2.gz FJZWQRCPTNOPJK-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 in-vitro AFAARN Nc1c(Cl)cc(F)c(F)c1Cl 263624714 169282414 /nfs/dbraw/zinc/28/24/14/169282414.db2.gz SVWJCKJYCMEBDA-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1c(F)c(Cl)cc(F)c1Cl 263624181 169282430 /nfs/dbraw/zinc/28/24/30/169282430.db2.gz OCQVYWAZPQQMBU-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1c(F)cc(Cl)c(Cl)c1F 263623959 169282451 /nfs/dbraw/zinc/28/24/51/169282451.db2.gz MDZAIFSIVZUSNP-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1c(Cl)cc(Cl)nc1Cl 39422939 169282479 /nfs/dbraw/zinc/28/24/79/169282479.db2.gz DUJCPIVNSCGBIH-UHFFFAOYSA-N 0 0 197.452 2.624 50 0 AFAARN Nc1c(Cl)cnc(Cl)c1Cl 19118438 169282514 /nfs/dbraw/zinc/28/25/14/169282514.db2.gz YYJDUYUWQJWYNA-UHFFFAOYSA-N 0 0 197.452 2.624 50 0 in-vitro AFAARN Nc1c(Cl)cccc1Cl 2567970 169282522 /nfs/dbraw/zinc/28/25/22/169282522.db2.gz JDMFXJULNGEPOI-UHFFFAOYSA-N 0 0 162.019 2.576 50 0 in-vitro AFAARN Nc1c(Cl)cc(F)cc1Cl 2512334 169282570 /nfs/dbraw/zinc/28/25/70/169282570.db2.gz YAUYKCFMKMZTEX-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 in-vitro AFAARN Nc1c(F)ccc(Cl)c1Cl 38529641 169282599 /nfs/dbraw/zinc/28/25/99/169282599.db2.gz WBHSLAUXVJCSBO-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 AFAARN Nc1c(F)cccc1OC1CCCC1 37419943 169282725 /nfs/dbraw/zinc/28/27/25/169282725.db2.gz MFGOTVNNVHHZTH-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 AFAARN Nc1c(F)c(Cl)cc(Cl)c1F 263624317 169282778 /nfs/dbraw/zinc/28/27/78/169282778.db2.gz PHFWIZVLUWKFID-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1c(F)cc(F)c(Cl)c1Cl 263623976 169282828 /nfs/dbraw/zinc/28/28/28/169282828.db2.gz MGYQMFJHKNAHBR-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1c(Cl)ccc(Cl)c1F 38529967 169282842 /nfs/dbraw/zinc/28/28/42/169282842.db2.gz QNMHNBIMWNQSAL-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 AFAARN Nc1c(Cl)ccc2scnc12 32627554 169282860 /nfs/dbraw/zinc/28/28/60/169282860.db2.gz MYLQPGDEVXPATO-UHFFFAOYSA-N 0 0 184.651 2.532 50 0 AFAARN Nc1c(Cl)cc(Cl)c(F)c1F 263625072 169282991 /nfs/dbraw/zinc/28/29/91/169282991.db2.gz WMIPWDHITTVBFN-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1c(Cl)cc(F)c(Cl)c1F 263625265 169283042 /nfs/dbraw/zinc/28/30/42/169283042.db2.gz YEOKETXBHUDSLO-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1c(Cl)cccc1C(F)(F)F 2564419 169283274 /nfs/dbraw/zinc/28/32/74/169283274.db2.gz OTRRSPQJZRCMDA-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 AFAARN Nc1c(F)cc(C(F)(F)F)cc1F 34484749 169283362 /nfs/dbraw/zinc/28/33/62/169283362.db2.gz ZRKPSBIIUHNZDU-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 in-vitro AFAARN Nc1cc(-c2ccc(Cl)cc2)no1 2641165 169283587 /nfs/dbraw/zinc/28/35/87/169283587.db2.gz KRQFEURBUJROHA-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 in-vitro AFAARN Nc1cc(-c2cccc(Cl)c2)no1 3715872 169283737 /nfs/dbraw/zinc/28/37/37/169283737.db2.gz LSTPIZJDZXGQFB-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 in-vitro AFAARN Nc1cc(-c2cocn2)ccc1Cl 91364251 169283822 /nfs/dbraw/zinc/28/38/22/169283822.db2.gz JQHUMIQVBWOTJK-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 AFAARN Nc1cc(-c2ccccc2Cl)no1 3715873 169283897 /nfs/dbraw/zinc/28/38/97/169283897.db2.gz VWFWYFUDDUOJFX-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 in-vitro AFAARN Nc1cc(-c2ccc(Cl)cc2)on1 4234610 169283945 /nfs/dbraw/zinc/28/39/45/169283945.db2.gz JWRWYRWSYPQXGL-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 AFAARN Nc1cc(-n2cccc2)ccc1Cl 4937201 169283962 /nfs/dbraw/zinc/28/39/62/169283962.db2.gz VNQKJFLOBOWCPY-UHFFFAOYSA-N 0 0 192.649 2.713 50 0 AFAARN Nc1cc(-c2cccc(Cl)c2)on1 85278463 169284117 /nfs/dbraw/zinc/28/41/17/169284117.db2.gz OOFVSXBAFUJIPE-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 in-vitro AFAARN Nc1cc(-c2ccccc2)ccc1O 154832 169284228 /nfs/dbraw/zinc/28/42/28/169284228.db2.gz IGIDZGNPFWGICD-UHFFFAOYSA-N 0 0 185.226 2.641 50 0 aggregator,biogenic,in-vitro AFAARN Nc1cc(Cl)c(F)c(Cl)c1F 2584583 169284705 /nfs/dbraw/zinc/28/47/05/169284705.db2.gz KLECNQGLBJHVSH-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 in-vitro AFAARN Nc1cc(Cl)c(F)c(Cl)c1 1841073 169284844 /nfs/dbraw/zinc/28/48/44/169284844.db2.gz NKTZSKQMAITPBQ-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 in-vitro AFAARN Nc1cc(Cc2ccccc2)ccc1O 394346 169284848 /nfs/dbraw/zinc/28/48/48/169284848.db2.gz KELKWZKNBJTIRP-UHFFFAOYSA-N 0 0 199.253 2.565 50 0 in-vitro AFAARN Nc1cc(Cl)c(F)cc1Cl 1706155 169284892 /nfs/dbraw/zinc/28/48/92/169284892.db2.gz PFVXJOLBILNOHG-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 AFAARN Nc1cc(Cl)c(Cl)cc1F 1706156 169284939 /nfs/dbraw/zinc/28/49/39/169284939.db2.gz FHJVHVKVTUTGTA-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 in-vitro AFAARN Nc1cc(C(F)(F)F)ccc1Cl 154669 169285061 /nfs/dbraw/zinc/28/50/61/169285061.db2.gz VKTTYIXIDXWHKW-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 in-vitro AFAARN Nc1cc(C(F)(F)F)c(F)cc1F 2382323 169285160 /nfs/dbraw/zinc/28/51/60/169285160.db2.gz FFQALBCXGPYQGT-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 in-vitro AFAARN Nc1cc(C2CC2)ccc1Cl 61692249 169285456 /nfs/dbraw/zinc/28/54/56/169285456.db2.gz GWYXHXZHDWTSED-UHFFFAOYSA-N 0 0 167.639 2.800 50 0 AFAARN Nc1cc(C(F)F)ccc1Cl 82163862 169285519 /nfs/dbraw/zinc/28/55/19/169285519.db2.gz XNOKRCUPTFRUTN-UHFFFAOYSA-N 0 0 177.581 2.860 50 0 in-vitro AFAARN Nc1cc(Cl)c(F)c(F)c1Cl 263624685 169285642 /nfs/dbraw/zinc/28/56/42/169285642.db2.gz SPDIFJJPROMJOD-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1cc(Cl)ccc1Cl 154585 169285785 /nfs/dbraw/zinc/28/57/85/169285785.db2.gz AVYGCQXNNJPXSS-UHFFFAOYSA-N 0 0 162.019 2.576 50 0 in-vitro AFAARN Nc1cc(Cl)cc(Cl)c1F 75915335 169285943 /nfs/dbraw/zinc/28/59/43/169285943.db2.gz PRHYENAVAPCCBW-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 AFAARN Nc1cc(Cl)cc(C(F)(F)F)c1 2583915 169285944 /nfs/dbraw/zinc/28/59/44/169285944.db2.gz OVENUGPMQDFGLE-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 in-vitro AFAARN Nc1cc(F)c(C(F)(F)F)cc1F 2556415 169285976 /nfs/dbraw/zinc/28/59/76/169285976.db2.gz FPEXXFHBKBTGJL-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 AFAARN Nc1cc(F)c(Cl)c(Cl)c1F 263622913 169285995 /nfs/dbraw/zinc/28/59/95/169285995.db2.gz BZNUORCPJLNKNH-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 AFAARN Nc1cc(F)ccc1OC1CCCC1 19868903 169286099 /nfs/dbraw/zinc/28/60/99/169286099.db2.gz NZKOVMQYELTXOC-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 AFAARN Nc1cc(Cl)ccc1C(F)(F)F 1847411 169286145 /nfs/dbraw/zinc/28/61/45/169286145.db2.gz GXMFVMMXHKXSBI-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 in-vitro AFAARN Nc1cc(Cl)nc(Cl)c1Cl 91301628 169286151 /nfs/dbraw/zinc/28/61/51/169286151.db2.gz HLANAZQMFUWUPB-UHFFFAOYSA-N 0 0 197.452 2.624 50 0 AFAARN Nc1cc(F)c(F)c(C(F)(F)F)c1 238681394 169286156 /nfs/dbraw/zinc/28/61/56/169286156.db2.gz CNTKOYKIWYMHEM-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 AFAARN Nc1cc(Cl)ccc1N1CCCC1 1726644 169286265 /nfs/dbraw/zinc/28/62/65/169286265.db2.gz MWDWRKMVOHRBHW-UHFFFAOYSA-N 0 0 196.681 2.522 50 0 in-vitro AFAARN Nc1cc(F)c(Cl)cc1Cl 2511037 169286318 /nfs/dbraw/zinc/28/63/18/169286318.db2.gz DKMSPQQQAXTFLP-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 in-vitro AFAARN Nc1cc(F)c(Cl)c(F)c1Cl 34102335 169286322 /nfs/dbraw/zinc/28/63/22/169286322.db2.gz CQYFSYCXGWMSBI-UHFFFAOYSA-N 0 0 197.999 2.854 50 0 in-vitro AFAARN Nc1cc(F)c(C(F)(F)F)c(F)c1 116711 169286364 /nfs/dbraw/zinc/28/63/64/169286364.db2.gz YJWFKYOOAXZKQA-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 AFAARN Nc1cc(F)c(Cl)c2cccnc12 98178871 169286425 /nfs/dbraw/zinc/28/64/25/169286425.db2.gz IDZAORSUGTYRKI-UHFFFAOYSA-N 0 0 196.612 2.610 50 0 AFAARN Nc1cc(Cl)cc(Cl)c1 157609 169286452 /nfs/dbraw/zinc/28/64/52/169286452.db2.gz UQRLKWGPEVNVHT-UHFFFAOYSA-N 0 0 162.019 2.576 50 0 in-vitro AFAARN Nc1cc(Cl)ccc1-n1cccc1 37483998 169286555 /nfs/dbraw/zinc/28/65/55/169286555.db2.gz BSNLODLNAJXRMB-UHFFFAOYSA-N 0 0 192.649 2.713 50 0 AFAARN Nc1cc(F)cc(C(F)(F)F)c1F 1706169 169286581 /nfs/dbraw/zinc/28/65/81/169286581.db2.gz DUWMUFIUYCJZSF-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 AFAARN Nc1cc(Cl)ccc1OC(F)F 2529872 169286591 /nfs/dbraw/zinc/28/65/91/169286591.db2.gz PXJADXBJPQYBFZ-UHFFFAOYSA-N 0 0 193.580 2.524 50 0 in-vitro AFAARN Nc1cc(F)cc(F)c1C(F)(F)F 2540280 169286662 /nfs/dbraw/zinc/28/66/62/169286662.db2.gz IISXXYSSIKCYFQ-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 in-vitro AFAARN Nc1cc2c(cc1O)Cc1ccccc1-2 393979 169289223 /nfs/dbraw/zinc/28/92/23/169289223.db2.gz POYDFXDAEFSZHK-UHFFFAOYSA-N 0 0 197.237 2.546 50 0 AFAARN Nc1ccc(-c2ccsc2)cc1 4245591 169289565 /nfs/dbraw/zinc/28/95/65/169289565.db2.gz GYPDHLDQINBFPY-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 in-vitro AFAARN Nc1ccc(/C=C/c2ccccn2)cc1 20216429 169289665 /nfs/dbraw/zinc/28/96/65/169289665.db2.gz NAUWKJSESHOJJL-RMKNXTFCSA-N 0 0 196.253 2.834 50 0 AFAARN Nc1ccc(-c2cccc(C=O)c2)cc1 1260131 169289694 /nfs/dbraw/zinc/28/96/94/169289694.db2.gz QFMWHDGAKWMCOW-UHFFFAOYSA-N 0 0 197.237 2.748 50 0 AFAARN Nc1ccc(-c2cccc(N)c2)cc1 402103 169289704 /nfs/dbraw/zinc/28/97/04/169289704.db2.gz QSPMTSAELLSLOQ-UHFFFAOYSA-N 0 0 184.242 2.518 50 0 AFAARN Nc1ccc(-c2ccccc2)cc1 38338719 169289862 /nfs/dbraw/zinc/28/98/62/169289862.db2.gz DMVOXQPQNTYEKQ-UHFFFAOYSA-N 0 0 169.227 2.936 50 0 endogenous,in-man AFAARN Nc1ccc(/C=C/c2ccncc2)cc1 11535641 169289935 /nfs/dbraw/zinc/28/99/35/169289935.db2.gz PXQBOKSMWOHSOJ-OWOJBTEDSA-N 0 0 196.253 2.834 50 0 AFAARN Nc1ccc(-c2cccc(O)c2)cc1 2528953 169290018 /nfs/dbraw/zinc/29/00/18/169290018.db2.gz QYWZHZKOIPJCKM-UHFFFAOYSA-N 0 0 185.226 2.641 50 0 AFAARN Nc1ccc(-n2cccc2)c(Cl)c1 34144591 169290175 /nfs/dbraw/zinc/29/01/75/169290175.db2.gz AGOZLKLLISCKPS-UHFFFAOYSA-N 0 0 192.649 2.713 50 0 AFAARN Nc1ccc(-c2cccs2)cc1N 40977399 169290181 /nfs/dbraw/zinc/29/01/81/169290181.db2.gz XWTMGMKBRLLEFX-UHFFFAOYSA-N 0 0 190.271 2.580 50 0 in-vivo AFAARN Nc1ccc(-c2ccco2)cc1 2525623 169290265 /nfs/dbraw/zinc/29/02/65/169290265.db2.gz QSKZDXHSTLCYPB-UHFFFAOYSA-N 0 0 159.188 2.529 50 0 in-vitro AFAARN Nc1ccc(-c2ccc(C=O)cc2)cc1 1258790 169290267 /nfs/dbraw/zinc/29/02/67/169290267.db2.gz SZTPINUGWKQNII-UHFFFAOYSA-N 0 0 197.237 2.748 50 0 AFAARN Nc1ccc(-n2cccc2)cc1Cl 62716010 169290290 /nfs/dbraw/zinc/29/02/90/169290290.db2.gz VAXOFHLUZHADSD-UHFFFAOYSA-N 0 0 192.649 2.713 50 0 AFAARN Nc1ccc(-c2ccccc2)s1 6116755 169290324 /nfs/dbraw/zinc/29/03/24/169290324.db2.gz RKBJFUYQLLNSII-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 AFAARN Nc1ccc(-c2ccc(O)cc2)cc1 892937 169290341 /nfs/dbraw/zinc/29/03/41/169290341.db2.gz LQZZZAFQKXTFKH-UHFFFAOYSA-N 0 0 185.226 2.641 50 0 biogenic,in-vitro AFAARN Nc1ccc(-c2cccs2)cc1 780096 169290358 /nfs/dbraw/zinc/29/03/58/169290358.db2.gz WPNWHSQJRALLBJ-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 AFAARN Nc1ccc(-c2ccccc2O)cc1 5162273 169290394 /nfs/dbraw/zinc/29/03/94/169290394.db2.gz JMYPKNRKMHLPKS-UHFFFAOYSA-N 0 0 185.226 2.641 50 0 AFAARN Nc1ccc(-c2ccc(N)cc2)cc1 265747 169290581 /nfs/dbraw/zinc/29/05/81/169290581.db2.gz HFACYLZERDEVSX-UHFFFAOYSA-N 0 0 184.242 2.518 50 0 biogenic,in-man AFAARN Nc1ccc(-c2ccco2)cc1F 16946356 169290596 /nfs/dbraw/zinc/29/05/96/169290596.db2.gz ZHPLQFFUJXZUOX-UHFFFAOYSA-N 0 0 177.178 2.668 50 0 in-vitro AFAARN Nc1ccc(C2SCCS2)cc1 160888 169291039 /nfs/dbraw/zinc/29/10/39/169291039.db2.gz LVTRNWONBRLAEI-UHFFFAOYSA-N 0 0 197.328 2.747 50 0 in-vitro AFAARN Nc1ccc(C2CCCC2)cc1 5331395 169291041 /nfs/dbraw/zinc/29/10/41/169291041.db2.gz BKMMERYBDMQMFJ-UHFFFAOYSA-N 0 0 161.248 2.926 50 0 in-vitro AFAARN Nc1ccc(C2CCC2)cc1 72193142 169291228 /nfs/dbraw/zinc/29/12/28/169291228.db2.gz STQVTMCLQCBATO-UHFFFAOYSA-N 0 0 147.221 2.536 50 0 in-vitro AFAARN Nc1ccc(C(F)(F)F)c(Cl)c1 1847412 169291340 /nfs/dbraw/zinc/29/13/40/169291340.db2.gz KZAMRRANXJVDCD-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 in-vitro AFAARN Nc1ccc(C(F)(F)F)cc1Cl 165070 169291432 /nfs/dbraw/zinc/29/14/32/169291432.db2.gz MBBUTABXEITVNY-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 in-vitro AFAARN Nc1ccc(C(F)(F)F)c(F)c1F 157184 169291866 /nfs/dbraw/zinc/29/18/66/169291866.db2.gz RRTVKWPCWJVMGM-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 AFAARN Nc1ccc(OCC2CC2)c(Cl)c1 19870501 169292577 /nfs/dbraw/zinc/29/25/77/169292577.db2.gz KXRNVHQPIZQVTB-UHFFFAOYSA-N 0 0 197.665 2.711 50 0 AFAARN Nc1ccc(Nc2ccccc2)c(N)c1 236194 169292952 /nfs/dbraw/zinc/29/29/52/169292952.db2.gz VOSLIUIVGWBSOK-UHFFFAOYSA-N 0 0 199.257 2.595 50 0 in-vitro AFAARN Nc1ccc(O)c(-c2ccccc2)c1 1602255 169293149 /nfs/dbraw/zinc/29/31/49/169293149.db2.gz OUIITAOCYATDMY-UHFFFAOYSA-N 0 0 185.226 2.641 50 0 in-vitro AFAARN Nc1ccc(OC(F)F)c(Cl)c1 2584112 169293230 /nfs/dbraw/zinc/29/32/30/169293230.db2.gz SECIIRUYYUOYEN-UHFFFAOYSA-N 0 0 193.580 2.524 50 0 in-vitro AFAARN Nc1ccc(OC(F)F)cc1Cl 50470689 169293307 /nfs/dbraw/zinc/29/33/07/169293307.db2.gz INMPKLBAJFDEKI-UHFFFAOYSA-N 0 0 193.580 2.524 50 0 in-vitro AFAARN Nc1ccc(OC2CCCC2)c(F)c1 20474891 169293360 /nfs/dbraw/zinc/29/33/60/169293360.db2.gz RKLWMVNLOMHZRG-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 in-vitro AFAARN Nc1ccc(SC(F)F)cc1 2572376 169293671 /nfs/dbraw/zinc/29/36/71/169293671.db2.gz ODJCIHKBMUREOC-UHFFFAOYSA-N 0 0 175.203 2.584 50 0 in-vitro AFAARN Nc1ccc(SC(F)(F)F)cc1 153515 169294079 /nfs/dbraw/zinc/29/40/79/169294079.db2.gz OHHHTUXVBNGOGI-UHFFFAOYSA-N 0 0 193.193 2.881 50 0 in-vitro AFAARN Nc1ccc2c(c1)N[C@H]1CCCC[C@@H]21 4053766 169294282 /nfs/dbraw/zinc/29/42/82/169294282.db2.gz YSMROCLUYGLMMJ-ONGXEEELSA-N 0 0 188.274 2.721 50 0 AFAARN Nc1ccc2c3c(cccc13)CC2 1628332 169294312 /nfs/dbraw/zinc/29/43/12/169294312.db2.gz JEUAWMJVEYFVNJ-UHFFFAOYSA-N 0 0 169.227 2.521 50 0 aggregator,in-vitro AFAARN Nc1ccc2c(c1)N[C@@H]1CCCC[C@H]21 4053763 169294513 /nfs/dbraw/zinc/29/45/13/169294513.db2.gz YSMROCLUYGLMMJ-MWLCHTKSSA-N 0 0 188.274 2.721 50 0 AFAARN Nc1ccc2c(c1)N[C@H]1CCCC[C@H]21 2597307 169294595 /nfs/dbraw/zinc/29/45/95/169294595.db2.gz YSMROCLUYGLMMJ-KOLCDFICSA-N 0 0 188.274 2.721 50 0 AFAARN Nc1ccc2cc(F)ccc2c1 39119026 169294689 /nfs/dbraw/zinc/29/46/89/169294689.db2.gz HDNDTCOAZCSWGM-UHFFFAOYSA-N 0 0 161.179 2.561 50 0 AFAARN Nc1ccc2c(c1)oc1ccc(N)cc12 5933801 169294766 /nfs/dbraw/zinc/29/47/66/169294766.db2.gz YCDUMXSNRLISHV-UHFFFAOYSA-N 0 0 198.225 2.750 50 0 AFAARN Nc1ccc2cccc3c2c1CC3 2168057 169294897 /nfs/dbraw/zinc/29/48/97/169294897.db2.gz OUYJCKISKGRXRJ-UHFFFAOYSA-N 0 0 169.227 2.521 50 0 in-vitro AFAARN Nc1ccc2c(c1)Cc1ccccc1-2 1516303 169294917 /nfs/dbraw/zinc/29/49/17/169294917.db2.gz CFRFHWQYWJMEJN-UHFFFAOYSA-N 0 0 181.238 2.840 50 0 in-vitro AFAARN Nc1ccc2c3c(oc2c1)CC=CC3 400118 169295004 /nfs/dbraw/zinc/29/50/04/169295004.db2.gz PSVMICJXEVUPCM-UHFFFAOYSA-N 0 0 185.226 2.670 50 0 AFAARN Nc1ccc2c(c1)CCCCC2 34286282 169295036 /nfs/dbraw/zinc/29/50/36/169295036.db2.gz ZIQAFVONTMJKGG-UHFFFAOYSA-N 0 0 161.248 2.538 50 0 AFAARN Nc1ccc2c(c1)N[C@@H]1CCCC[C@@H]21 4053767 169295055 /nfs/dbraw/zinc/29/50/55/169295055.db2.gz YSMROCLUYGLMMJ-GXSJLCMTSA-N 0 0 188.274 2.721 50 0 AFAARN Nc1ccc2nc(C3CC3)sc2c1 36960951 169295292 /nfs/dbraw/zinc/29/52/92/169295292.db2.gz KRMTVFAYLHDXIT-UHFFFAOYSA-N 0 0 190.271 2.756 50 0 in-vitro AFAARN Nc1ccc2oc3c(c2c1)CCCC3 4272161 169295295 /nfs/dbraw/zinc/29/52/95/169295295.db2.gz HCNLIGSQZDOOGG-UHFFFAOYSA-N 0 0 187.242 2.894 50 0 in-vitro AFAARN Nc1cccc(-c2ccsc2)c1 4245590 169295315 /nfs/dbraw/zinc/29/53/15/169295315.db2.gz SHUODWYRFVFGOA-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 in-vitro AFAARN Nc1cccc(-c2ccccc2)c1 1746590 169295340 /nfs/dbraw/zinc/29/53/40/169295340.db2.gz MUNOBADFTHUUFG-UHFFFAOYSA-N 0 0 169.227 2.936 50 0 in-vitro AFAARN Nc1cccc(-c2cccs2)c1 4245587 169295357 /nfs/dbraw/zinc/29/53/57/169295357.db2.gz YUTPSMJOCLLMBK-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 in-vitro AFAARN Nc1cccc(/C=C/c2ccncc2)c1 381985 169295388 /nfs/dbraw/zinc/29/53/88/169295388.db2.gz PUIXZBUXAZDNAP-SNAWJCMRSA-N 0 0 196.253 2.834 50 0 in-vitro AFAARN Nc1cccc(-c2cccc(O)c2)c1 2528954 169295495 /nfs/dbraw/zinc/29/54/95/169295495.db2.gz BFTXLAFWQOHRMU-UHFFFAOYSA-N 0 0 185.226 2.641 50 0 in-vitro AFAARN Nc1cccc(-c2ccccc2O)c1 65339914 169295504 /nfs/dbraw/zinc/29/55/04/169295504.db2.gz YRKKSSIREUNVTO-UHFFFAOYSA-N 0 0 185.226 2.641 50 0 in-vitro AFAARN Nc1cccc(-c2cccc(N)c2)c1 1846710 169295506 /nfs/dbraw/zinc/29/55/06/169295506.db2.gz NDXGRHCEHPFUSU-UHFFFAOYSA-N 0 0 184.242 2.518 50 0 AFAARN Nc1cccc(/C=C/c2ccccc2)n1 34327129 169295644 /nfs/dbraw/zinc/29/56/44/169295644.db2.gz VZOYVGQAPOCCMI-MDZDMXLPSA-N 0 0 196.253 2.834 50 0 AFAARN Nc1ccc2sc(Cl)nc2c1 37597598 169295662 /nfs/dbraw/zinc/29/56/62/169295662.db2.gz CTSXDZRWGMASOV-UHFFFAOYSA-N 0 0 184.651 2.532 50 0 in-vitro AFAARN Nc1ccc2nc(Cl)sc2c1 26894786 169295867 /nfs/dbraw/zinc/29/58/67/169295867.db2.gz YPTWPDOGEAHMOR-UHFFFAOYSA-N 0 0 184.651 2.532 50 0 in-vitro AFAARN Nc1ccc2oc3ccc(O)cc3c2c1 71773700 169295918 /nfs/dbraw/zinc/29/59/18/169295918.db2.gz APSUJGACQVCEFB-UHFFFAOYSA-N 0 0 199.209 2.874 50 0 AFAARN Nc1ccc2ncsc2c1Cl 39235243 169296007 /nfs/dbraw/zinc/29/60/07/169296007.db2.gz VZJOLXNLUGOOQR-UHFFFAOYSA-N 0 0 184.651 2.532 50 0 AFAARN Nc1cccc(/C=C/c2ccccn2)c1 3887966 169296035 /nfs/dbraw/zinc/29/60/35/169296035.db2.gz WVPUKLNVCMBNMD-BQYQJAHWSA-N 0 0 196.253 2.834 50 0 in-vitro AFAARN Nc1cccc(-c2ccco2)c1 2525622 169296124 /nfs/dbraw/zinc/29/61/24/169296124.db2.gz SLNKACMTMZYMNA-UHFFFAOYSA-N 0 0 159.188 2.529 50 0 in-vitro AFAARN Nc1cccc(-c2ccc(O)cc2)c1 2528948 169296220 /nfs/dbraw/zinc/29/62/20/169296220.db2.gz WPUGPMFSEHZORG-UHFFFAOYSA-N 0 0 185.226 2.641 50 0 AFAARN Nc1cccc(C(F)(F)F)c1Cl 2528371 169296256 /nfs/dbraw/zinc/29/62/56/169296256.db2.gz WLXOMMTWPMQFDE-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 in-vitro AFAARN Nc1cccc(Cc2ccccc2)c1 1577525 169296271 /nfs/dbraw/zinc/29/62/71/169296271.db2.gz GZYMMTQDXHJALZ-UHFFFAOYSA-N 0 0 183.254 2.860 50 0 AFAARN Nc1cccc(OC2CCCC2)c1 9239396 169296295 /nfs/dbraw/zinc/29/62/95/169296295.db2.gz XQNLSQQEYXXVRM-UHFFFAOYSA-N 0 0 177.247 2.590 50 0 in-vitro AFAARN Nc1cccc(Cl)c1C(F)(F)F 16158137 169296368 /nfs/dbraw/zinc/29/63/68/169296368.db2.gz JYMNOYHOSWKVJU-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 AFAARN Nc1cccc(C2SCCS2)c1 6896286 169296422 /nfs/dbraw/zinc/29/64/22/169296422.db2.gz ZXMKFWMYTKRSBV-UHFFFAOYSA-N 0 0 197.328 2.747 50 0 AFAARN Nc1cccc(N2CCCCCC2)c1 32008320 169296459 /nfs/dbraw/zinc/29/64/59/169296459.db2.gz TYBMLDBFQFHCSG-UHFFFAOYSA-N 0 0 190.290 2.649 50 0 in-vitro AFAARN Nc1cccc(Cl)c1Cl 388504 169296544 /nfs/dbraw/zinc/29/65/44/169296544.db2.gz BRPSAOUFIJSKOT-UHFFFAOYSA-N 0 0 162.019 2.576 50 0 in-vitro AFAARN Nc1cccc(Cl)c1N1CCCC1 556351 169296561 /nfs/dbraw/zinc/29/65/61/169296561.db2.gz AURSQVBYAKAFDC-UHFFFAOYSA-N 0 0 196.681 2.522 50 0 in-vitro AFAARN Nc1cccc(C(F)F)c1Cl 83428681 169296647 /nfs/dbraw/zinc/29/66/47/169296647.db2.gz JSAZZDKKLYHTRZ-UHFFFAOYSA-N 0 0 177.581 2.860 50 0 in-vitro AFAARN Nc1cccc(NC2CCCC2)c1 34959039 169296761 /nfs/dbraw/zinc/29/67/61/169296761.db2.gz YDXPGOZWKPAYLT-UHFFFAOYSA-N 0 0 176.263 2.623 50 0 in-vitro AFAARN Nc1cccc(COC2CCCC2)c1 19396322 169296786 /nfs/dbraw/zinc/29/67/86/169296786.db2.gz KMWQOWQDBBKYEL-UHFFFAOYSA-N 0 0 191.274 2.728 50 0 in-vitro AFAARN Nc1cccc(SC(F)(F)F)c1 2556422 169296849 /nfs/dbraw/zinc/29/68/49/169296849.db2.gz DENPAKQJZNDKEL-UHFFFAOYSA-N 0 0 193.193 2.881 50 0 in-vitro AFAARN Nc1cccc(OCc2ccccc2)c1 119243 169296855 /nfs/dbraw/zinc/29/68/55/169296855.db2.gz IGPFOKFDBICQMC-UHFFFAOYSA-N 0 0 199.253 2.848 50 0 in-vitro AFAARN Nc1cccc(COc2ccccc2)c1 1749521 169296993 /nfs/dbraw/zinc/29/69/93/169296993.db2.gz FSQPEMRQTZGIRF-UHFFFAOYSA-N 0 0 199.253 2.848 50 0 in-vitro AFAARN Nc1cccc(OC2CCCCC2)c1 20130621 169297017 /nfs/dbraw/zinc/29/70/17/169297017.db2.gz JFZOUVTVISNAGW-UHFFFAOYSA-N 0 0 191.274 2.980 50 0 in-vitro AFAARN Nc1cccc(CCC(F)(F)F)c1 74941892 169297078 /nfs/dbraw/zinc/29/70/78/169297078.db2.gz HKHLJRXNGQAQMB-UHFFFAOYSA-N 0 0 189.180 2.764 50 0 in-vitro AFAARN Nc1cccc(C2CCC2)c1 72193160 169297100 /nfs/dbraw/zinc/29/71/00/169297100.db2.gz CJJBVKSLLOQPKD-UHFFFAOYSA-N 0 0 147.221 2.536 50 0 in-vitro AFAARN Nc1cccc(F)c1OC1CCCC1 67800861 169297226 /nfs/dbraw/zinc/29/72/26/169297226.db2.gz ULSCITQOALEXNU-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 AFAARN Nc1cccc(SC(F)F)c1 15442446 169297269 /nfs/dbraw/zinc/29/72/69/169297269.db2.gz QERJXWVRWIMFQE-UHFFFAOYSA-N 0 0 175.203 2.584 50 0 in-vitro AFAARN Nc1cccc2c(Cl)ncc(F)c12 117749083 169297287 /nfs/dbraw/zinc/29/72/87/169297287.db2.gz FREJADUBOVLVNP-UHFFFAOYSA-N 0 0 196.612 2.610 50 0 AFAARN Nc1cccc2c1ccc1cccn12 1386521 169297388 /nfs/dbraw/zinc/29/73/88/169297388.db2.gz AZULOXODGQLZMP-UHFFFAOYSA-N 0 0 182.226 2.675 50 0 AFAARN Nc1cccc2cccc(F)c12 35269284 169297390 /nfs/dbraw/zinc/29/73/90/169297390.db2.gz UGETXCOJGZUORS-UHFFFAOYSA-N 0 0 161.179 2.561 50 0 in-vitro AFAARN Nc1cccc2ccc(F)cc12 83253320 169297612 /nfs/dbraw/zinc/29/76/12/169297612.db2.gz KQZKWNQDVZENQC-UHFFFAOYSA-N 0 0 161.179 2.561 50 0 in-vitro AFAARN Nc1cccc2c1Cc1ccccc1-2 1682486 169297701 /nfs/dbraw/zinc/29/77/01/169297701.db2.gz CYSPWCARDHRYJX-UHFFFAOYSA-N 0 0 181.238 2.840 50 0 AFAARN Nc1cccc2c3c(oc12)CCCC3 4384376 169297997 /nfs/dbraw/zinc/29/79/97/169297997.db2.gz WVRHKNJJKUUMBS-UHFFFAOYSA-N 0 0 187.242 2.894 50 0 in-vitro AFAARN Nc1ccccc1-c1ccccc1 967337 169298063 /nfs/dbraw/zinc/29/80/63/169298063.db2.gz TWBPWBPGNQWFSJ-UHFFFAOYSA-N 0 0 169.227 2.936 50 0 in-vitro AFAARN Nc1cccc2cc(F)ccc12 34325833 169298083 /nfs/dbraw/zinc/29/80/83/169298083.db2.gz OUOBVBYOAFEOKS-UHFFFAOYSA-N 0 0 161.179 2.561 50 0 AFAARN Nc1ccccc1NCc1ccccc1 2243481 169298197 /nfs/dbraw/zinc/29/81/97/169298197.db2.gz ZOBQXWFQMOJTJF-UHFFFAOYSA-N 0 0 198.269 2.881 50 0 in-vitro AFAARN Nc1ccccc1N1CCCCCC1 2507949 169298199 /nfs/dbraw/zinc/29/81/99/169298199.db2.gz MEZCGYFNGBWOFA-UHFFFAOYSA-N 0 0 190.290 2.649 50 0 in-vitro AFAARN Nc1ccccc1-c1cccs1 2525692 169298241 /nfs/dbraw/zinc/29/82/41/169298241.db2.gz IIKZLOXDTZHOAV-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 in-vitro AFAARN Nc1ccccc1C1CCCC1 33487343 169298257 /nfs/dbraw/zinc/29/82/57/169298257.db2.gz RNEFHIAHLCMFLV-UHFFFAOYSA-N 0 0 161.248 2.926 50 0 in-vitro AFAARN Nc1ccccc1COc1ccccc1 12370595 169298344 /nfs/dbraw/zinc/29/83/44/169298344.db2.gz MWUVUHYPGPVVOB-UHFFFAOYSA-N 0 0 199.253 2.848 50 0 in-vitro AFAARN Nc1ccccc1OCc1ccccc1 406930 169298375 /nfs/dbraw/zinc/29/83/75/169298375.db2.gz PLPVLSBYYOWFKM-UHFFFAOYSA-N 0 0 199.253 2.848 50 0 in-vitro AFAARN Nc1ccccc1Cc1ccc(O)cc1 36379747 169298455 /nfs/dbraw/zinc/29/84/55/169298455.db2.gz BEVRZLZRTYZHJG-UHFFFAOYSA-N 0 0 199.253 2.565 50 0 in-vitro AFAARN Nc1ccccc1-c1ccco1 2525621 169298459 /nfs/dbraw/zinc/29/84/59/169298459.db2.gz RQBZXUOVNFIZGW-UHFFFAOYSA-N 0 0 159.188 2.529 50 0 AFAARN Nc1ccccc1SC(F)F 3440473 169298500 /nfs/dbraw/zinc/29/85/00/169298500.db2.gz VNYLLNCVORSDAC-UHFFFAOYSA-N 0 0 175.203 2.584 50 0 in-vitro AFAARN Nc1ccccc1SC(F)(F)F 344635 169298594 /nfs/dbraw/zinc/29/85/94/169298594.db2.gz HIPLFBJHUALLRK-UHFFFAOYSA-N 0 0 193.193 2.881 50 0 AFAARN Nc1ccccc1OCC1CCCC1 14629112 169298600 /nfs/dbraw/zinc/29/86/00/169298600.db2.gz SKSAVLKFSOXOTH-UHFFFAOYSA-N 0 0 191.274 2.838 50 0 AFAARN Nc1ccccc1-c1ccccc1N 157657 169298611 /nfs/dbraw/zinc/29/86/11/169298611.db2.gz HOLGXWDGCVTMTB-UHFFFAOYSA-N 0 0 184.242 2.518 50 0 in-vitro AFAARN Nc1ccccc1CNc1ccccc1 32132804 169298661 /nfs/dbraw/zinc/29/86/61/169298661.db2.gz KGJUAWKSBSUKCA-UHFFFAOYSA-N 0 0 198.269 2.881 50 0 in-vitro AFAARN Nc1ccccc1CCC(F)(F)F 74941895 169298777 /nfs/dbraw/zinc/29/87/77/169298777.db2.gz QOJQZQUKDHVIPF-UHFFFAOYSA-N 0 0 189.180 2.764 50 0 in-vitro AFAARN Nc1ccccc1C(=O)C1CCCC1 34109252 169298811 /nfs/dbraw/zinc/29/88/11/169298811.db2.gz CIBMIYFKYMRDBM-UHFFFAOYSA-N 0 0 189.258 2.642 50 0 in-vitro AFAARN Nc1ccccc1-c1ccsc1 4245589 169298815 /nfs/dbraw/zinc/29/88/15/169298815.db2.gz DMPDFHZOUOIWCO-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 in-vitro AFAARN Nc1ccccc1Cc1ccccc1 2567972 169298914 /nfs/dbraw/zinc/29/89/14/169298914.db2.gz DWOBGCPUQNFAFB-UHFFFAOYSA-N 0 0 183.254 2.860 50 0 in-vitro AFAARN Nc1ccccc1C1CCC1 72193183 169298977 /nfs/dbraw/zinc/29/89/77/169298977.db2.gz GVUSZKQHJNXTGN-UHFFFAOYSA-N 0 0 147.221 2.536 50 0 AFAARN Nc1ccccc1OC1CCCC1 2538753 169298986 /nfs/dbraw/zinc/29/89/86/169298986.db2.gz FNBWQWIPPGLDPD-UHFFFAOYSA-N 0 0 177.247 2.590 50 0 in-vitro AFAARN Nc1ccccc1OC1CCCCC1 2538752 169299030 /nfs/dbraw/zinc/29/90/30/169299030.db2.gz SSQJMJAWJMYYKO-UHFFFAOYSA-N 0 0 191.274 2.980 50 0 AFAARN Nc1cccnc1/C=C/c1ccccc1 34585803 169299718 /nfs/dbraw/zinc/29/97/18/169299718.db2.gz VXARDGMDMUMINC-CMDGGOBGSA-N 0 0 196.253 2.834 50 0 in-vitro AFAARN Nc1ccsc1-c1ccccc1 71609196 169300974 /nfs/dbraw/zinc/30/09/74/169300974.db2.gz CRDIHPHMWBEZEO-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 AFAARN Nc1cscc1-c1ccccc1 39347500 169304021 /nfs/dbraw/zinc/30/40/21/169304021.db2.gz YYXRJTDWTKFYSB-UHFFFAOYSA-N 0 0 175.256 2.997 50 0 in-vitro AFAARN Nc1nc(-c2ccc(F)cc2)cs1 126157 169304257 /nfs/dbraw/zinc/30/42/57/169304257.db2.gz WSOKJBHBMAGBIP-UHFFFAOYSA-N 0 0 194.234 2.531 50 0 in-vitro AFAARN Nc1nc(C2CCCCC2)cs1 16951626 169304583 /nfs/dbraw/zinc/30/45/83/169304583.db2.gz JLGBFRLWPQHZAJ-UHFFFAOYSA-N 0 0 182.292 2.773 50 0 in-vitro AFAARN Nc1nc(-c2ccccc2Cl)co1 50266286 169304905 /nfs/dbraw/zinc/30/49/05/169304905.db2.gz LCVLNQQCYQAJTH-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 in-vitro AFAARN Nc1nc(-c2ccccc2F)cs1 2582669 169304972 /nfs/dbraw/zinc/30/49/72/169304972.db2.gz MYAAMOSMVGVCBY-UHFFFAOYSA-N 0 0 194.234 2.531 50 0 in-vitro AFAARN Nc1nc(C=C(Cl)Cl)cs1 116054 169304986 /nfs/dbraw/zinc/30/49/86/169304986.db2.gz FSJBCVLGZJGWQO-UHFFFAOYSA-N 0 0 195.074 2.501 50 0 AFAARN Nc1nc(-c2ccc(Cl)cc2)co1 50266256 169305151 /nfs/dbraw/zinc/30/51/51/169305151.db2.gz RGNKJSDAGBLPJQ-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 AFAARN Nc1nc(-c2cccc(F)c2)cs1 269224 169305164 /nfs/dbraw/zinc/30/51/64/169305164.db2.gz XBHHILITQUEDDC-UHFFFAOYSA-N 0 0 194.234 2.531 50 0 in-vitro AFAARN Nc1nc(Cl)c(Cl)cc1Cl 71256975 169305593 /nfs/dbraw/zinc/30/55/93/169305593.db2.gz ARPWUZFIHQBDLT-UHFFFAOYSA-N 0 0 197.452 2.624 50 0 in-vitro AFAARN Nc1nc2c(Cl)cccc2s1 8615114 169306494 /nfs/dbraw/zinc/30/64/94/169306494.db2.gz OEQQFQXMCPMEIH-UHFFFAOYSA-N 0 0 184.651 2.532 50 0 in-vitro AFAARN Nc1nc2c(ccc3ccccc32)o1 73638089 169306774 /nfs/dbraw/zinc/30/67/74/169306774.db2.gz ZDBVIZIGAZQMAI-UHFFFAOYSA-N 0 0 184.198 2.563 50 0 AFAARN Nc1nc2cc3ccccc3cc2o1 228903978 169306824 /nfs/dbraw/zinc/30/68/24/169306824.db2.gz VZXGNCYXGCTDNK-UHFFFAOYSA-N 0 0 184.198 2.563 50 0 AFAARN Nc1nc2ccc(Cl)cc2s1 16989831 169306846 /nfs/dbraw/zinc/30/68/46/169306846.db2.gz VMNXKIDUTPOHPO-UHFFFAOYSA-N 0 0 184.651 2.532 50 0 in-vitro AFAARN Nc1nc2cc(Cl)ccc2s1 16989838 169307264 /nfs/dbraw/zinc/30/72/64/169307264.db2.gz AVVSRALHGMVQQW-UHFFFAOYSA-N 0 0 184.651 2.532 50 0 in-vitro AFAARN Nc1ncc(-c2cccc(Cl)c2)o1 39320386 169307570 /nfs/dbraw/zinc/30/75/70/169307570.db2.gz XKPPMLLEEYOGHF-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 AFAARN Nc1ncc(Cl)c(Cl)c1Cl 14982165 169307626 /nfs/dbraw/zinc/30/76/26/169307626.db2.gz BWSNIHZGJLDIMW-UHFFFAOYSA-N 0 0 197.452 2.624 50 0 in-vitro AFAARN Nc1ncc(-c2ccc(F)cc2)s1 38069011 169307630 /nfs/dbraw/zinc/30/76/30/169307630.db2.gz ADOSTLZJKSBUSD-UHFFFAOYSA-N 0 0 194.234 2.531 50 0 in-vitro AFAARN Nc1ncc(-c2ccccc2F)s1 38812029 169307643 /nfs/dbraw/zinc/30/76/43/169307643.db2.gz VRTBWNUGNJHAEX-UHFFFAOYSA-N 0 0 194.234 2.531 50 0 in-vitro AFAARN Nc1nc2cccc(Cl)c2s1 5843929 169307730 /nfs/dbraw/zinc/30/77/30/169307730.db2.gz QLMIQSNEKFGKFN-UHFFFAOYSA-N 0 0 184.651 2.532 50 0 in-vitro AFAARN Nc1nc2ccc3ccccc3c2o1 228902485 169307974 /nfs/dbraw/zinc/30/79/74/169307974.db2.gz WQIUYAJFFXBLGX-UHFFFAOYSA-N 0 0 184.198 2.563 50 0 AFAARN Nc1ncc(C2CCCCC2)s1 83428755 169308012 /nfs/dbraw/zinc/30/80/12/169308012.db2.gz SOFLDPBWJJOWOK-UHFFFAOYSA-N 0 0 182.292 2.773 50 0 AFAARN Nc1ncc(-c2cccc(F)c2)s1 38069133 169308072 /nfs/dbraw/zinc/30/80/72/169308072.db2.gz IUYAPOXGFKGVCS-UHFFFAOYSA-N 0 0 194.234 2.531 50 0 in-vitro AFAARN Nc1ncc(Oc2ccccc2)s1 72188053 169308716 /nfs/dbraw/zinc/30/87/16/169308716.db2.gz LBLQZXVZGDUZIN-UHFFFAOYSA-N 0 0 192.243 2.518 50 0 AFAARN Nc1oncc1-c1ccc(Cl)cc1 1998300 169311477 /nfs/dbraw/zinc/31/14/77/169311477.db2.gz GWZGFUKSSKIWAP-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 in-vitro AFAARN Nc1oncc1-c1cccc(Cl)c1 19045600 169311493 /nfs/dbraw/zinc/31/14/93/169311493.db2.gz RHFLAYMFDVUEKT-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 AFAARN Nc1scnc1-c1ccc(F)cc1 47844134 169312962 /nfs/dbraw/zinc/31/29/62/169312962.db2.gz UFSGAXJZAHDSGD-UHFFFAOYSA-N 0 0 194.234 2.531 50 0 AFAARN Nn1c2ccccc2c2ccccc21 1870027 169313224 /nfs/dbraw/zinc/31/32/24/169313224.db2.gz CGTWOOPTAAXMLM-UHFFFAOYSA-N 0 0 182.226 2.508 50 0 AFAARN O=C(C1CCCCC1)C1CC1 17766553 169316828 /nfs/dbraw/zinc/31/68/28/169316828.db2.gz HZRHGOMCJOCIPT-UHFFFAOYSA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN O=C(CC1CC1)c1ccccc1 39236866 169316942 /nfs/dbraw/zinc/31/69/42/169316942.db2.gz SKAMSFNTWGMHJW-UHFFFAOYSA-N 0 0 160.216 2.669 50 0 in-vitro AFAARN O=C(C1CCC1)N1CCCCCCC1 20496164 169317048 /nfs/dbraw/zinc/31/70/48/169317048.db2.gz YJTNXOUKHZAXBQ-UHFFFAOYSA-N 0 0 195.306 2.579 50 0 AFAARN O=C(CC1CC1)OCc1ccccc1 135712263 169317167 /nfs/dbraw/zinc/31/71/67/169317167.db2.gz VKLVFPVAJRYENM-UHFFFAOYSA-N 0 0 190.242 2.530 50 0 in-vitro AFAARN O=C(C1CCCCC1)C(F)(F)F 11535746 169317283 /nfs/dbraw/zinc/31/72/83/169317283.db2.gz RPTSLLGEWZGTHJ-UHFFFAOYSA-N 0 0 180.169 2.698 50 0 AFAARN O=C(CC(F)(F)F)c1ccccc1 2566524 169317302 /nfs/dbraw/zinc/31/73/02/169317302.db2.gz LBWMQVOHFPLVBY-UHFFFAOYSA-N 0 0 188.148 2.822 50 0 in-vitro AFAARN O=C(C1CCCC1)N1CCCCCC1 5382521 169317336 /nfs/dbraw/zinc/31/73/36/169317336.db2.gz ULXSPRHPCJNHIN-UHFFFAOYSA-N 0 0 195.306 2.579 50 0 AFAARN O=C(C1CCCC1)C1CCCC1 2566587 169317408 /nfs/dbraw/zinc/31/74/08/169317408.db2.gz NWDXDEBDJICFAS-UHFFFAOYSA-N 0 0 166.264 2.936 50 0 in-vitro AFAARN O=C(CC1CCCC1)c1ccccn1 53763847 169317929 /nfs/dbraw/zinc/31/79/29/169317929.db2.gz CISYZJNCFPQCAN-UHFFFAOYSA-N 0 0 189.258 2.845 50 0 in-vitro AFAARN O=C(CC1CCCCC1)c1ncco1 43210522 169318020 /nfs/dbraw/zinc/31/80/20/169318020.db2.gz VDPSBYOCTCWSBT-UHFFFAOYSA-N 0 0 193.246 2.828 50 0 AFAARN O=C(CCc1ccccc1)C1CCC1 2516356 169318033 /nfs/dbraw/zinc/31/80/33/169318033.db2.gz RNUNGNSPAYQLSI-UHFFFAOYSA-N 0 0 188.270 2.988 50 0 AFAARN O=C(CC1CCCC1)NC1CCCC1 12977129 169318458 /nfs/dbraw/zinc/31/84/58/169318458.db2.gz KYJGFNMLVHAYQJ-UHFFFAOYSA-N 0 0 195.306 2.626 50 0 AFAARN O=C(CCc1cccc(F)c1)C1CC1 2517363 169318476 /nfs/dbraw/zinc/31/84/76/169318476.db2.gz KWVLAEYOUCATTD-UHFFFAOYSA-N 0 0 192.233 2.737 50 0 AFAARN O=C(CCC1CCCC1)N1CCCC1 5897026 169318514 /nfs/dbraw/zinc/31/85/14/169318514.db2.gz QNSQANVPHXTUQU-UHFFFAOYSA-N 0 0 195.306 2.579 50 0 in-vitro AFAARN O=C(CCc1ccc(F)cc1)C1CC1 2517415 169318662 /nfs/dbraw/zinc/31/86/62/169318662.db2.gz IROFXNWHNPHFNS-UHFFFAOYSA-N 0 0 192.233 2.737 50 0 AFAARN O=C(CCc1ccccc1)n1cccc1 14652193 169318889 /nfs/dbraw/zinc/31/88/89/169318889.db2.gz NALOIBRUQZVZKV-UHFFFAOYSA-N 0 0 199.253 2.761 50 0 biogenic AFAARN O=C(CF)C12CC3CC(CC(C3)C1)C2 246604 169319115 /nfs/dbraw/zinc/31/91/15/169319115.db2.gz VVOORFGWLUWDLI-UHFFFAOYSA-N 0 0 196.265 2.741 50 0 AFAARN O=C(CSc1ccccc1)C1CC1 43198819 169321756 /nfs/dbraw/zinc/32/17/56/169321756.db2.gz WOYOLJVPDYRLNZ-UHFFFAOYSA-N 0 0 192.283 2.758 50 0 AFAARN O=C(Cc1ccccc1)C1CCCC1 32008059 169322766 /nfs/dbraw/zinc/32/27/66/169322766.db2.gz HRTOGRYKCYADLD-UHFFFAOYSA-N 0 0 188.270 2.988 50 0 AFAARN O=C(Cc1cccc(Cl)c1)C1CC1 32009106 169322772 /nfs/dbraw/zinc/32/27/72/169322772.db2.gz QTMRXMWRDKJQEX-UHFFFAOYSA-N 0 0 194.661 2.862 50 0 AFAARN O=C(Cc1ccccc1Cl)C1CC1 32009104 169322866 /nfs/dbraw/zinc/32/28/66/169322866.db2.gz CAXVRUHWRJPHLX-UHFFFAOYSA-N 0 0 194.661 2.862 50 0 AFAARN O=C(Cc1ccc(Cl)cc1)C1CC1 32009107 169322910 /nfs/dbraw/zinc/32/29/10/169322910.db2.gz FHTWGBWUPKXGHF-UHFFFAOYSA-N 0 0 194.661 2.862 50 0 AFAARN O=C(Cc1ccncc1)c1ccccc1 343336 169322957 /nfs/dbraw/zinc/32/29/57/169322957.db2.gz ACULMSXMKICJIS-UHFFFAOYSA-N 0 0 197.237 2.507 50 0 AFAARN O=C(Cc1ccccc1)c1ccccn1 1631218 169323141 /nfs/dbraw/zinc/32/31/41/169323141.db2.gz WTYYKZLGTHPLPZ-UHFFFAOYSA-N 0 0 197.237 2.507 50 0 in-vitro AFAARN O=C(Cc1ccccn1)c1ccccc1 11535872 169323207 /nfs/dbraw/zinc/32/32/07/169323207.db2.gz CMOXTMGJZNCXEI-UHFFFAOYSA-N 0 0 197.237 2.507 50 0 AFAARN O=C(NC1CCCCCCC1)C1CC1 1480372 169326649 /nfs/dbraw/zinc/32/66/49/169326649.db2.gz MIFGPLIMFYNROH-UHFFFAOYSA-N 0 0 195.306 2.626 50 0 AFAARN O=C(NC1CCCCCC1)C1CCC1 12971396 169326711 /nfs/dbraw/zinc/32/67/11/169326711.db2.gz LSJCKNZAOLQFDP-UHFFFAOYSA-N 0 0 195.306 2.626 50 0 AFAARN O=C(NC1CCCCC1)C1CCCC1 363669 169326769 /nfs/dbraw/zinc/32/67/69/169326769.db2.gz OUVKEPKPUKYWLG-UHFFFAOYSA-N 0 0 195.306 2.626 50 0 AFAARN O=C(NC1CCCC1)C1CCCCC1 6185560 169327126 /nfs/dbraw/zinc/32/71/26/169327126.db2.gz ATYMNKZNPVXLCW-UHFFFAOYSA-N 0 0 195.306 2.626 50 0 AFAARN O=C(Nc1ccc(Cl)cc1)C1CC1 383630 169332013 /nfs/dbraw/zinc/33/20/13/169332013.db2.gz YIFUPROJAQGGGQ-UHFFFAOYSA-N 0 0 195.649 2.689 50 0 AFAARN O=C(Nc1ccccc1)c1ccccc1 142820 169332208 /nfs/dbraw/zinc/33/22/08/169332208.db2.gz ZVSKZLHKADLHSD-UHFFFAOYSA-N 0 0 197.237 2.939 50 0 AFAARN O=C(Nc1ccccc1)C1CCCC1 383539 169332224 /nfs/dbraw/zinc/33/22/24/169332224.db2.gz FRABTSINMBZPJB-UHFFFAOYSA-N 0 0 189.258 2.815 50 0 AFAARN O=C(Nc1cccc(Cl)c1)C1CC1 4666249 169332342 /nfs/dbraw/zinc/33/23/42/169332342.db2.gz QOGAQGLPMQVRTR-UHFFFAOYSA-N 0 0 195.649 2.689 50 0 AFAARN O=C(Nc1ccccc1)c1ccco1 227173 169332704 /nfs/dbraw/zinc/33/27/04/169332704.db2.gz XHVDWCKBZSFUDE-UHFFFAOYSA-N 0 0 187.198 2.532 50 0 in-vitro AFAARN O=C(Nc1ccccc1F)C1CCC1 12976310 169333184 /nfs/dbraw/zinc/33/31/84/169333184.db2.gz MNNINWKLSVASGX-UHFFFAOYSA-N 0 0 193.221 2.564 50 0 AFAARN O=C(Nc1ccccc1Cl)C1CC1 383705 169333401 /nfs/dbraw/zinc/33/34/01/169333401.db2.gz GYCVFBXOHKLFHE-UHFFFAOYSA-N 0 0 195.649 2.689 50 0 AFAARN O=C(O[C@@H]1C=CCCC1)c1ccco1 98178717 169361463 /nfs/dbraw/zinc/36/14/63/169361463.db2.gz IFFZWSYQXRUMGW-SECBINFHSA-N 0 0 192.214 2.545 50 0 AFAARN O=C(O[C@H]1C=CCCC1)c1ccco1 98178716 169361806 /nfs/dbraw/zinc/36/18/06/169361806.db2.gz IFFZWSYQXRUMGW-VIFPVBQESA-N 0 0 192.214 2.545 50 0 AFAARN O=C(Oc1ccccc1)c1ccccc1 388259 169361958 /nfs/dbraw/zinc/36/19/58/169361958.db2.gz FCJSHPDYVMKCHI-UHFFFAOYSA-N 0 0 198.221 2.906 50 0 in-vitro AFAARN O=C(c1ccccc1)C(F)(F)Cl 1675410 169362464 /nfs/dbraw/zinc/36/24/64/169362464.db2.gz MNOONJNILVDLSW-UHFFFAOYSA-N 0 0 190.576 2.701 50 0 in-vitro AFAARN O=C(c1cccc(Cl)c1)C1CC1 2514275 169362554 /nfs/dbraw/zinc/36/25/54/169362554.db2.gz KAZICJBPLGSMDC-UHFFFAOYSA-N 0 0 180.634 2.933 50 0 AFAARN O=C(c1ccc(F)cc1)c1ccco1 4783448 169362622 /nfs/dbraw/zinc/36/26/22/169362622.db2.gz QUGYNSZHLOWNLK-UHFFFAOYSA-N 0 0 190.173 2.650 50 0 in-vitro AFAARN O=C(c1ccc(F)cc1)C1CCC1 1714723 169362624 /nfs/dbraw/zinc/36/26/24/169362624.db2.gz KMWTUCKAZFNWNG-UHFFFAOYSA-N 0 0 178.206 2.809 50 0 AFAARN O=C(c1cc(F)cc(F)c1)C1CCC1 2514344 169362652 /nfs/dbraw/zinc/36/26/52/169362652.db2.gz AEAOMRLAVWNOLK-UHFFFAOYSA-N 0 0 196.196 2.948 50 0 AFAARN O=C(c1ccc(F)cc1)C(F)(F)F 1601804 169362663 /nfs/dbraw/zinc/36/26/63/169362663.db2.gz LUKLMXJAEKXROG-UHFFFAOYSA-N 0 0 192.111 2.571 50 0 AFAARN O=C(c1c[nH]c2ccccc12)C1CC1 578875 169362688 /nfs/dbraw/zinc/36/26/88/169362688.db2.gz ILBLOQDDOYEESV-UHFFFAOYSA-N 0 0 185.226 2.761 50 0 in-vitro AFAARN O=C(c1ccc(F)cc1F)C1CC1 2514297 169362796 /nfs/dbraw/zinc/36/27/96/169362796.db2.gz JHKCOBHJTXEYLV-UHFFFAOYSA-N 0 0 182.169 2.558 50 0 AFAARN O=C(c1ccc(F)c(F)c1)C1CC1 2514298 169362806 /nfs/dbraw/zinc/36/28/06/169362806.db2.gz ONVXAUXWUIDYPG-UHFFFAOYSA-N 0 0 182.169 2.558 50 0 AFAARN O=C(c1ccccc1)C1CCC1 1712446 169362814 /nfs/dbraw/zinc/36/28/14/169362814.db2.gz MVEBDOSCXOQNAR-UHFFFAOYSA-N 0 0 160.216 2.669 50 0 in-vitro AFAARN O=C(c1ccc(F)cc1F)C1CCC1 2514342 169362979 /nfs/dbraw/zinc/36/29/79/169362979.db2.gz SFUBSOCKJIWUSM-UHFFFAOYSA-N 0 0 196.196 2.948 50 0 AFAARN O=C(c1ccc(F)c(F)c1)C1CCC1 2514343 169362980 /nfs/dbraw/zinc/36/29/80/169362980.db2.gz LMKGMUCWRQBMLX-UHFFFAOYSA-N 0 0 196.196 2.948 50 0 AFAARN O=C(c1ccc(C2CC2)nc1)C1CC1 1395458 169362996 /nfs/dbraw/zinc/36/29/96/169362996.db2.gz UMMFAGRCUJKALS-UHFFFAOYSA-N 0 0 187.242 2.552 50 0 AFAARN O=C(c1cc(F)cc(F)c1)C1CC1 2514299 169363076 /nfs/dbraw/zinc/36/30/76/169363076.db2.gz YHFLTSHXQSQPMB-UHFFFAOYSA-N 0 0 182.169 2.558 50 0 AFAARN O=C(c1ccc(Cl)cc1)C1CC1 404331 169363077 /nfs/dbraw/zinc/36/30/77/169363077.db2.gz OPSFCTBBDIDFJM-UHFFFAOYSA-N 0 0 180.634 2.933 50 0 in-vitro AFAARN O=C(c1cccc(F)c1)C1CCC1 2514318 169363150 /nfs/dbraw/zinc/36/31/50/169363150.db2.gz YDBCUVFNKGSEEI-UHFFFAOYSA-N 0 0 178.206 2.809 50 0 AFAARN O=C(c1cccc(F)c1)C(F)(F)F 1601803 169363292 /nfs/dbraw/zinc/36/32/92/169363292.db2.gz NQSPTMFCJGKOQJ-UHFFFAOYSA-N 0 0 192.111 2.571 50 0 AFAARN O=C(c1ccsc1)C1CCC1 39326044 169363447 /nfs/dbraw/zinc/36/34/47/169363447.db2.gz XOYDROZJJKEHIY-UHFFFAOYSA-N 0 0 166.245 2.731 50 0 AFAARN O=C(c1ccncc1)C1CCCCC1 2010413 169363495 /nfs/dbraw/zinc/36/34/95/169363495.db2.gz RTTGIHAIWOHFBI-UHFFFAOYSA-N 0 0 189.258 2.845 50 0 AFAARN O=C(C1=CCC=C1)c1ccccc1 100167798 169363521 /nfs/dbraw/zinc/36/35/21/169363521.db2.gz CLAOQNJPIDRBPH-UHFFFAOYSA-N 0 0 169.203 2.637 50 0 AFAARN O=C(c1cnc2ccccc2c1)C1CC1 12338649 169363588 /nfs/dbraw/zinc/36/35/88/169363588.db2.gz KECKWKUTFLTVIP-UHFFFAOYSA-N 0 0 197.237 2.828 50 0 AFAARN O=C(c1ccccc1Cl)C1CC1 2514283 169363615 /nfs/dbraw/zinc/36/36/15/169363615.db2.gz YWKXWPJBKVZFRV-UHFFFAOYSA-N 0 0 180.634 2.933 50 0 AFAARN O=C(c1ccccc1F)C1CCC1 2514329 169363658 /nfs/dbraw/zinc/36/36/58/169363658.db2.gz MSDADPFNGLVOAE-UHFFFAOYSA-N 0 0 178.206 2.809 50 0 AFAARN O=C(c1ccccc1F)C(F)(F)F 2389892 169363678 /nfs/dbraw/zinc/36/36/78/169363678.db2.gz NVSKOJZXIQFFBQ-UHFFFAOYSA-N 0 0 192.111 2.571 50 0 in-vitro AFAARN O=C(c1ccccc1)c1ccc(O)cc1 388760 169363682 /nfs/dbraw/zinc/36/36/82/169363682.db2.gz NPFYZDNDJHZQKY-UHFFFAOYSA-N 0 0 198.221 2.623 50 0 in-vitro AFAARN O=C(c1ccccn1)C1CCCCC1 507007 169363746 /nfs/dbraw/zinc/36/37/46/169363746.db2.gz REJDKOCOTFKBQC-UHFFFAOYSA-N 0 0 189.258 2.845 50 0 in-vitro AFAARN O=C(c1ccccc1)c1ccsc1 270920 169363905 /nfs/dbraw/zinc/36/39/05/169363905.db2.gz CMOJGEQZTCYQET-UHFFFAOYSA-N 0 0 188.251 2.979 50 0 AFAARN O=C(c1ccnc(Cl)c1)C1CCC1 43210612 169363918 /nfs/dbraw/zinc/36/39/18/169363918.db2.gz GZVJYDXDZYXOHS-UHFFFAOYSA-N 0 0 195.649 2.718 50 0 AFAARN O=C(c1ccccc1)c1ccccc1 968233 169364015 /nfs/dbraw/zinc/36/40/15/169364015.db2.gz RWCCWEUUXYIKHB-UHFFFAOYSA-N 0 0 182.222 2.918 50 0 endogenous,fda AFAARN O=C(c1ccccc1)c1ccco1 399950 169364162 /nfs/dbraw/zinc/36/41/62/169364162.db2.gz CRLNTRZMHKNJSR-UHFFFAOYSA-N 0 0 172.183 2.511 50 0 AFAARN O=C(c1ccccc1)c1cccc(O)c1 155218 169364210 /nfs/dbraw/zinc/36/42/10/169364210.db2.gz SHULEACXTONYPS-UHFFFAOYSA-N 0 0 198.221 2.623 50 0 AFAARN O=C(c1ccccc1)c1cccs1 160637 169364233 /nfs/dbraw/zinc/36/42/33/169364233.db2.gz DWYFUJJWTRPARQ-UHFFFAOYSA-N 0 0 188.251 2.979 50 0 in-vitro AFAARN O=C(c1ccco1)c1cccs1 2173475 169364245 /nfs/dbraw/zinc/36/42/45/169364245.db2.gz LLLCJGKJDFRBPQ-UHFFFAOYSA-N 0 0 178.212 2.572 50 0 AFAARN O=C(c1ncco1)C1CCCCCC1 43210518 169365446 /nfs/dbraw/zinc/36/54/46/169365446.db2.gz XYOQPINQSPWGMM-UHFFFAOYSA-N 0 0 193.246 2.828 50 0 AFAARN O=C1CC(c2ccccc2Cl)C1 72266319 169368107 /nfs/dbraw/zinc/36/81/07/169368107.db2.gz PZRHYHKZMBRCKP-UHFFFAOYSA-N 0 0 180.634 2.787 50 0 in-vitro AFAARN O=C1CC(c2ccc(Cl)cc2)C1 2525579 169368698 /nfs/dbraw/zinc/36/86/98/169368698.db2.gz QXGIEYARHGBPSL-UHFFFAOYSA-N 0 0 180.634 2.787 50 0 in-vitro AFAARN O=C1CC2(CCC2)Oc2ccccc21 74941970 169368831 /nfs/dbraw/zinc/36/88/31/169368831.db2.gz VAHPFHDJAVFATB-UHFFFAOYSA-N 0 0 188.226 2.575 50 0 in-vitro AFAARN O=C1CC(c2cccc(Cl)c2)C1 72266317 169368996 /nfs/dbraw/zinc/36/89/96/169368996.db2.gz MPIYPDUURJOKRP-UHFFFAOYSA-N 0 0 180.634 2.787 50 0 in-vitro AFAARN O=C1CC/C=C\CCCCC1 4829743 169369031 /nfs/dbraw/zinc/36/90/31/169369031.db2.gz CTKZAJHVNKRDOI-RQOWECAXSA-N 0 0 152.237 2.856 50 0 AFAARN O=C1CCC=C2CCC[C@H]2CC1 71786118 169369250 /nfs/dbraw/zinc/36/92/50/169369250.db2.gz ZVMAXSIPRMCRMO-JTQLQIEISA-N 0 0 164.248 2.856 50 0 AFAARN O=C1CCC(C2CCC(=O)CC2)CC1 225803 169369255 /nfs/dbraw/zinc/36/92/55/169369255.db2.gz OQIDYCVWAFZRTR-UHFFFAOYSA-N 0 0 194.274 2.505 50 0 in-vitro AFAARN O=C1CCC(Oc2ccccc2)CC1 84451961 169369330 /nfs/dbraw/zinc/36/93/30/169369330.db2.gz DZZLGMLLNNTZKL-UHFFFAOYSA-N 0 0 190.242 2.577 50 0 AFAARN O=C1CCC(Cc2ccccc2)CC1 36047655 169369643 /nfs/dbraw/zinc/36/96/43/169369643.db2.gz DTEOFISCGXWYKE-UHFFFAOYSA-N 0 0 188.270 2.988 50 0 in-vitro AFAARN O=C1CC=C(c2ccccc2)CC1 34122829 169369657 /nfs/dbraw/zinc/36/96/57/169369657.db2.gz VPDOJRAQWOKHHU-UHFFFAOYSA-N 0 0 172.227 2.823 50 0 in-vitro AFAARN O=C1CCC(OC2CCCCC2)CC1 164147441 169369663 /nfs/dbraw/zinc/36/96/63/169369663.db2.gz DFVLNTSALHEZOQ-UHFFFAOYSA-N 0 0 196.290 2.847 50 0 AFAARN O=C1CC=C(c2ccc(F)cc2)CC1 95218261 169369666 /nfs/dbraw/zinc/36/96/66/169369666.db2.gz XODDALSHJPOPEY-UHFFFAOYSA-N 0 0 190.217 2.962 50 0 in-vitro AFAARN O=C1CCC(=C2CCC2)CC1 390822020 169369668 /nfs/dbraw/zinc/36/96/68/169369668.db2.gz ITEOINVVVAXRRN-UHFFFAOYSA-N 0 0 150.221 2.610 50 0 AFAARN O=C1CCC2(CCCC2)CC1 34332070 169369789 /nfs/dbraw/zinc/36/97/89/169369789.db2.gz DSIGHSFWYLVBJF-UHFFFAOYSA-N 0 0 152.237 2.690 50 0 in-vitro AFAARN O=C1CCC(c2ccc(O)cc2)CC1 156919 169369862 /nfs/dbraw/zinc/36/98/62/169369862.db2.gz SLJYPZJZQIHNGU-UHFFFAOYSA-N 0 0 190.242 2.619 50 0 in-vitro AFAARN O=C1CCC(c2ccccc2)CC1 1646477 169369888 /nfs/dbraw/zinc/36/98/88/169369888.db2.gz YKAYMASDSHFOGI-UHFFFAOYSA-N 0 0 174.243 2.913 50 0 in-vitro AFAARN O=C1CCCCC12CCCC2 1872944 169370195 /nfs/dbraw/zinc/37/01/95/169370195.db2.gz GKGDMKSLPPMIMP-UHFFFAOYSA-N 0 0 152.237 2.690 50 0 in-vitro AFAARN O=C1CCCC[C@@H]1Nc1ccccc1 96422 169370230 /nfs/dbraw/zinc/37/02/30/169370230.db2.gz AWMZFBYYIATTOW-NSHDSACASA-N 0 0 189.258 2.610 50 0 in-vitro AFAARN O=C1CCCC[C@@H]1c1ccoc1 68980350 169370234 /nfs/dbraw/zinc/37/02/34/169370234.db2.gz KTHZUSWHWXSECM-SECBINFHSA-N 0 0 164.204 2.506 50 0 in-vitro AFAARN O=C1CCCC[C@@H]1Cc1ccccc1 2169116 169370269 /nfs/dbraw/zinc/37/02/69/169370269.db2.gz CUYLPYBYCYQGCE-GFCCVEGCSA-N 0 0 188.270 2.988 50 0 in-vitro AFAARN O=C1CCCCCCC1(F)F 91251955 169370409 /nfs/dbraw/zinc/37/04/09/169370409.db2.gz WIXUKKIQNLZMJD-UHFFFAOYSA-N 0 0 162.179 2.545 50 0 in-vitro AFAARN O=C1CCCCCCCCCC[C@@H]1O 4582857 169370478 /nfs/dbraw/zinc/37/04/78/169370478.db2.gz ILXGGSZKFJMVAQ-NSHDSACASA-N 0 0 198.306 2.831 50 0 AFAARN O=C1CCCCC[C@@H]1C(F)(F)F 22014863 169370555 /nfs/dbraw/zinc/37/05/55/169370555.db2.gz TXIFKBPXGOUFOF-LURJTMIESA-N 0 0 180.169 2.698 50 0 AFAARN O=C1CCCCC[C@H]1C(F)(F)F 22014856 169370580 /nfs/dbraw/zinc/37/05/80/169370580.db2.gz TXIFKBPXGOUFOF-ZCFIWIBFSA-N 0 0 180.169 2.698 50 0 AFAARN O=C1CCCCCCCCCCN1 39242264 169370849 /nfs/dbraw/zinc/37/08/49/169370849.db2.gz QFNNDGVVMCZKEY-UHFFFAOYSA-N 0 0 183.295 2.627 50 0 AFAARN O=C1CCCC[C@@]12OC21CCCCC1 500051 169370874 /nfs/dbraw/zinc/37/08/74/169370874.db2.gz LZUBZAVSRCTXLO-GFCCVEGCSA-N 0 0 194.274 2.601 50 0 AFAARN O=C1CCCC[C@@H]1Oc1ccccc1 4934719 169370888 /nfs/dbraw/zinc/37/08/88/169370888.db2.gz BKZGSYYAKPEVPE-LBPRGKRZSA-N 0 0 190.242 2.577 50 0 AFAARN O=C1CCCCCCCC1 1575720 169371054 /nfs/dbraw/zinc/37/10/54/169371054.db2.gz BAUZLFKYYIVGPM-UHFFFAOYSA-N 0 0 140.226 2.690 50 0 AFAARN O=C1CCCC12CCCCC2 32225088 169371062 /nfs/dbraw/zinc/37/10/62/169371062.db2.gz FPVZWDQWFCGSFY-UHFFFAOYSA-N 0 0 152.237 2.690 50 0 in-vitro AFAARN O=C1CCCC[C@@H]1[C@H]1CCCCC1=O 492492 169371087 /nfs/dbraw/zinc/37/10/87/169371087.db2.gz YFUSQWHVEGGTDW-NXEZZACHSA-N 0 0 194.274 2.505 50 0 AFAARN O=C1CCCCCCCCCC[C@H]1O 4582856 169371126 /nfs/dbraw/zinc/37/11/26/169371126.db2.gz ILXGGSZKFJMVAQ-LLVKDONJSA-N 0 0 198.306 2.831 50 0 AFAARN O=C1CCCC[C@@H]1c1ccccc1 2046172 169371138 /nfs/dbraw/zinc/37/11/38/169371138.db2.gz DRLVMOAWNVOSPE-LLVKDONJSA-N 0 0 174.243 2.913 50 0 AFAARN O=C1CCCOc2c(Cl)cccc21 36926602 169371330 /nfs/dbraw/zinc/37/13/30/169371330.db2.gz SZQUVULWIGCGSM-UHFFFAOYSA-N 0 0 196.633 2.695 50 0 AFAARN O=C1CCCCc2ccc(F)cc21 154910 169371433 /nfs/dbraw/zinc/37/14/33/169371433.db2.gz INDIENDTRXERIX-UHFFFAOYSA-N 0 0 178.206 2.735 50 0 AFAARN O=C1CCC[C@@H]1Cc1ccccc1 3124980 169371449 /nfs/dbraw/zinc/37/14/49/169371449.db2.gz TVKMRMXVNWHKTF-LLVKDONJSA-N 0 0 174.243 2.598 50 0 in-vitro AFAARN O=C1CCCNc2cc(Cl)ccc21 26895406 169371496 /nfs/dbraw/zinc/37/14/96/169371496.db2.gz VYAYCHCHFQVJHU-UHFFFAOYSA-N 0 0 195.649 2.728 50 0 AFAARN O=C1CCCC[C@H]1Oc1ccccc1 1615732 169371510 /nfs/dbraw/zinc/37/15/10/169371510.db2.gz BKZGSYYAKPEVPE-GFCCVEGCSA-N 0 0 190.242 2.577 50 0 AFAARN O=C1CCCC[C@]12OC21CCCCC1 500052 169371528 /nfs/dbraw/zinc/37/15/28/169371528.db2.gz LZUBZAVSRCTXLO-LBPRGKRZSA-N 0 0 194.274 2.601 50 0 AFAARN O=C1CCCCc2ccccc21 4521192 169371579 /nfs/dbraw/zinc/37/15/79/169371579.db2.gz KWHUHTFXMNQHAA-UHFFFAOYSA-N 0 0 160.216 2.596 50 0 in-vitro AFAARN O=C1CCC[C@@H](Cc2ccccc2)C1 32158593 169371613 /nfs/dbraw/zinc/37/16/13/169371613.db2.gz HAGFSCDMVBLDET-LBPRGKRZSA-N 0 0 188.270 2.988 50 0 in-vitro AFAARN O=C1CCCOc2ccc(Cl)cc21 5770890 169371636 /nfs/dbraw/zinc/37/16/36/169371636.db2.gz SWNUBBODNFTNPC-UHFFFAOYSA-N 0 0 196.633 2.695 50 0 in-vitro AFAARN O=C1CCCC[C@H]1c1ccccc1 1589890 169371687 /nfs/dbraw/zinc/37/16/87/169371687.db2.gz DRLVMOAWNVOSPE-NSHDSACASA-N 0 0 174.243 2.913 50 0 AFAARN O=C1CCC[C@@H]1C1CCCC1 2037526 169371742 /nfs/dbraw/zinc/37/17/42/169371742.db2.gz CWZGKTMWPFTJCS-SECBINFHSA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN O=C1CCC[C@@H]1CCc1ccccc1 34179975 169371786 /nfs/dbraw/zinc/37/17/86/169371786.db2.gz KWUMHBBOKACBJV-GFCCVEGCSA-N 0 0 188.270 2.988 50 0 in-vitro AFAARN O=C1CCC[C@@H](c2ccccc2)C1 1708838 169371856 /nfs/dbraw/zinc/37/18/56/169371856.db2.gz CJAUDSQXFVZPTO-LLVKDONJSA-N 0 0 174.243 2.913 50 0 in-vitro AFAARN O=C1CCCNc2ccc(Cl)cc21 40448843 169371965 /nfs/dbraw/zinc/37/19/65/169371965.db2.gz AHESNFIUAHTYGS-UHFFFAOYSA-N 0 0 195.649 2.728 50 0 in-vitro AFAARN O=C1CCCC[C@H]1Cc1ccccc1 1744394 169372003 /nfs/dbraw/zinc/37/20/03/169372003.db2.gz CUYLPYBYCYQGCE-LBPRGKRZSA-N 0 0 188.270 2.988 50 0 in-vitro AFAARN O=C1CCCC[C@H]1c1ccoc1 68980348 169372005 /nfs/dbraw/zinc/37/20/05/169372005.db2.gz KTHZUSWHWXSECM-VIFPVBQESA-N 0 0 164.204 2.506 50 0 in-vitro AFAARN O=C1CCCC[C@H]1Nc1ccccc1 96425 169372006 /nfs/dbraw/zinc/37/20/06/169372006.db2.gz AWMZFBYYIATTOW-LLVKDONJSA-N 0 0 189.258 2.610 50 0 in-vitro AFAARN O=C1CCCC[C@H]1[C@H]1CCCCC1=O 12341656 169372020 /nfs/dbraw/zinc/37/20/20/169372020.db2.gz YFUSQWHVEGGTDW-AOOOYVTPSA-N 0 0 194.274 2.505 50 0 AFAARN O=C1CCCSc2ccccc21 399041 169372070 /nfs/dbraw/zinc/37/20/70/169372070.db2.gz WKSQUBWTMSEHDF-UHFFFAOYSA-N 0 0 178.256 2.755 50 0 AFAARN O=C1CCCC[C@H]1[C@@H]1CCCCC1=O 492495 169372087 /nfs/dbraw/zinc/37/20/87/169372087.db2.gz YFUSQWHVEGGTDW-UWVGGRQHSA-N 0 0 194.274 2.505 50 0 AFAARN O=C1CCCOc2cc(Cl)ccc21 5770905 169372165 /nfs/dbraw/zinc/37/21/65/169372165.db2.gz GBEJJWHKEWTRSO-UHFFFAOYSA-N 0 0 196.633 2.695 50 0 in-vitro AFAARN O=C1CCCc2c1[nH]c1ccccc21 81096 169372349 /nfs/dbraw/zinc/37/23/49/169372349.db2.gz PDZIFGIQUYFQGK-UHFFFAOYSA-N 0 0 185.226 2.687 50 0 biogenic AFAARN O=C1CCC[C@@H]2CCCC[C@H]12 1694765 169372351 /nfs/dbraw/zinc/37/23/51/169372351.db2.gz AFEFRXAPJRCTOW-IUCAKERBSA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN O=C1CCC[C@@H]1c1ccc(F)cc1 60710779 169372432 /nfs/dbraw/zinc/37/24/32/169372432.db2.gz AEIUHWKAYIZWQW-SNVBAGLBSA-N 0 0 178.206 2.662 50 0 in-vitro AFAARN O=C1CCC[C@@H]2CCCC[C@@H]12 1694763 169372495 /nfs/dbraw/zinc/37/24/95/169372495.db2.gz AFEFRXAPJRCTOW-DTWKUNHWSA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN O=C1CCC[C@H]2CCCC[C@@H]12 1694764 169372542 /nfs/dbraw/zinc/37/25/42/169372542.db2.gz AFEFRXAPJRCTOW-RKDXNWHRSA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN O=C1CCCc2cccc(Cl)c21 12649386 169372546 /nfs/dbraw/zinc/37/25/46/169372546.db2.gz VUPGQWJGLPAGMZ-UHFFFAOYSA-N 0 0 180.634 2.859 50 0 in-vitro AFAARN O=C1CCCc2c(Cl)cc(F)cc21 104506188 169372594 /nfs/dbraw/zinc/37/25/94/169372594.db2.gz WHLBPEHNNPKLEE-UHFFFAOYSA-N 0 0 198.624 2.998 50 0 AFAARN O=C1CCC[C@H]1Cc1ccccc1 3124981 169372612 /nfs/dbraw/zinc/37/26/12/169372612.db2.gz TVKMRMXVNWHKTF-NSHDSACASA-N 0 0 174.243 2.598 50 0 in-vitro AFAARN O=C1CCCc2cc(Cl)ccc21 21992750 169372684 /nfs/dbraw/zinc/37/26/84/169372684.db2.gz WQKHERPPDYPMNX-UHFFFAOYSA-N 0 0 180.634 2.859 50 0 in-vitro AFAARN O=C1CCCc2c(Cl)cccc21 16083123 169372710 /nfs/dbraw/zinc/37/27/10/169372710.db2.gz KCJYJBGXUCXUPC-UHFFFAOYSA-N 0 0 180.634 2.859 50 0 AFAARN O=C1CCC[C@H]1C1CCCC1 2037527 169372728 /nfs/dbraw/zinc/37/27/28/169372728.db2.gz CWZGKTMWPFTJCS-VIFPVBQESA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN O=C1CCC[C@H](c2ccccc2)C1 5029362 169372776 /nfs/dbraw/zinc/37/27/76/169372776.db2.gz CJAUDSQXFVZPTO-NSHDSACASA-N 0 0 174.243 2.913 50 0 in-vitro AFAARN O=C1CCCc2[nH]c3ccccc3c21 519622 169372794 /nfs/dbraw/zinc/37/27/94/169372794.db2.gz DSXKDTZEIWTHRO-UHFFFAOYSA-N 0 0 185.226 2.687 50 0 biogenic,in-vitro AFAARN O=C1CCC[C@H]1c1ccc(F)cc1 60710772 169372798 /nfs/dbraw/zinc/37/27/98/169372798.db2.gz AEIUHWKAYIZWQW-JTQLQIEISA-N 0 0 178.206 2.662 50 0 in-vitro AFAARN O=C1CCC[C@H]1CCc1ccccc1 34179974 169372827 /nfs/dbraw/zinc/37/28/27/169372827.db2.gz KWUMHBBOKACBJV-LBPRGKRZSA-N 0 0 188.270 2.988 50 0 in-vitro AFAARN O=C1CCCc2ccc(Cl)cc2N1 39403211 169372849 /nfs/dbraw/zinc/37/28/49/169372849.db2.gz WBOBRBGDMGOUHI-UHFFFAOYSA-N 0 0 195.649 2.615 50 0 AFAARN O=C1CCC[C@H]1c1ccccc1 5120839 169372883 /nfs/dbraw/zinc/37/28/83/169372883.db2.gz NPELEPAOYMNNRW-JTQLQIEISA-N 0 0 160.216 2.523 50 0 in-vitro AFAARN O=C1CCC[C@@H]1c1ccccc1 1560275 169372900 /nfs/dbraw/zinc/37/29/00/169372900.db2.gz NPELEPAOYMNNRW-SNVBAGLBSA-N 0 0 160.216 2.523 50 0 in-vitro AFAARN O=C1CCCc2cc(Cl)ccc2N1 39403210 169372952 /nfs/dbraw/zinc/37/29/52/169372952.db2.gz WXZRWXDXKODMJY-UHFFFAOYSA-N 0 0 195.649 2.615 50 0 in-vitro AFAARN O=C1CCCc2ccc(Cl)cc21 4897401 169373067 /nfs/dbraw/zinc/37/30/67/169373067.db2.gz IIMAYXKDBHTQHC-UHFFFAOYSA-N 0 0 180.634 2.859 50 0 in-vitro AFAARN O=C1CCC[C@H](Cc2ccccc2)C1 32158596 169373069 /nfs/dbraw/zinc/37/30/69/169373069.db2.gz HAGFSCDMVBLDET-GFCCVEGCSA-N 0 0 188.270 2.988 50 0 in-vitro AFAARN O=C1CCCc2c(Cl)cccc2N1 95348182 169373104 /nfs/dbraw/zinc/37/31/04/169373104.db2.gz CBEHRHQVRQXLOM-UHFFFAOYSA-N 0 0 195.649 2.615 50 0 in-vitro AFAARN O=C1CCC[C@H]2CCCC[C@H]12 1694766 169373142 /nfs/dbraw/zinc/37/31/42/169373142.db2.gz AFEFRXAPJRCTOW-BDAKNGLRSA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN O=C1CCOc2ccc3ccccc3c21 367422 169374822 /nfs/dbraw/zinc/37/48/22/169374822.db2.gz ZWRLQFJGZTUXDD-UHFFFAOYSA-N 0 0 198.221 2.805 50 0 AFAARN O=C1CCNc2cc3ccccc3cc21 51426 169374885 /nfs/dbraw/zinc/37/48/85/169374885.db2.gz AIBRSQPCCIXKIF-UHFFFAOYSA-N 0 0 197.237 2.838 50 0 in-vitro AFAARN O=C1CCOc2c1ccc1ccccc21 36928520 169374943 /nfs/dbraw/zinc/37/49/43/169374943.db2.gz LKNFBMHMKILLLN-UHFFFAOYSA-N 0 0 198.221 2.805 50 0 AFAARN O=C1CC[C@@H](Cc2ccccc2)C1 34288511 169375409 /nfs/dbraw/zinc/37/54/09/169375409.db2.gz NCQWDCHWURQUQD-NSHDSACASA-N 0 0 174.243 2.598 50 0 in-vitro AFAARN O=C1CC[C@H](C2CCCC2)C1 2566586 169375421 /nfs/dbraw/zinc/37/54/21/169375421.db2.gz KCQKDYIMZAIYIP-VIFPVBQESA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN O=C1CC[C@@H]2CCCC[C@@H]2C1 1565312 169375579 /nfs/dbraw/zinc/37/55/79/169375579.db2.gz LGVJRKCQQHOWAU-DTWKUNHWSA-N 0 0 152.237 2.546 50 0 AFAARN O=C1CC[C@@H](c2ccc(F)cc2)C1 32007080 169375771 /nfs/dbraw/zinc/37/57/71/169375771.db2.gz UKFKGEOPZKWZEU-SECBINFHSA-N 0 0 178.206 2.662 50 0 in-vitro AFAARN O=C1CC[C@@H](c2ccccc2)C1 32005926 169375796 /nfs/dbraw/zinc/37/57/96/169375796.db2.gz MFBXYJLOYZMFIN-SNVBAGLBSA-N 0 0 160.216 2.523 50 0 in-vitro AFAARN O=C1CC[C@@]23C=C[C@@]2(CCCC3)C1 45027834 169375913 /nfs/dbraw/zinc/37/59/13/169375913.db2.gz GVILNHLIQFSFQT-RYUDHWBXSA-N 0 0 176.259 2.856 50 0 AFAARN O=C1CC[C@@H]2CCCC[C@H]2C1 1695178 169375955 /nfs/dbraw/zinc/37/59/55/169375955.db2.gz LGVJRKCQQHOWAU-IUCAKERBSA-N 0 0 152.237 2.546 50 0 AFAARN O=C1CC[C@H](Cc2ccccc2)C1 34288512 169376019 /nfs/dbraw/zinc/37/60/19/169376019.db2.gz NCQWDCHWURQUQD-LLVKDONJSA-N 0 0 174.243 2.598 50 0 in-vitro AFAARN O=C1CC[C@]23C=C[C@]2(CCCC3)C1 45027835 169376140 /nfs/dbraw/zinc/37/61/40/169376140.db2.gz GVILNHLIQFSFQT-VXGBXAGGSA-N 0 0 176.259 2.856 50 0 AFAARN O=C1CC[C@H]2CCCC[C@H]2C1 4280883 169376196 /nfs/dbraw/zinc/37/61/96/169376196.db2.gz LGVJRKCQQHOWAU-BDAKNGLRSA-N 0 0 152.237 2.546 50 0 AFAARN O=C1CCc2c1ccc(Cl)c2F 95828681 169376279 /nfs/dbraw/zinc/37/62/79/169376279.db2.gz VRURYMJQFZRENG-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 AFAARN O=C1CC[C@H](c2ccccc2)C1 32005928 169376318 /nfs/dbraw/zinc/37/63/18/169376318.db2.gz MFBXYJLOYZMFIN-JTQLQIEISA-N 0 0 160.216 2.523 50 0 in-vitro AFAARN O=C1CCc2c(F)ccc(Cl)c21 86032154 169376377 /nfs/dbraw/zinc/37/63/77/169376377.db2.gz GUEOMVXXEGFXGV-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 AFAARN O=C1CC[C@H](c2ccc(F)cc2)C1 32007081 169376394 /nfs/dbraw/zinc/37/63/94/169376394.db2.gz UKFKGEOPZKWZEU-VIFPVBQESA-N 0 0 178.206 2.662 50 0 in-vitro AFAARN O=C1CC[C@H]2CCCC[C@@H]2C1 1565311 169376495 /nfs/dbraw/zinc/37/64/95/169376495.db2.gz LGVJRKCQQHOWAU-RKDXNWHRSA-N 0 0 152.237 2.546 50 0 AFAARN O=C1CCc2c(F)cc(Cl)cc21 34599477 169376599 /nfs/dbraw/zinc/37/65/99/169376599.db2.gz JVRRTZQZQGXYPJ-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 AFAARN O=C1CCc2c(Cl)cc(F)cc21 39952306 169376707 /nfs/dbraw/zinc/37/67/07/169376707.db2.gz PADRGRWYNJBMQI-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 in-vitro AFAARN O=C1CCc2c(ccc3ccccc23)O1 27374 169376738 /nfs/dbraw/zinc/37/67/38/169376738.db2.gz ISFPDBUKMJDAJH-UHFFFAOYSA-N 0 0 198.221 2.691 50 0 in-vitro AFAARN O=C1CCc2c1ccc1ccccc21 38392086 169376840 /nfs/dbraw/zinc/37/68/40/169376840.db2.gz PMMZKEMRDBTRNX-UHFFFAOYSA-N 0 0 182.222 2.969 50 0 AFAARN O=C1CCc2cccc3cccc(c23)N1 1757793 169376922 /nfs/dbraw/zinc/37/69/22/169376922.db2.gz LEKVQZIPZIJLRJ-UHFFFAOYSA-N 0 0 197.237 2.725 50 0 AFAARN O=C1CCc2ccc3ccccc3c21 1678799 169376984 /nfs/dbraw/zinc/37/69/84/169376984.db2.gz KQBXYYMELBQTFL-UHFFFAOYSA-N 0 0 182.222 2.969 50 0 in-vitro AFAARN O=C1CCc2sc(Cl)cc21 34539906 169377023 /nfs/dbraw/zinc/37/70/23/169377023.db2.gz UAGPCGAVANHCNG-UHFFFAOYSA-N 0 0 172.636 2.530 50 0 in-vitro AFAARN O=C1CCc2ccc3c(c21)CCCC3 32299569 169377243 /nfs/dbraw/zinc/37/72/43/169377243.db2.gz NYBCPEOJFAJPLJ-UHFFFAOYSA-N 0 0 186.254 2.694 50 0 in-vitro AFAARN O=C1CCc2cc(Cl)cc(F)c21 95933229 169377292 /nfs/dbraw/zinc/37/72/92/169377292.db2.gz VWQZAWNCAKLCAC-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 AFAARN O=C1CCc2cc(F)c(Cl)cc21 54965488 169377407 /nfs/dbraw/zinc/37/74/07/169377407.db2.gz KSPREBGZJITQJG-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 AFAARN O=C1CCc2cc(Cl)ccc2S1 4245146 169377488 /nfs/dbraw/zinc/37/74/88/169377488.db2.gz RMOUVKMGCKTCSP-UHFFFAOYSA-N 0 0 198.674 2.905 50 0 AFAARN O=C1CCc2cc(Cl)c(F)cc21 95761759 169377531 /nfs/dbraw/zinc/37/75/31/169377531.db2.gz JCNGXSRBMDBMDW-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 AFAARN O=C1CCc2cccc3cccc1c23 1041986 169377824 /nfs/dbraw/zinc/37/78/24/169377824.db2.gz NUCARPFILXBGFK-UHFFFAOYSA-N 0 0 182.222 2.969 50 0 AFAARN O=C1CCc2ccc(F)c(Cl)c21 143915543 169377831 /nfs/dbraw/zinc/37/78/31/169377831.db2.gz STNPXHSEDNMJFC-UHFFFAOYSA-N 0 0 184.597 2.608 50 0 AFAARN O=C1C[C@@H]2CCCCC[C@@H]2C1 39244495 169381181 /nfs/dbraw/zinc/38/11/81/169381181.db2.gz JUCWGQDAFCFNEP-DTORHVGOSA-N 0 0 152.237 2.546 50 0 AFAARN O=C1C[C@@H]2CCCCC[C@H]2C1 39244496 169381234 /nfs/dbraw/zinc/38/12/34/169381234.db2.gz JUCWGQDAFCFNEP-IUCAKERBSA-N 0 0 152.237 2.546 50 0 AFAARN O=C1C[C@@H]2CCCc3cccc1c32 5771072 169381469 /nfs/dbraw/zinc/38/14/69/169381469.db2.gz VJGRLMALXXVDDV-VIFPVBQESA-N 0 0 172.227 2.693 50 0 in-vitro AFAARN O=C1C[C@@H]2C[C@H](C1)c1ccccc12 39286871 169381505 /nfs/dbraw/zinc/38/15/05/169381505.db2.gz KEACXSSYYTXFJR-DTORHVGOSA-N 0 0 172.227 2.620 50 0 AFAARN O=C1C[C@H]2CCCCC[C@@H](C1)C2 43214796 169382992 /nfs/dbraw/zinc/38/29/92/169382992.db2.gz MKWKLEAIFLWBEU-AOOOYVTPSA-N 0 0 166.264 2.936 50 0 AFAARN O=C1C[C@H]2CCCc3cccc1c32 5771076 169383379 /nfs/dbraw/zinc/38/33/79/169383379.db2.gz VJGRLMALXXVDDV-SECBINFHSA-N 0 0 172.227 2.693 50 0 in-vitro AFAARN O=C1C[C@H]2CCCCC[C@@H]2C1 39244497 169383448 /nfs/dbraw/zinc/38/34/48/169383448.db2.gz JUCWGQDAFCFNEP-RKDXNWHRSA-N 0 0 152.237 2.546 50 0 AFAARN O=C1Cc2cccc3cccc1c23 1036713 169383657 /nfs/dbraw/zinc/38/36/57/169383657.db2.gz JBXIOAKUBCTDES-UHFFFAOYSA-N 0 0 168.195 2.579 50 0 in-vitro AFAARN O=C1OCc2ccc3ccccc3c21 4825605 169392215 /nfs/dbraw/zinc/39/22/15/169392215.db2.gz ARSOXHMEZHBPOS-UHFFFAOYSA-N 0 0 184.194 2.510 50 0 AFAARN O=C1OCc2cc3ccccc3cc21 393488 169392224 /nfs/dbraw/zinc/39/22/24/169392224.db2.gz YNRHFBSESVPHEW-UHFFFAOYSA-N 0 0 184.194 2.510 50 0 AFAARN O=C1OCc2cccc3cccc1c23 247810 169392269 /nfs/dbraw/zinc/39/22/69/169392269.db2.gz UKOVZLWSUZKTRL-UHFFFAOYSA-N 0 0 184.194 2.510 50 0 AFAARN O=C1O[C@H]2CCCC[C@@H]2C2=C1CCC2 4822826 169392457 /nfs/dbraw/zinc/39/24/57/169392457.db2.gz HOBMHZLNVJLLAO-KOLCDFICSA-N 0 0 192.258 2.583 50 0 AFAARN O=C1O[C@H]2CCCC[C@H]2C2=C1CCC2 4822807 169392479 /nfs/dbraw/zinc/39/24/79/169392479.db2.gz HOBMHZLNVJLLAO-ONGXEEELSA-N 0 0 192.258 2.583 50 0 AFAARN O=C1c2ccccc2-c2ccccc21 968253 169393402 /nfs/dbraw/zinc/39/34/02/169393402.db2.gz YLQWCDOCJODRMT-UHFFFAOYSA-N 0 0 180.206 2.898 50 0 in-vitro AFAARN O=C1c2ccccc2-c2ccc(O)cc21 404426 169393584 /nfs/dbraw/zinc/39/35/84/169393584.db2.gz GXUBPHMYNSICJC-UHFFFAOYSA-N 0 0 196.205 2.604 50 0 in-vitro AFAARN O=C1c2ccccc2-c2c(O)cccc21 897199 169393798 /nfs/dbraw/zinc/39/37/98/169393798.db2.gz OZLKIIAMQWXVKQ-UHFFFAOYSA-N 0 0 196.205 2.604 50 0 in-vitro AFAARN O=C1[C@H]2CCC[C@H]2[C@H]2C=CCC[C@@H]12 71786290 169393812 /nfs/dbraw/zinc/39/38/12/169393812.db2.gz TXSCAPCUAHTOEO-YTWAJWBKSA-N 0 0 176.259 2.568 50 0 AFAARN O=C1c2ccccc2-c2cscc21 1734691 169393828 /nfs/dbraw/zinc/39/38/28/169393828.db2.gz PRQSSPXKMOIQST-UHFFFAOYSA-N 0 0 186.235 2.960 50 0 in-vitro AFAARN O=C1c2ccccc2Cc2ccccc21 1017610 169394108 /nfs/dbraw/zinc/39/41/08/169394108.db2.gz RJGDLRCDCYRQOQ-UHFFFAOYSA-N 0 0 194.233 2.822 50 0 in-vivo AFAARN O=CN(c1ccccc1)c1ccccc1 154639 169397905 /nfs/dbraw/zinc/39/79/05/169397905.db2.gz DCNUQRBLZWSGAV-UHFFFAOYSA-N 0 0 197.237 2.981 50 0 AFAARN O=CNc1cc(Cl)ccc1Cl 1681282 169399250 /nfs/dbraw/zinc/39/92/50/169399250.db2.gz JTBVPDCDRKNIFU-UHFFFAOYSA-N 0 0 190.029 2.562 50 0 AFAARN O=CNc1cccc(Cl)c1Cl 396339 169399411 /nfs/dbraw/zinc/39/94/11/169399411.db2.gz JELQAEOCHXJTJM-UHFFFAOYSA-N 0 0 190.029 2.562 50 0 AFAARN O=CNc1ccccc1-c1ccccc1 400148 169399516 /nfs/dbraw/zinc/39/95/16/169399516.db2.gz RRZDVIMOCJVZLI-UHFFFAOYSA-N 0 0 197.237 2.922 50 0 AFAARN O=CNc1ccc(Cl)c(Cl)c1 395009 169399587 /nfs/dbraw/zinc/39/95/87/169399587.db2.gz WTKFBCXCSGVNOE-UHFFFAOYSA-N 0 0 190.029 2.562 50 0 AFAARN O=Cc1[nH]c2ccccc2c1Cl 269794 169401456 /nfs/dbraw/zinc/40/14/56/169401456.db2.gz IHPBJLYJOIUBDY-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 in-vitro AFAARN O=Cc1c[nH]c2cccc(Cl)c12 2563728 169402032 /nfs/dbraw/zinc/40/20/32/169402032.db2.gz MSYJFNQAVTYKOP-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 in-vitro AFAARN O=Cc1cc(-c2ccccc2)ccc1O 16947652 169402033 /nfs/dbraw/zinc/40/20/33/169402033.db2.gz NAUBSKHQFFCEMQ-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 in-vitro AFAARN O=Cc1c(Cl)ccc(Cl)c1F 38529754 169402134 /nfs/dbraw/zinc/40/21/34/169402134.db2.gz ZYBCMWVCTUCCQP-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN O=Cc1c(F)cccc1C(F)(F)F 4264774 169402344 /nfs/dbraw/zinc/40/23/44/169402344.db2.gz FAKUGVHRTLCKHB-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN O=Cc1c[nH]c2c(Cl)cccc12 12375035 169402564 /nfs/dbraw/zinc/40/25/64/169402564.db2.gz NHJNOJSRXQVQRT-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 in-vitro AFAARN O=Cc1cc(Cl)cc2cccnc12 68590161 169402928 /nfs/dbraw/zinc/40/29/28/169402928.db2.gz ZSFSBYVHCVFWQD-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN O=Cc1cc(F)c(F)c2ccoc12 82395549 169403058 /nfs/dbraw/zinc/40/30/58/169403058.db2.gz MMMVTAXDPBZWAM-UHFFFAOYSA-N 0 0 182.125 2.524 50 0 AFAARN O=Cc1cc(F)c(Cl)c(Cl)c1 36532748 169403180 /nfs/dbraw/zinc/40/31/80/169403180.db2.gz BTJOKRSEWSGLSI-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 AFAARN O=Cc1cc(Cl)sc1Cl 165197 169403680 /nfs/dbraw/zinc/40/36/80/169403680.db2.gz PTHQASYUHZFSKR-UHFFFAOYSA-N 0 0 181.043 2.867 50 0 in-vitro AFAARN O=Cc1cc(F)cc(Cl)c1Cl 263623748 169403818 /nfs/dbraw/zinc/40/38/18/169403818.db2.gz KKBUXFKZAJQORK-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 AFAARN O=Cc1cc2cc(Cl)ccc2[nH]1 16941628 169403893 /nfs/dbraw/zinc/40/38/93/169403893.db2.gz ZFWBIHAXMSSQOO-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 in-vitro AFAARN O=Cc1cc2ccccc2s1 158704 169403941 /nfs/dbraw/zinc/40/39/41/169403941.db2.gz NXSVNPSWARVMAY-UHFFFAOYSA-N 0 0 162.213 2.714 50 0 in-vitro AFAARN O=Cc1ccc(-c2ccccc2)nc1 3884527 169403998 /nfs/dbraw/zinc/40/39/98/169403998.db2.gz HWDMDOSKSDLXEH-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN O=Cc1ccc(-c2ccco2)s1 12370356 169404071 /nfs/dbraw/zinc/40/40/71/169404071.db2.gz IXUVFAGSDDBEKJ-UHFFFAOYSA-N 0 0 178.212 2.821 50 0 in-vitro AFAARN O=Cc1ccc(-c2cccnc2)s1 12370796 169404146 /nfs/dbraw/zinc/40/41/46/169404146.db2.gz DIQWXENHCURRML-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN O=Cc1cc2ccccc2nc1Cl 61503 169404199 /nfs/dbraw/zinc/40/41/99/169404199.db2.gz SDKQWXCBSNMYBN-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN O=Cc1ccc(-c2ccncc2)s1 12370803 169404221 /nfs/dbraw/zinc/40/42/21/169404221.db2.gz SZPFXOQATCPCET-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN O=Cc1ccc(-c2cccs2)o1 4312907 169404250 /nfs/dbraw/zinc/40/42/50/169404250.db2.gz GFBGORCZLXISGL-UHFFFAOYSA-N 0 0 178.212 2.821 50 0 in-vitro AFAARN O=Cc1ccc(-c2nccs2)cc1 4253641 169404281 /nfs/dbraw/zinc/40/42/81/169404281.db2.gz LQLBILPEELCFQI-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN O=Cc1cc2nc(Cl)ccc2s1 306654654 169404339 /nfs/dbraw/zinc/40/43/39/169404339.db2.gz JYFYROGKTGLPQQ-UHFFFAOYSA-N 0 0 197.646 2.762 50 0 AFAARN O=Cc1ccc(-c2ccccc2)o1 2575777 169404351 /nfs/dbraw/zinc/40/43/51/169404351.db2.gz BMJHNNPEPBZULA-UHFFFAOYSA-N 0 0 172.183 2.759 50 0 in-vitro AFAARN O=Cc1cc2nccc(Cl)c2s1 71788815 169404425 /nfs/dbraw/zinc/40/44/25/169404425.db2.gz GCOQDKNKQAPKGU-UHFFFAOYSA-N 0 0 197.646 2.762 50 0 in-vitro AFAARN O=Cc1ccc2ncccc2c1Cl 64034231 169404658 /nfs/dbraw/zinc/40/46/58/169404658.db2.gz YGJBHHLOSCPCTK-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN O=Cc1ccc2cc(Cl)ccc2n1 1526660 169404907 /nfs/dbraw/zinc/40/49/07/169404907.db2.gz MDISQESZDBPYRY-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN O=Cc1ccc2nccc(Cl)c2c1 71261348 169405039 /nfs/dbraw/zinc/40/50/39/169405039.db2.gz INLPDPKYJXJJMT-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN O=Cc1ccc2c(Cl)nccc2c1 95616326 169405087 /nfs/dbraw/zinc/40/50/87/169405087.db2.gz UGSADBAYHQRKOC-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN O=Cc1ccc(Oc2cccnc2)cc1 12374835 169405089 /nfs/dbraw/zinc/40/50/89/169405089.db2.gz VNZCKMVWWJJZIL-UHFFFAOYSA-N 0 0 199.209 2.686 50 0 in-vitro AFAARN O=Cc1ccc2ccccc2c1F 21987191 169405272 /nfs/dbraw/zinc/40/52/72/169405272.db2.gz YPWUQMKWNNQMDX-UHFFFAOYSA-N 0 0 174.174 2.791 50 0 AFAARN O=Cc1ccc(F)c(C(F)(F)F)c1 4264794 169405349 /nfs/dbraw/zinc/40/53/49/169405349.db2.gz BIUDHHGROGJSHN-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN O=Cc1ccc(F)cc1C(F)(F)F 4262424 169405419 /nfs/dbraw/zinc/40/54/19/169405419.db2.gz NONOHEMDNFTKCZ-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN O=Cc1ccc(F)c2ccccc12 2581179 169405458 /nfs/dbraw/zinc/40/54/58/169405458.db2.gz LZUCGZVKZDBILP-UHFFFAOYSA-N 0 0 174.174 2.791 50 0 in-vitro AFAARN O=Cc1cccc(-c2ccccc2)n1 34079473 169405522 /nfs/dbraw/zinc/40/55/22/169405522.db2.gz PVZMGWZOXQPFLS-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN O=Cc1cccc(-c2ccncc2)c1 2583840 169405614 /nfs/dbraw/zinc/40/56/14/169405614.db2.gz ANVUAAJNQXEBNM-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN O=Cc1ccnc2c(Cl)cccc12 1526884 169406009 /nfs/dbraw/zinc/40/60/09/169406009.db2.gz IFKQRGWKODOCAS-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN O=Cc1ccn(C2CCCCC2)c1 20154841 169406081 /nfs/dbraw/zinc/40/60/81/169406081.db2.gz HXPPVRJYJMNGAW-UHFFFAOYSA-N 0 0 177.247 2.806 50 0 AFAARN O=Cc1cnc(-c2ccsc2)s1 40996416 169406134 /nfs/dbraw/zinc/40/61/34/169406134.db2.gz IEHYLIZDMBMNBB-UHFFFAOYSA-N 0 0 195.268 2.684 50 0 in-vitro AFAARN O=Cc1cnc(C2CCCC2)s1 40996388 169406362 /nfs/dbraw/zinc/40/63/62/169406362.db2.gz IKNSFYFKOLMWQZ-UHFFFAOYSA-N 0 0 181.260 2.613 50 0 in-vitro AFAARN O=Cc1oc2ccccc2c1Cl 5948692 169407829 /nfs/dbraw/zinc/40/78/29/169407829.db2.gz LCUJMIJZIBBAAX-UHFFFAOYSA-N 0 0 180.590 2.899 50 0 in-vitro AFAARN O=Cc1ncc(-c2ccccc2)s1 45206020 169408229 /nfs/dbraw/zinc/40/82/29/169408229.db2.gz KOEXIFWBDMYROV-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN O=N/C(=C1/C=CC=CN1)c1ccccc1 4529407 169408725 /nfs/dbraw/zinc/40/87/25/169408725.db2.gz WBSIGZZXFQOEJK-QXMHVHEDSA-N 0 0 198.225 2.795 50 0 AFAARN O=[N+]([O-])/C=C\c1cccc(Cl)c1 33363520 169412572 /nfs/dbraw/zinc/41/25/72/169412572.db2.gz GXQRAWTWDNHGBS-PLNGDYQASA-N 0 0 183.594 2.587 50 0 AFAARN OC(c1ccccc1)(C1CC1)C1CC1 2162267 169421862 /nfs/dbraw/zinc/42/18/62/169421862.db2.gz FOGMKFIZSXPVNT-UHFFFAOYSA-N 0 0 188.270 2.694 50 0 AFAARN OC1CC(c2ccccc2Cl)C1 37461712 169422507 /nfs/dbraw/zinc/42/25/07/169422507.db2.gz AOYXOTUEOXFQIV-UHFFFAOYSA-N 0 0 182.650 2.578 50 0 in-vitro AFAARN OCC(c1ccccc1)c1ccccc1 1679976 169423208 /nfs/dbraw/zinc/42/32/08/169423208.db2.gz NYLOEXLAXYHOHH-UHFFFAOYSA-N 0 0 198.265 2.811 50 0 in-vitro AFAARN OCC1C23CCCCC12CCCC3 45027868 169423931 /nfs/dbraw/zinc/42/39/31/169423931.db2.gz ZXXPLAXYLVBOSN-UHFFFAOYSA-N 0 0 180.291 2.729 50 0 AFAARN OCC1CCC(c2ccccc2)CC1 3208327 169423997 /nfs/dbraw/zinc/42/39/97/169423997.db2.gz SRPDEHMURXAMGW-UHFFFAOYSA-N 0 0 190.286 2.953 50 0 in-vitro AFAARN OCCCCCCc1ccccc1 2560471 169424858 /nfs/dbraw/zinc/42/48/58/169424858.db2.gz FDXBUMXUJRZANT-UHFFFAOYSA-N 0 0 178.275 2.782 50 0 in-vitro AFAARN OCCc1cc(Cl)ccc1Cl 2525483 169429617 /nfs/dbraw/zinc/42/96/17/169429617.db2.gz CQAXYYQCCIYTEN-UHFFFAOYSA-N 0 0 191.057 2.528 50 0 in-vitro AFAARN OCCc1c(Cl)cccc1Cl 2570138 169429811 /nfs/dbraw/zinc/42/98/11/169429811.db2.gz ZBQPKQUIKJDGIX-UHFFFAOYSA-N 0 0 191.057 2.528 50 0 in-vitro AFAARN OCCc1ccc(-c2ccccc2)cc1 33947488 169429966 /nfs/dbraw/zinc/42/99/66/169429966.db2.gz CLGLKAAXNFFWON-UHFFFAOYSA-N 0 0 198.265 2.888 50 0 AFAARN OCCc1ccc(Cl)c(Cl)c1 1685926 169430473 /nfs/dbraw/zinc/43/04/73/169430473.db2.gz GITOMJDYNUMCOV-UHFFFAOYSA-N 0 0 191.057 2.528 50 0 in-vitro AFAARN OC[C@@H](c1ccccc1)C1CCCC1 2162285 169431703 /nfs/dbraw/zinc/43/17/03/169431703.db2.gz GCBMHDXHSUFNDP-ZDUSSCGKSA-N 0 0 190.286 2.953 50 0 in-vitro AFAARN OCc1c(Cl)ccc(Cl)c1F 38529767 169437665 /nfs/dbraw/zinc/43/76/65/169437665.db2.gz VGTKYVUXLJVEPF-UHFFFAOYSA-N 0 0 195.020 2.625 50 0 AFAARN OCc1c[nH]c2c1ccc1ccccc12 262461 169437696 /nfs/dbraw/zinc/43/76/96/169437696.db2.gz AODUJFMIVNKJEO-UHFFFAOYSA-N 0 0 197.237 2.813 50 0 AFAARN OCc1cccc(-c2cccs2)c1 5177692 169438510 /nfs/dbraw/zinc/43/85/10/169438510.db2.gz SATFADRDDGOLJP-UHFFFAOYSA-N 0 0 190.267 2.907 50 0 in-vitro AFAARN OCc1cccc(-c2ccsc2)c1 4277414 169439022 /nfs/dbraw/zinc/43/90/22/169439022.db2.gz VSWBZMMHNMDWJL-UHFFFAOYSA-N 0 0 190.267 2.907 50 0 in-vitro AFAARN OCc1ccccc1-c1ccccc1 1037177 169439972 /nfs/dbraw/zinc/43/99/72/169439972.db2.gz VKTQADPEPIVMHK-UHFFFAOYSA-N 0 0 184.238 2.846 50 0 in-vitro AFAARN O[C@@H]1C=C(c2ccc(Cl)cc2)CC1 83548662 169442987 /nfs/dbraw/zinc/44/29/87/169442987.db2.gz REKSRCNQORYVMW-NSHDSACASA-N 0 0 194.661 2.878 50 0 in-vitro AFAARN O[C@@H]1C=C[C@]23C=CC=C[C@]12CCCC3 43762215 169443201 /nfs/dbraw/zinc/44/32/01/169443201.db2.gz MBHPMBWAFUVWFM-UPJWGTAASA-N 0 0 188.270 2.590 50 0 AFAARN O[C@@H]1C=C(c2ccccc2)CCC1 33505979 169443215 /nfs/dbraw/zinc/44/32/15/169443215.db2.gz ATRDVZTVELRNIP-LBPRGKRZSA-N 0 0 174.243 2.615 50 0 AFAARN O[C@@H]1CCCC[C@H]1c1cccs1 4779410 169443664 /nfs/dbraw/zinc/44/36/64/169443664.db2.gz QDCBNZGPGVRJIS-RKDXNWHRSA-N 0 0 182.288 2.767 50 0 AFAARN O[C@@H]1CCCC[C@@H]1c1cccs1 4779411 169443965 /nfs/dbraw/zinc/44/39/65/169443965.db2.gz QDCBNZGPGVRJIS-DTWKUNHWSA-N 0 0 182.288 2.767 50 0 AFAARN O[C@@H]1CCCC[C@@H]1c1ccccc1 1577063 169444243 /nfs/dbraw/zinc/44/42/43/169444243.db2.gz AAIBYZBZXNWTPP-VXGBXAGGSA-N 0 0 176.259 2.705 50 0 in-vitro AFAARN O[C@@H]1CCCSc2ccccc21 347382 169444244 /nfs/dbraw/zinc/44/42/44/169444244.db2.gz KAFZCUFUJCWFTO-SECBINFHSA-N 0 0 180.272 2.606 50 0 in-vitro AFAARN O[C@@H]1CCCC[C@H]1c1ccccc1 1577064 169444484 /nfs/dbraw/zinc/44/44/84/169444484.db2.gz AAIBYZBZXNWTPP-NWDGAFQWSA-N 0 0 176.259 2.705 50 0 in-vitro AFAARN O[C@@H]1CCC[C@@H]1c1cccc(Cl)c1 53751874 169444562 /nfs/dbraw/zinc/44/45/62/169444562.db2.gz XBJWMSMUZCFGKY-GHMZBOCLSA-N 0 0 196.677 2.968 50 0 in-vitro AFAARN O[C@@H]1CCC[C@@H]1c1ccccc1Cl 53751832 169444610 /nfs/dbraw/zinc/44/46/10/169444610.db2.gz HSRWXLKBFCBATF-MWLCHTKSSA-N 0 0 196.677 2.968 50 0 AFAARN O[C@@H]1CCCc2ccc(Cl)cc21 19727015 169445671 /nfs/dbraw/zinc/44/56/71/169445671.db2.gz IPHXZGPPFVUBEW-SNVBAGLBSA-N 0 0 182.650 2.710 50 0 in-vitro AFAARN O[C@@H]1CC[C@]23CCCC[C@]2(CC3)C1 101036661 169445738 /nfs/dbraw/zinc/44/57/38/169445738.db2.gz GKVCHKMWBWGAAV-WOPDTQHZSA-N 0 0 180.291 2.872 50 0 AFAARN O[C@@H]1CC[C@@]23CCCC[C@@]2(CC3)C1 247850061 169445742 /nfs/dbraw/zinc/44/57/42/169445742.db2.gz GKVCHKMWBWGAAV-IJLUTSLNSA-N 0 0 180.291 2.872 50 0 AFAARN O[C@H](CC(F)(F)F)c1ccccc1 34426367 169448531 /nfs/dbraw/zinc/44/85/31/169448531.db2.gz FGQDXXGWOGKGBU-MRVPVSSYSA-N 0 0 190.164 2.672 50 0 in-vitro AFAARN O[C@H](Cc1ccccc1)c1ccccc1 1230351 169448760 /nfs/dbraw/zinc/44/87/60/169448760.db2.gz GBGXVCNOKWAMIP-CQSZACIVSA-N 0 0 198.265 2.963 50 0 AFAARN O[C@H](c1ccccc1)C1CCCC1 1765741 169449299 /nfs/dbraw/zinc/44/92/99/169449299.db2.gz NHOWGKLPKLMKGL-GFCCVEGCSA-N 0 0 176.259 2.910 50 0 AFAARN O[C@H]1C=C[C@@]23C=CC=C[C@@]12CCCC3 43762212 169449526 /nfs/dbraw/zinc/44/95/26/169449526.db2.gz MBHPMBWAFUVWFM-RWMBFGLXSA-N 0 0 188.270 2.590 50 0 AFAARN O[C@H](c1ccc(Cl)cc1)C1CC1 394305 169449840 /nfs/dbraw/zinc/44/98/40/169449840.db2.gz CLKPSDBTSRWVOQ-JTQLQIEISA-N 0 0 182.650 2.783 50 0 in-vitro AFAARN O[C@H]1C[C@@H](c2cccc(Cl)c2)C1 238857015 169454670 /nfs/dbraw/zinc/45/46/70/169454670.db2.gz XRENHEYMBXIJNW-WAAGHKOSSA-N 0 0 182.650 2.578 50 0 AFAARN O[C@]1(c2ccccc2)C=CCCC1 34618206 169455655 /nfs/dbraw/zinc/45/56/55/169455655.db2.gz KFFCUSDXQXMLDO-GFCCVEGCSA-N 0 0 174.243 2.614 50 0 AFAARN Oc1ccc(-c2cccs2)nc1 44121484 169456572 /nfs/dbraw/zinc/45/65/72/169456572.db2.gz WDQKYWOHEGSEMP-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 in-vitro AFAARN O=c1cc2cccc(Cl)c2c[nH]1 67175725 169456672 /nfs/dbraw/zinc/45/66/72/169456672.db2.gz PJMPHLDRYMIZFK-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN Oc1ccc2c(Cl)nccc2c1 95628653 169457486 /nfs/dbraw/zinc/45/74/86/169457486.db2.gz CPEBBLYVDQQABZ-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN Oc1ccc2ccsc2c1 5785358 169457854 /nfs/dbraw/zinc/45/78/54/169457854.db2.gz DQUZFPKUMCZPQD-UHFFFAOYSA-N 0 0 150.202 2.607 50 0 in-vitro AFAARN Oc1ccc2cccc(F)c2c1 39291078 169458086 /nfs/dbraw/zinc/45/80/86/169458086.db2.gz BBPLRENRRYYWPO-UHFFFAOYSA-N 0 0 162.163 2.685 50 0 AFAARN Oc1ccc(SCC2CC2)cc1 38078765 169458244 /nfs/dbraw/zinc/45/82/44/169458244.db2.gz NHLMGZCDJPJOLA-UHFFFAOYSA-N 0 0 180.272 2.894 50 0 AFAARN Oc1cccc(-c2cccc(O)c2)c1 400271 169458638 /nfs/dbraw/zinc/45/86/38/169458638.db2.gz VZQSBJKDSWXLKX-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 AFAARN Oc1ccc2sccc2c1 75538795 169458681 /nfs/dbraw/zinc/45/86/81/169458681.db2.gz CCSUVDYTBGWFIB-UHFFFAOYSA-N 0 0 150.202 2.607 50 0 AFAARN Oc1ccccc1/C=C/c1ccccn1 3882218 169458911 /nfs/dbraw/zinc/45/89/11/169458911.db2.gz QXGALKDRRMKWHN-CMDGGOBGSA-N 0 0 197.237 2.958 50 0 AFAARN Oc1cccc2cnc(Cl)cc12 95628658 169459117 /nfs/dbraw/zinc/45/91/17/169459117.db2.gz BSLJLTVUTCQZLC-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN Oc1cccc2ccc(Cl)nc12 235879 169459152 /nfs/dbraw/zinc/45/91/52/169459152.db2.gz HNUFDBQIXGQAEX-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN S=c1oc2ccccc2o1 2518996 169463044 /nfs/dbraw/zinc/46/30/44/169463044.db2.gz RDEQTJHZORLIEL-UHFFFAOYSA-N 0 0 152.174 2.755 50 0 AFAARN S=c1[nH]c2cccc3c2n1CCC3 11735005 169463187 /nfs/dbraw/zinc/46/31/87/169463187.db2.gz UYIQANWTSFCHCB-UHFFFAOYSA-N 0 0 190.271 2.645 50 0 AFAARN c1cc(-c2ccc3n[nH]cc3c2)co1 2526939 169469805 /nfs/dbraw/zinc/46/98/05/169469805.db2.gz DFKQMHNYJYMOCK-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 in-vitro AFAARN c1cc(-c2ccsc2)ccn1 334309 169469817 /nfs/dbraw/zinc/46/98/17/169469817.db2.gz HVPPTNADZDAEQR-UHFFFAOYSA-N 0 0 161.229 2.810 50 0 AFAARN c1cc(-c2ccc3n[nH]cc3c2)ccn1 44830644 169469961 /nfs/dbraw/zinc/46/99/61/169469961.db2.gz CILGVAIRQUNMLT-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN c1cc2oc1CCc1ccc(o1)CC2 394869 169474299 /nfs/dbraw/zinc/47/42/99/169474299.db2.gz QBAVGEZIXWZVPE-UHFFFAOYSA-N 0 0 188.226 2.756 50 0 AFAARN c1ccc(-c2cncs2)cc1 32200244 169474367 /nfs/dbraw/zinc/47/43/67/169474367.db2.gz ZLLOWHFKKIOINR-UHFFFAOYSA-N 0 0 161.229 2.810 50 0 biogenic,in-vitro AFAARN c1ccc(-c2ccccn2)cc1 11535683 169474577 /nfs/dbraw/zinc/47/45/77/169474577.db2.gz VQGHOUODWALEFC-UHFFFAOYSA-N 0 0 155.200 2.749 50 0 AFAARN c1cc2ccsc2s1 6119222 169474619 /nfs/dbraw/zinc/47/46/19/169474619.db2.gz YHBTXTFFTYXOFV-UHFFFAOYSA-N 0 0 140.232 2.963 50 0 endogenous,in-man AFAARN c1ccc(-c2nc3cnccc3o2)cc1 13218350 169474821 /nfs/dbraw/zinc/47/48/21/169474821.db2.gz OZWRTUMRQNDINA-UHFFFAOYSA-N 0 0 196.209 2.890 50 0 AFAARN c1ccc(-c2n[nH]c(C3CCC3)n2)cc1 42013440 169474920 /nfs/dbraw/zinc/47/49/20/169474920.db2.gz SZJJHVUXUYGCBE-UHFFFAOYSA-N 0 0 199.257 2.739 50 0 in-vitro AFAARN c1ccc(-c2nc3ncccc3o2)cc1 34061305 169474930 /nfs/dbraw/zinc/47/49/30/169474930.db2.gz LOMJKCOEYOMJRJ-UHFFFAOYSA-N 0 0 196.209 2.890 50 0 AFAARN c1ccc(-c2nccs2)cc1 14983497 169475035 /nfs/dbraw/zinc/47/50/35/169475035.db2.gz WYKHSBAVLOPISI-UHFFFAOYSA-N 0 0 161.229 2.810 50 0 AFAARN c1ccc(Cc2ccccn2)cc1 967345 169475601 /nfs/dbraw/zinc/47/56/01/169475601.db2.gz PCFUWBOSXMKGIP-UHFFFAOYSA-N 0 0 169.227 2.672 50 0 in-vitro AFAARN c1ccc(CNc2ccccn2)cc1 19117258 169475937 /nfs/dbraw/zinc/47/59/37/169475937.db2.gz WYHXNQXDQQMTQI-UHFFFAOYSA-N 0 0 184.242 2.694 50 0 AFAARN c1ccc(COc2ccccn2)cc1 13281462 169476159 /nfs/dbraw/zinc/47/61/59/169476159.db2.gz FMBDGKGJYMSJKF-UHFFFAOYSA-N 0 0 185.226 2.661 50 0 in-vitro AFAARN c1ccc(Oc2ccncc2)cc1 331983 169476419 /nfs/dbraw/zinc/47/64/19/169476419.db2.gz OATKXQIGHQXTDO-UHFFFAOYSA-N 0 0 171.199 2.874 50 0 in-vitro AFAARN c1ccc(Oc2cccnc2)cc1 22010022 169476753 /nfs/dbraw/zinc/47/67/53/169476753.db2.gz KDGUIKPOZGYLQJ-UHFFFAOYSA-N 0 0 171.199 2.874 50 0 in-vitro AFAARN c1ccc(NCc2ccco2)cc1 1632752 169476813 /nfs/dbraw/zinc/47/68/13/169476813.db2.gz HCYZEVXWZFESIN-UHFFFAOYSA-N 0 0 173.215 2.892 50 0 in-vitro AFAARN c1ccc(N[C@@H]2CCSC2)cc1 19879246 169476895 /nfs/dbraw/zinc/47/68/95/169476895.db2.gz GZZHJTKDOXFXBW-SNVBAGLBSA-N 0 0 179.288 2.604 50 0 in-vitro AFAARN c1ccc(SC2CC2)cc1 2539259 169476937 /nfs/dbraw/zinc/47/69/37/169476937.db2.gz YIBKCPJOFAUAKY-UHFFFAOYSA-N 0 0 150.246 2.941 50 0 in-vitro AFAARN c1ccc(NC2CCC2)cc1 44479838 169477227 /nfs/dbraw/zinc/47/72/27/169477227.db2.gz FTOCUGMMQLDPGO-UHFFFAOYSA-N 0 0 147.221 2.651 50 0 in-vitro AFAARN c1ccc2c(NC3CCC3)ncnc2c1 52211559 169477907 /nfs/dbraw/zinc/47/79/07/169477907.db2.gz VPVOFEFTKDAISS-UHFFFAOYSA-N 0 0 199.257 2.594 50 0 AFAARN c1ccc2c(c1)CCCc1c[nH]nc1-2 5974830 169478790 /nfs/dbraw/zinc/47/87/90/169478790.db2.gz YQWLSLWGRRGKTR-UHFFFAOYSA-N 0 0 184.242 2.565 50 0 AFAARN c1ccc2c(c1)Cc1cccnc1O2 39199207 169478889 /nfs/dbraw/zinc/47/88/89/169478889.db2.gz MXIYRNSRKGMBLQ-UHFFFAOYSA-N 0 0 183.210 2.778 50 0 AFAARN c1ccc2c(c1)[nH]c1cnccc12 66039 169479725 /nfs/dbraw/zinc/47/97/25/169479725.db2.gz AIFRHYZBTHREPW-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 endogenous,in-man AFAARN c1ccc2c(c1)NCCC21CC1 95347539 169479867 /nfs/dbraw/zinc/47/98/67/169479867.db2.gz ZFHFVUIJOYMULN-UHFFFAOYSA-N 0 0 159.232 2.534 50 0 AFAARN c1ccc2c(c1)ccc1c[nH]nc12 2547552 169480010 /nfs/dbraw/zinc/48/00/10/169480010.db2.gz JAAGHUBILRENEC-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 AFAARN c1ccc2c(c1)SCc1cnoc1-2 104375273 169480182 /nfs/dbraw/zinc/48/01/82/169480182.db2.gz WFUBBGWFNNZXRY-UHFFFAOYSA-N 0 0 189.239 2.947 50 0 in-vitro AFAARN c1ccc2sccc2c1 1679161 169481181 /nfs/dbraw/zinc/48/11/81/169481181.db2.gz FCEHBMOGCRZNNI-UHFFFAOYSA-N 0 0 134.203 2.901 50 0 in-vitro AFAARN c1ccc2nc(-c3cn[nH]c3)ccc2c1 1502383 169481455 /nfs/dbraw/zinc/48/14/55/169481455.db2.gz AEABRQVZLJNLMP-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN c1ccc2oc(-c3ccncc3)nc2c1 2038723 169481469 /nfs/dbraw/zinc/48/14/69/169481469.db2.gz NSTYHODPDRPTRO-UHFFFAOYSA-N 0 0 196.209 2.890 50 0 AFAARN c1ccc2cc3c(cc2c1)OCO3 395053 169481762 /nfs/dbraw/zinc/48/17/62/169481762.db2.gz NWRWWWMEZJKVCS-UHFFFAOYSA-N 0 0 172.183 2.569 50 0 AFAARN c1cncc(-c2ccsc2)c1 13607083 169483477 /nfs/dbraw/zinc/48/34/77/169483477.db2.gz FQCXYANVLWAPNK-UHFFFAOYSA-N 0 0 161.229 2.810 50 0 in-vitro AFAARN c1cncc(-c2cccs2)c1 334312 169483541 /nfs/dbraw/zinc/48/35/41/169483541.db2.gz ZHBLIWDUZHFSJW-UHFFFAOYSA-N 0 0 161.229 2.810 50 0 in-vitro AFAARN c1cncc(-c2nc3ccccc3[nH]2)c1 50724 169483692 /nfs/dbraw/zinc/48/36/92/169483692.db2.gz BOUOQESVDURNSB-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN c1cncc(Oc2ccsc2)c1 59819541 169484548 /nfs/dbraw/zinc/48/45/48/169484548.db2.gz HBMDYUHUFXPSID-UHFFFAOYSA-N 0 0 177.228 2.935 50 0 AFAARN c1coc(C2=NCCc3ccccc32)c1 441935 169484564 /nfs/dbraw/zinc/48/45/64/169484564.db2.gz FPFBTNSNJKDVAR-UHFFFAOYSA-N 0 0 197.237 2.673 50 0 AFAARN c1cncc([C@@H]2CCCS2)c1 39378138 169484566 /nfs/dbraw/zinc/48/45/66/169484566.db2.gz UNDZTSGXNXEERW-VIFPVBQESA-N 0 0 165.261 2.650 50 0 AFAARN c1cncc([C@H]2CCCS2)c1 39378139 169484781 /nfs/dbraw/zinc/48/47/81/169484781.db2.gz UNDZTSGXNXEERW-SECBINFHSA-N 0 0 165.261 2.650 50 0 AFAARN c1csc(N2CCCCC2)c1 2512376 169486207 /nfs/dbraw/zinc/48/62/07/169486207.db2.gz SVUBKHLEMUNAQT-UHFFFAOYSA-N 0 0 167.277 2.738 50 0 biogenic AFAARN CC(=O)Nc1cc2c(s1)CCCC2 40133 170990794 /nfs/dbraw/zinc/99/07/94/170990794.db2.gz DCLNLGZBUXXBQM-UHFFFAOYSA-N 0 0 195.287 2.585 50 0 AFAARN O=[N+]([O-])/C=C/c1cccc(Cl)c1 99034 170991408 /nfs/dbraw/zinc/99/14/08/170991408.db2.gz GXQRAWTWDNHGBS-SNAWJCMRSA-N 0 0 183.594 2.587 50 0 AFAARN O=C1CCSc2ccc(F)cc21 111008 170991414 /nfs/dbraw/zinc/99/14/14/170991414.db2.gz NBBGHADNMPMHST-UHFFFAOYSA-N 0 0 182.219 2.504 50 0 in-vitro AFAARN c1cc(CCCc2ccncc2)ccn1 119317 170991549 /nfs/dbraw/zinc/99/15/49/170991549.db2.gz OGNCVVRIKNGJHQ-UHFFFAOYSA-N 0 0 198.269 2.652 50 0 in-vitro AFAARN O=[N+]([O-])/C=C/c1ccccc1Cl 96671 170991622 /nfs/dbraw/zinc/99/16/22/170991622.db2.gz QHKJTRDWAZGBLR-AATRIKPKSA-N 0 0 183.594 2.587 50 0 in-vitro AFAARN CC(=O)Nc1ccc(C(C)(C)C)cc1 76035 170991653 /nfs/dbraw/zinc/99/16/53/170991653.db2.gz RMUYDDKCUZHVHY-UHFFFAOYSA-N 0 0 191.274 2.943 50 0 AFAARN Nc1ccc(Cl)cc1C(F)(F)F 119927 170991724 /nfs/dbraw/zinc/99/17/24/170991724.db2.gz CVINWVPRKDIGLL-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 in-vitro AFAARN O=Cc1ccc(C(F)(F)F)cc1 156751 170992368 /nfs/dbraw/zinc/99/23/68/170992368.db2.gz BEOBZEOPTQQELP-UHFFFAOYSA-N 0 0 174.121 2.518 50 0 in-vitro AFAARN Oc1ccc(C2SCCS2)cc1 157332 170992420 /nfs/dbraw/zinc/99/24/20/170992420.db2.gz LTNPCGWCUVDEEY-UHFFFAOYSA-N 0 0 198.312 2.871 50 0 AFAARN c1cncc(C2SCCCS2)c1 162642 170992933 /nfs/dbraw/zinc/99/29/33/170992933.db2.gz AXNCOQBNSRCGQR-UHFFFAOYSA-N 0 0 197.328 2.950 50 0 AFAARN Fc1ccc(C(F)(F)F)cc1 164437 170992996 /nfs/dbraw/zinc/99/29/96/170992996.db2.gz UNNNAIWPDLRVRN-UHFFFAOYSA-N 0 0 164.101 2.845 50 0 in-vitro AFAARN CC(=O)Nc1cc(Cl)ccc1C 331181 170993572 /nfs/dbraw/zinc/99/35/72/170993572.db2.gz AQHVWJACZZWZPW-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 AFAARN CC(=O)Nc1ccc2ccccc2c1 282113 170993744 /nfs/dbraw/zinc/99/37/44/170993744.db2.gz DIEOESIZLAHURK-UHFFFAOYSA-N 0 0 185.226 2.798 50 0 in-vitro AFAARN CC(C)(C)C(=C=S=O)C(C)(C)C 339285 170993868 /nfs/dbraw/zinc/99/38/68/170993868.db2.gz IDCQRZOHHKSXNT-UHFFFAOYSA-N 0 0 186.320 2.619 50 0 AFAARN Cc1ccccc1NC(=O)C(C)C 362060 170994003 /nfs/dbraw/zinc/99/40/03/170994003.db2.gz OFPJBYSYCOQOHH-UHFFFAOYSA-N 0 0 177.247 2.590 50 0 AFAARN Cc1ccccc1NC(=O)C1CCC1 362643 170994045 /nfs/dbraw/zinc/99/40/45/170994045.db2.gz XAJAMAUHXGKZAA-UHFFFAOYSA-N 0 0 189.258 2.734 50 0 AFAARN CCSC1=NC(C)(C)C[C@@H](C)O1 338274 170994049 /nfs/dbraw/zinc/99/40/49/170994049.db2.gz LBFMRAUCPFQHLE-SSDOTTSWSA-N 0 0 187.308 2.683 50 0 AFAARN CCSC(=O)SCC 392373 170994679 /nfs/dbraw/zinc/99/46/79/170994679.db2.gz MBUCFVKJCBBWRI-UHFFFAOYSA-N 0 0 150.268 2.613 50 0 in-vitro AFAARN Cc1ccccc1NC(=O)C(C)(C)C 389685 170994825 /nfs/dbraw/zinc/99/48/25/170994825.db2.gz CSGRQLUGMVFNON-UHFFFAOYSA-N 0 0 191.274 2.980 50 0 in-vitro AFAARN C=Cc1c(F)cccc1F 389819 170994856 /nfs/dbraw/zinc/99/48/56/170994856.db2.gz SFHOANYKPCNYMB-UHFFFAOYSA-N 0 0 140.132 2.608 50 0 in-vitro AFAARN Oc1ccc(O)c(-c2ccccc2)c1 391871 170994935 /nfs/dbraw/zinc/99/49/35/170994935.db2.gz XCZKKZXWDBOGPA-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 AFAARN COc1ccc(O)c(Cl)c1Cl 410132 170995262 /nfs/dbraw/zinc/99/52/62/170995262.db2.gz WIISWCJUGKFBMI-UHFFFAOYSA-N 0 0 193.029 2.708 50 0 AFAARN Cc1ccc(Br)s1 403354 170995354 /nfs/dbraw/zinc/99/53/54/170995354.db2.gz ACDLOOGOFKSUPO-UHFFFAOYSA-N 0 0 177.066 2.819 50 0 in-vitro AFAARN Fc1cc(F)c(Cl)c(F)c1 409369 170995528 /nfs/dbraw/zinc/99/55/28/170995528.db2.gz HNUHTJBTOGQIHV-UHFFFAOYSA-N 0 0 166.529 2.757 50 0 AFAARN c1ccc(CCc2ccncc2)cc1 967170 170996223 /nfs/dbraw/zinc/99/62/23/170996223.db2.gz UWLBLNRDXXHYGS-UHFFFAOYSA-N 0 0 183.254 2.867 50 0 AFAARN c1ccc(CCn2cccc2)cc1 1422314 170996740 /nfs/dbraw/zinc/99/67/40/170996740.db2.gz KKCMGDGJMRZKJP-UHFFFAOYSA-N 0 0 171.243 2.731 50 0 AFAARN Cc1ccc2[nH]c(C)cc2c1 1494938 170997588 /nfs/dbraw/zinc/99/75/88/170997588.db2.gz ZFLFWZRPMDXJCW-UHFFFAOYSA-N 0 0 145.205 2.785 50 0 in-vitro AFAARN C=Cc1ccccc1Cl 1561519 170997649 /nfs/dbraw/zinc/99/76/49/170997649.db2.gz ISRGONDNXBCDBM-UHFFFAOYSA-N 0 0 138.597 2.983 50 0 in-vitro AFAARN CCCCCCC(=O)OCC 1648312 170998721 /nfs/dbraw/zinc/99/87/21/170998721.db2.gz TVQGDYNRXLTQAP-UHFFFAOYSA-N 0 0 158.241 2.520 50 0 endogenous,in-man AFAARN CC(C)CC(=O)C(C)(C)C 1646241 170998811 /nfs/dbraw/zinc/99/88/11/170998811.db2.gz LXFHNTKYSUCXRB-UHFFFAOYSA-N 0 0 142.242 2.648 50 0 in-vitro AFAARN Clc1nc(Cl)c2ccccc2n1 1674123 170999855 /nfs/dbraw/zinc/99/98/55/170999855.db2.gz TUQSVSYUEBNNKQ-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 AFAARN ClC1(Cl)[C@H]2CCCC[C@H]21 1685681 171000140 /nfs/dbraw/zinc/00/01/40/171000140.db2.gz MBPSCGRETWPLSI-OLQVQODUSA-N 0 0 165.063 2.980 50 0 in-vitro AFAARN c1ccc(CCc2ccccn2)cc1 1675464 171000525 /nfs/dbraw/zinc/00/05/25/171000525.db2.gz NIJWAAUHTPDGOM-UHFFFAOYSA-N 0 0 183.254 2.867 50 0 AFAARN Nc1ccc2c(c1)-c1ccccc1C2 1682490 171000570 /nfs/dbraw/zinc/00/05/70/171000570.db2.gz FNGCZPANGGUOPU-UHFFFAOYSA-N 0 0 181.238 2.840 50 0 in-vitro AFAARN Cc1ccc(Br)cc1 1693579 171000733 /nfs/dbraw/zinc/00/07/33/171000733.db2.gz ZBTMRBYMKUEVEU-UHFFFAOYSA-N 0 0 171.037 2.758 50 0 AFAARN O=Cc1cccc2ccccc12 1693280 171000759 /nfs/dbraw/zinc/00/07/59/171000759.db2.gz SQAINHDHICKHLX-UHFFFAOYSA-N 0 0 156.184 2.652 50 0 metabolite,world AFAARN C=Cc1ccccc1C=C 1690991 171000767 /nfs/dbraw/zinc/00/07/67/171000767.db2.gz MYRTYDVEIRVNKP-UHFFFAOYSA-N 0 0 130.190 2.973 50 0 in-vitro AFAARN Brc1ccc2c(c1)CCC2 1691964 171000787 /nfs/dbraw/zinc/00/07/87/171000787.db2.gz UMEFRXDFDVRHMJ-UHFFFAOYSA-N 0 0 197.075 2.938 50 0 AFAARN Cc1ccccc1Br 1693580 171000806 /nfs/dbraw/zinc/00/08/06/171000806.db2.gz QSSXJPIWXQTSIX-UHFFFAOYSA-N 0 0 171.037 2.758 50 0 AFAARN CNc1ccc(C(C)C)cc1 1692482 171000861 /nfs/dbraw/zinc/00/08/61/171000861.db2.gz RQZGOIJRSJWNRB-UHFFFAOYSA-N 0 0 149.237 2.852 50 0 AFAARN CCCCCCC 1691363 171000877 /nfs/dbraw/zinc/00/08/77/171000877.db2.gz IMNFDUFMRHMDMM-UHFFFAOYSA-N 0 0 100.205 2.977 50 0 endogenous,in-man AFAARN CCCCCC(=O)CC 1690036 171000905 /nfs/dbraw/zinc/00/09/05/171000905.db2.gz RHLVCLIPMVJYKS-UHFFFAOYSA-N 0 0 128.215 2.546 50 0 endogenous,in-man AFAARN C/C=C/C(=O)OCCCCCC 1694854 171000916 /nfs/dbraw/zinc/00/09/16/171000916.db2.gz MZNHUHNWGVUEAT-XBXARRHUSA-N 0 0 170.252 2.686 50 0 AFAARN CC(=O)Nc1c(C)cc(C)cc1C 1712903 171001195 /nfs/dbraw/zinc/00/11/95/171001195.db2.gz LQWWZVZGPVVZOB-UHFFFAOYSA-N 0 0 177.247 2.570 50 0 AFAARN COc1ccccc1C(C)(C)C 1704118 171001489 /nfs/dbraw/zinc/00/14/89/171001489.db2.gz YIQUTYFGUKCQCY-UHFFFAOYSA-N 0 0 164.248 2.993 50 0 in-vitro AFAARN COc1ccccc1C(C)C 1704115 171001613 /nfs/dbraw/zinc/00/16/13/171001613.db2.gz NNZRVXTXKISCGS-UHFFFAOYSA-N 0 0 150.221 2.819 50 0 AFAARN CC(C)=CC=C(C)C 1712477 171001623 /nfs/dbraw/zinc/00/16/23/171001623.db2.gz DZPCYXCBXGQBRN-UHFFFAOYSA-N 0 0 110.200 2.919 50 0 in-vitro AFAARN CC(C)CC(=O)CC(C)C 1706746 171001681 /nfs/dbraw/zinc/00/16/81/171001681.db2.gz PTTPXKJBFFKCEK-UHFFFAOYSA-N 0 0 142.242 2.648 50 0 endogenous,in-man AFAARN Fc1cc(F)c2ncccc2c1 1722860 171002013 /nfs/dbraw/zinc/00/20/13/171002013.db2.gz TWMLBTXFCAIQRJ-UHFFFAOYSA-N 0 0 165.142 2.513 50 0 in-vitro AFAARN Fc1ccc(CC(F)(F)F)cc1 1726689 171002317 /nfs/dbraw/zinc/00/23/17/171002317.db2.gz MBWNJPQUMJMRPU-UHFFFAOYSA-N 0 0 178.128 2.931 50 0 AFAARN CC(C)C(=O)C1CCCCC1 1765650 171002877 /nfs/dbraw/zinc/00/28/77/171002877.db2.gz XRLQPWQYUOVNTR-UHFFFAOYSA-N 0 0 154.253 2.792 50 0 in-vitro AFAARN CC/C=C/CCOC(=O)[C@@H](C)CC 1850742 171002983 /nfs/dbraw/zinc/00/29/83/171002983.db2.gz JKKGTSUICJWEKB-FGEFZZPRSA-N 0 0 184.279 2.932 50 0 endogenous,in-man AFAARN FC(F)(Cl)c1ccccc1 1847546 171002999 /nfs/dbraw/zinc/00/29/99/171002999.db2.gz RPSUKAMDJCKXAF-UHFFFAOYSA-N 0 0 162.566 2.975 50 0 in-vitro AFAARN CC/C=C/CCOC(=O)CCC 1850598 171003041 /nfs/dbraw/zinc/00/30/41/171003041.db2.gz ZCHOPXVYTWUHDS-AATRIKPKSA-N 0 0 170.252 2.686 50 0 in-vitro,metabolite AFAARN Nc1ccc2[nH]c3c(c2c1)CCCC3 2022153 171003236 /nfs/dbraw/zinc/00/32/36/171003236.db2.gz POYRLWQLOUUKAY-UHFFFAOYSA-N 0 0 186.258 2.629 50 0 in-vitro AFAARN Nc1ccc2[nH]c3ccccc3c2c1 1871437 171003262 /nfs/dbraw/zinc/00/32/62/171003262.db2.gz LRSYZHFYNDZXMU-UHFFFAOYSA-N 0 0 182.226 2.903 50 0 AFAARN Oc1cccc2c(Cl)ccnc12 1856921 171003495 /nfs/dbraw/zinc/00/34/95/171003495.db2.gz DEPRJVQVGXOXRN-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN CCCCc1ccc(C=O)cc1 2003733 171003634 /nfs/dbraw/zinc/00/36/34/171003634.db2.gz ARIREUPIXAKDAY-UHFFFAOYSA-N 0 0 162.232 2.842 50 0 in-vitro AFAARN C=Cc1c(C)cccc1C 2012372 171003658 /nfs/dbraw/zinc/00/36/58/171003658.db2.gz OWRKXOZFTROHSH-UHFFFAOYSA-N 0 0 132.206 2.946 50 0 in-vitro AFAARN C=Cc1cc(C)cc(C)c1 2012370 171003710 /nfs/dbraw/zinc/00/37/10/171003710.db2.gz XKMDZVINHIFHLY-UHFFFAOYSA-N 0 0 132.206 2.946 50 0 AFAARN FC(F)=C(F)C(F)(F)F 2041032 171003981 /nfs/dbraw/zinc/00/39/81/171003981.db2.gz HCDGVLDPFQMKDK-UHFFFAOYSA-N 0 0 150.021 2.626 50 0 in-vitro AFAARN CC(C)=CC(C)(C)C 2041107 171004000 /nfs/dbraw/zinc/00/40/00/171004000.db2.gz LAAVYEUJEMRIGF-UHFFFAOYSA-N 0 0 112.216 2.999 50 0 AFAARN CCCCCCOC(=O)CCC 2035981 171004061 /nfs/dbraw/zinc/00/40/61/171004061.db2.gz XAPCMTMQBXLDBB-UHFFFAOYSA-N 0 0 172.268 2.910 50 0 endogenous,in-man AFAARN CC(C)OC(=O)/C=C/c1ccccc1 2036793 171004215 /nfs/dbraw/zinc/00/42/15/171004215.db2.gz RGACABDFLVLVCT-CMDGGOBGSA-N 0 0 190.242 2.651 50 0 AFAARN CC(=O)CSCc1ccccc1 2165911 171004594 /nfs/dbraw/zinc/00/45/94/171004594.db2.gz OIEDQMIEPJIRFT-UHFFFAOYSA-N 0 0 180.272 2.509 50 0 AFAARN CC[C@@H](C)C(=O)NC1CCCCCC1 2183553 171004607 /nfs/dbraw/zinc/00/46/07/171004607.db2.gz NMZWTXSUAIBAND-SNVBAGLBSA-N 0 0 197.322 2.872 50 0 AFAARN ClC1=C(Cl)C1(Cl)Cl 2242629 171004751 /nfs/dbraw/zinc/00/47/51/171004751.db2.gz BLZOHTXDDOAASQ-UHFFFAOYSA-N 0 0 177.845 2.863 50 0 in-vitro AFAARN CCCCCC(=O)CCC 2167283 171004783 /nfs/dbraw/zinc/00/47/83/171004783.db2.gz TYBCSQFBSWACAA-UHFFFAOYSA-N 0 0 142.242 2.936 50 0 endogenous,in-man AFAARN CCSCC(=O)c1ccccc1 2166474 171005102 /nfs/dbraw/zinc/00/51/02/171005102.db2.gz OGASNHSCMVVLCJ-UHFFFAOYSA-N 0 0 180.272 2.622 50 0 in-vitro AFAARN C/C=C/C(=O)Nc1c(C)cccc1C 2166482 171005133 /nfs/dbraw/zinc/00/51/33/171005133.db2.gz JGUDBVOIXXBIOV-GQCTYLIASA-N 0 0 189.258 2.818 50 0 AFAARN Brc1ccc([C@@H]2CO2)cc1 2383015 171005568 /nfs/dbraw/zinc/00/55/68/171005568.db2.gz NNINSLOEPXEZOZ-QMMMGPOBSA-N 0 0 199.047 2.520 50 0 in-vitro AFAARN COc1ccccc1OC(F)(F)F 2382170 171005708 /nfs/dbraw/zinc/00/57/08/171005708.db2.gz TUXDRFWDZPJPPD-UHFFFAOYSA-N 0 0 192.136 2.594 50 0 in-vitro AFAARN O=Cc1ccccc1-c1ccco1 2522304 171005939 /nfs/dbraw/zinc/00/59/39/171005939.db2.gz BJGHSPJMFHHOCJ-UHFFFAOYSA-N 0 0 172.183 2.759 50 0 in-vitro AFAARN COc1ccccc1C(=O)C(C)(C)C 2514222 171005950 /nfs/dbraw/zinc/00/59/50/171005950.db2.gz MAZUHAMDUYFWSV-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 in-vitro AFAARN Cc1ccccc1CCC(=O)C1CC1 2516406 171005958 /nfs/dbraw/zinc/00/59/58/171005958.db2.gz ITABVQWFCCCEKE-UHFFFAOYSA-N 0 0 188.270 2.907 50 0 AFAARN O=Cc1cccc(Oc2ccccn2)c1 2513124 171005969 /nfs/dbraw/zinc/00/59/69/171005969.db2.gz YGXYNKLOBXMTGL-UHFFFAOYSA-N 0 0 199.209 2.686 50 0 in-vitro AFAARN CC(C)OC(=O)C1CCCCC1 2522714 171005971 /nfs/dbraw/zinc/00/59/71/171005971.db2.gz PMQZNGSMBAGPRU-UHFFFAOYSA-N 0 0 170.252 2.518 50 0 in-vitro AFAARN CCCCc1ccc(C=O)s1 2518438 171005973 /nfs/dbraw/zinc/00/59/73/171005973.db2.gz YVJZBWYUBZHTKJ-UHFFFAOYSA-N 0 0 168.261 2.903 50 0 in-vitro AFAARN Nc1ccc(Cl)c(Cl)c1F 2525756 171006003 /nfs/dbraw/zinc/00/60/03/171006003.db2.gz ZPTBUEKFZSYXBD-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 in-vitro AFAARN C/C=C/C(=O)Nc1cc(C)ccc1C 2519838 171006080 /nfs/dbraw/zinc/00/60/80/171006080.db2.gz BIPVPNKCTZNVNH-SNAWJCMRSA-N 0 0 189.258 2.818 50 0 AFAARN Cc1ccccc1C(=O)C1CCC1 2514301 171006102 /nfs/dbraw/zinc/00/61/02/171006102.db2.gz ICFTZUVDTRCPBJ-UHFFFAOYSA-N 0 0 174.243 2.978 50 0 AFAARN COc1ccccc1C(F)(F)F 2512369 171006196 /nfs/dbraw/zinc/00/61/96/171006196.db2.gz BHPJMWUXVOTGQU-UHFFFAOYSA-N 0 0 176.137 2.714 50 0 AFAARN COc1ccccc1C(=O)C1CCC1 2514303 171006208 /nfs/dbraw/zinc/00/62/08/171006208.db2.gz VRZXSSDRRKBMRP-UHFFFAOYSA-N 0 0 190.242 2.678 50 0 AFAARN Fc1c(C(F)(F)F)ccnc1Cl 2525284 171006232 /nfs/dbraw/zinc/00/62/32/171006232.db2.gz YKQVABFVOGPIKX-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 in-vitro AFAARN Cc1ccccc1C(=O)C1CC1 2514262 171006243 /nfs/dbraw/zinc/00/62/43/171006243.db2.gz TVMDTEZRTBZOQO-UHFFFAOYSA-N 0 0 160.216 2.588 50 0 AFAARN COc1ccccc1C1CC1 2519679 171006301 /nfs/dbraw/zinc/00/63/01/171006301.db2.gz DDAJXTMICFOAFN-UHFFFAOYSA-N 0 0 148.205 2.573 50 0 AFAARN O=Cc1ccccc1-c1cccc(O)c1 2528952 171006574 /nfs/dbraw/zinc/00/65/74/171006574.db2.gz PSWDPVNCUFNHGO-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 AFAARN Cc1ccc(Br)cc1C=O 2546087 171006595 /nfs/dbraw/zinc/00/65/95/171006595.db2.gz YILPAIKZHXATHY-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN CC(=O)CCCCCCC(C)=O 2535676 171006610 /nfs/dbraw/zinc/00/66/10/171006610.db2.gz YUMJAVUEKNJIQY-UHFFFAOYSA-N 0 0 170.252 2.505 50 0 in-vitro AFAARN Fc1cc(F)cc(-c2ccno2)c1 2548504 171006745 /nfs/dbraw/zinc/00/67/45/171006745.db2.gz CWLVCYQXHDKTOW-UHFFFAOYSA-N 0 0 181.141 2.620 50 0 in-vitro AFAARN O=Cc1cccc(F)c1C(F)(F)F 2528618 171006773 /nfs/dbraw/zinc/00/67/73/171006773.db2.gz YYQGKGKDRPRFFV-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 AFAARN CCCCc1ccc(CO)cc1 2539330 171006830 /nfs/dbraw/zinc/00/68/30/171006830.db2.gz CIDZDYAPPNMBIY-UHFFFAOYSA-N 0 0 164.248 2.522 50 0 AFAARN Fc1cc(F)c(F)c(Cl)c1 2545234 171006872 /nfs/dbraw/zinc/00/68/72/171006872.db2.gz DDJWCEIHPFJKRI-UHFFFAOYSA-N 0 0 166.529 2.757 50 0 in-vitro AFAARN FC(F)(Cl)Oc1ccccc1 2529888 171006889 /nfs/dbraw/zinc/00/68/89/171006889.db2.gz UCFJMYVFTUOACF-UHFFFAOYSA-N 0 0 178.565 2.855 50 0 in-vitro AFAARN Fc1cc(F)c(F)c(Cl)c1F 2539458 171006895 /nfs/dbraw/zinc/00/68/95/171006895.db2.gz QLDHPPIOYFTGAJ-UHFFFAOYSA-N 0 0 184.519 2.896 50 0 in-vitro AFAARN O=Cc1cccc(Cl)c1Cl 2539302 171006913 /nfs/dbraw/zinc/00/69/13/171006913.db2.gz LLMLNAVBOAMOEE-UHFFFAOYSA-N 0 0 175.014 2.806 50 0 AFAARN O=Cc1ccccc1-c1ccc(O)cc1 2528947 171006927 /nfs/dbraw/zinc/00/69/27/171006927.db2.gz PGLQTCNSJOJTIV-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 in-vitro AFAARN CC[C@@H](C)C(=O)N(C)c1ccccc1 2534702 171006969 /nfs/dbraw/zinc/00/69/69/171006969.db2.gz LNODIGSABOGNBQ-SNVBAGLBSA-N 0 0 191.274 2.696 50 0 AFAARN Fc1ccc(C(F)(F)F)c(F)c1 2540258 171006978 /nfs/dbraw/zinc/00/69/78/171006978.db2.gz PQJOLFTWPSZESR-UHFFFAOYSA-N 0 0 182.091 2.984 50 0 in-vitro AFAARN CCC/C=C/C(OCC)OCC 2539248 171007018 /nfs/dbraw/zinc/00/70/18/171007018.db2.gz WMQKYHTZGYIHHD-CMDGGOBGSA-N 0 0 172.268 2.742 50 0 endogenous,in-man AFAARN CC/C=C/[C@H](C)CC 2564171 171007263 /nfs/dbraw/zinc/00/72/63/171007263.db2.gz YMNTZRCUPAYGLG-HYDMIIDASA-N 0 0 112.216 2.999 50 0 in-vitro AFAARN CC(C)(C)C(=O)CC1(O)CCCCC1 2555555 171007268 /nfs/dbraw/zinc/00/72/68/171007268.db2.gz QPRRZURRQSJTQR-UHFFFAOYSA-N 0 0 198.306 2.687 50 0 in-vitro AFAARN CCCCc1ccc(C(=O)OC)cc1 2565053 171007293 /nfs/dbraw/zinc/00/72/93/171007293.db2.gz XJRYQLPELPLPHZ-UHFFFAOYSA-N 0 0 192.258 2.816 50 0 in-vitro AFAARN CC(C)=CC(=O)OCCC(C)C 2567751 171007306 /nfs/dbraw/zinc/00/73/06/171007306.db2.gz DBGLRAHCYJTYEH-UHFFFAOYSA-N 0 0 170.252 2.542 50 0 endogenous,in-man AFAARN CC(C)=C(C)Br 2556965 171007341 /nfs/dbraw/zinc/00/73/41/171007341.db2.gz DBELOSOZLGEZBM-UHFFFAOYSA-N 0 0 149.031 2.695 50 0 AFAARN Oc1ccc(C(F)(F)F)c(F)c1F 2560162 171007369 /nfs/dbraw/zinc/00/73/69/171007369.db2.gz WWJVQVQWMHTPNE-UHFFFAOYSA-N 0 0 198.090 2.689 50 0 in-vitro AFAARN CCOc1ccc(F)cc1Cl 2567853 171007438 /nfs/dbraw/zinc/00/74/38/171007438.db2.gz WYLDKPUNTQEDLF-UHFFFAOYSA-N 0 0 174.602 2.878 50 0 in-vitro AFAARN C/C=C(/C)C(=O)OCCC(C)C 2558674 171007475 /nfs/dbraw/zinc/00/74/75/171007475.db2.gz ZARFDQHJMNVNLE-UITAMQMPSA-N 0 0 170.252 2.542 50 0 AFAARN C=C=CC1CCCCC1 2556437 171007499 /nfs/dbraw/zinc/00/74/99/171007499.db2.gz CQHBBSICMXUMIB-UHFFFAOYSA-N 0 0 122.211 2.908 50 0 AFAARN Fc1ccc(C(F)(F)F)cc1F 2555177 171007522 /nfs/dbraw/zinc/00/75/22/171007522.db2.gz MVCGQTYWLZSKSB-UHFFFAOYSA-N 0 0 182.091 2.984 50 0 in-vitro AFAARN Oc1ccc(C(F)(F)F)c(F)c1 2560195 171007548 /nfs/dbraw/zinc/00/75/48/171007548.db2.gz XTLJKHBPNDOAGE-UHFFFAOYSA-N 0 0 180.100 2.550 50 0 in-vitro AFAARN CCCCc1ccc(NC(C)=O)cc1 2565055 171007565 /nfs/dbraw/zinc/00/75/65/171007565.db2.gz GDQKURDANTWHBA-UHFFFAOYSA-N 0 0 191.274 2.988 50 0 in-vitro AFAARN O=Cc1ccc(C(F)(F)F)c(F)c1 2560170 171007594 /nfs/dbraw/zinc/00/75/94/171007594.db2.gz ZVIQXFUBNNGOJY-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN CC(=O)C[C@@H](C)CC(C)C 2563391 171007636 /nfs/dbraw/zinc/00/76/36/171007636.db2.gz YXFDTUKUWNQPFV-QMMMGPOBSA-N 0 0 142.242 2.648 50 0 AFAARN COC1=CCC2=C(C1)CC(OC)=CC2 2562291 171007640 /nfs/dbraw/zinc/00/76/40/171007640.db2.gz PWPPYWWWEVISEX-UHFFFAOYSA-N 0 0 192.258 2.931 50 0 AFAARN CCCCc1ccc(N)c(C)c1 2556485 171007675 /nfs/dbraw/zinc/00/76/75/171007675.db2.gz JTXOXRXZCAMPHL-UHFFFAOYSA-N 0 0 163.264 2.920 50 0 in-vitro AFAARN COc1ccc(OC(F)(F)F)cc1 2559048 171007726 /nfs/dbraw/zinc/00/77/26/171007726.db2.gz NOAFZIOGGDPYKK-UHFFFAOYSA-N 0 0 192.136 2.594 50 0 in-vitro AFAARN Fc1c(Cl)ccc2[nH]ccc12 2572388 171007830 /nfs/dbraw/zinc/00/78/30/171007830.db2.gz PUXLENMUVGGZNV-UHFFFAOYSA-N 0 0 169.586 2.960 50 0 AFAARN CCCCCCOC(=O)CC 2575201 171007846 /nfs/dbraw/zinc/00/78/46/171007846.db2.gz GOKKOFHHJFGZHW-UHFFFAOYSA-N 0 0 158.241 2.520 50 0 endogenous,in-man AFAARN Oc1cccc(C(F)(F)F)c1F 2575080 171007851 /nfs/dbraw/zinc/00/78/51/171007851.db2.gz DOICLFHNNMXINV-UHFFFAOYSA-N 0 0 180.100 2.550 50 0 in-vitro AFAARN Cc1ccccc1NC1=NCCS1 2581682 171008346 /nfs/dbraw/zinc/00/83/46/171008346.db2.gz KRKBAXHCIRTHOA-UHFFFAOYSA-N 0 0 192.287 2.510 50 0 in-vitro AFAARN O=Cc1ccccc1-c1ccncc1 2583837 171008600 /nfs/dbraw/zinc/00/86/00/171008600.db2.gz HPSCYFZOYJSYGZ-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN O=Cc1ccccc1OC1CCCC1 2798589 171008609 /nfs/dbraw/zinc/00/86/09/171008609.db2.gz QFTDHKYNVLTLPG-UHFFFAOYSA-N 0 0 190.242 2.821 50 0 in-vitro AFAARN O=Cc1ccccc1-c1cccnc1 2583836 171008647 /nfs/dbraw/zinc/00/86/47/171008647.db2.gz DTUANRRVVJRTJS-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN O=c1cc(-c2ccccc2)ss1 2895850 171008790 /nfs/dbraw/zinc/00/87/90/171008790.db2.gz ZCDDSVYFACNQAM-UHFFFAOYSA-N 0 0 194.280 2.837 50 0 AFAARN O=Cc1ccc(CSC(F)F)o1 3284956 171009322 /nfs/dbraw/zinc/00/93/22/171009322.db2.gz GOTVJPNODASOTN-UHFFFAOYSA-N 0 0 192.186 2.548 50 0 in-vitro AFAARN CC(=O)Nc1ccccc1C1(C)CC1 3181474 171009422 /nfs/dbraw/zinc/00/94/22/171009422.db2.gz ADSQGJFUYOSSMT-UHFFFAOYSA-N 0 0 189.258 2.697 50 0 AFAARN COc1ccc2c(Cl)ccnc2c1 3880886 171010494 /nfs/dbraw/zinc/01/04/94/171010494.db2.gz UKTYNFPTZDSBLR-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN CCSC(=O)N1CCCCCC1 4098992 171010841 /nfs/dbraw/zinc/01/08/41/171010841.db2.gz DEDOPGXGGQYYMW-UHFFFAOYSA-N 0 0 187.308 2.736 50 0 in-vitro AFAARN CC(C)(O)C12CC3CC(CC(C3)C1)C2 3895606 171011224 /nfs/dbraw/zinc/01/12/24/171011224.db2.gz WBKAUEBLTWRERU-UHFFFAOYSA-N 0 0 194.318 2.974 50 0 in-vitro AFAARN CC(C)=C1CC[C@@H](C)C[C@@H]1O 4095863 171011329 /nfs/dbraw/zinc/01/13/29/171011329.db2.gz JGVWYJDASSSGEK-SCZZXKLOSA-N 0 0 154.253 2.504 50 0 in-vitro AFAARN O=C1CCSc2c(F)cccc21 4218883 171011816 /nfs/dbraw/zinc/01/18/16/171011816.db2.gz DLPXAUNBZAYCFB-UHFFFAOYSA-N 0 0 182.219 2.504 50 0 in-vitro AFAARN O=Cc1cccc(C(F)(F)F)c1F 4264747 171011823 /nfs/dbraw/zinc/01/18/23/171011823.db2.gz XDMZVNQKVMTCSP-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN CC(C)c1ccccc1C=O 4267232 171011837 /nfs/dbraw/zinc/01/18/37/171011837.db2.gz DTALCVXXATYTQJ-UHFFFAOYSA-N 0 0 148.205 2.623 50 0 in-vitro AFAARN FC(F)=C(F)OC(F)(F)F 4290222 171011864 /nfs/dbraw/zinc/01/18/64/171011864.db2.gz BLTXWCKMNMYXEA-UHFFFAOYSA-N 0 0 166.020 2.558 50 0 AFAARN O=Cc1ccc(C(F)(F)F)cc1F 4264751 171012202 /nfs/dbraw/zinc/01/22/02/171012202.db2.gz KFEHNXLFIGPWNB-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN CC(C)CC(O)=CC(=O)C(C)(C)C 4243571 171012242 /nfs/dbraw/zinc/01/22/42/171012242.db2.gz KEBPOWLGOOTMPK-UHFFFAOYSA-N 0 0 184.279 2.607 50 0 AFAARN Oc1cc(C(F)(F)F)ccc1F 4265115 171012276 /nfs/dbraw/zinc/01/22/76/171012276.db2.gz MCOSBFKOUQAIJS-UHFFFAOYSA-N 0 0 180.100 2.550 50 0 in-vitro AFAARN Oc1c(F)ccc2ccccc12 4290580 171012411 /nfs/dbraw/zinc/01/24/11/171012411.db2.gz WHWCIQOXYOFFLF-UHFFFAOYSA-N 0 0 162.163 2.685 50 0 AFAARN O=Cc1ccccc1-c1nccs1 4253784 171012470 /nfs/dbraw/zinc/01/24/70/171012470.db2.gz PFOXNJMCQNJJES-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN CCCCc1[nH]c(=S)[nH]c1C 4342687 171013072 /nfs/dbraw/zinc/01/30/72/171013072.db2.gz FEYSTHNDFVQQSD-UHFFFAOYSA-N 0 0 170.281 2.723 50 0 AFAARN CC1(C)COC([C@H]2CC=CCC2)OC1 4530951 171013081 /nfs/dbraw/zinc/01/30/81/171013081.db2.gz IEWLTTPQHZXXHU-JTQLQIEISA-N 0 0 196.290 2.742 50 0 AFAARN Oc1ccc(NCc2ccco2)cc1 4536238 171013117 /nfs/dbraw/zinc/01/31/17/171013117.db2.gz DKTKWCXKOGPYKY-UHFFFAOYSA-N 0 0 189.214 2.597 50 0 AFAARN CC(C)(C)Sc1ccc(C=O)o1 4384456 171013127 /nfs/dbraw/zinc/01/31/27/171013127.db2.gz GSVYOLJFAUYHIO-UHFFFAOYSA-N 0 0 184.260 2.983 50 0 AFAARN Cc1ccc2[nH]c(C=O)c(C)c2c1 4503363 171013135 /nfs/dbraw/zinc/01/31/35/171013135.db2.gz XFYUNHFBHYCXIN-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 in-vitro AFAARN O=c1scc(-c2ccccc2)s1 4666690 171013420 /nfs/dbraw/zinc/01/34/20/171013420.db2.gz SROUGKLAXYFLFQ-UHFFFAOYSA-N 0 0 194.280 2.837 50 0 AFAARN CC(=O)Nc1ccc2c(c1)CCCC2 4776344 171013739 /nfs/dbraw/zinc/01/37/39/171013739.db2.gz QJEVQGGWBHGIBZ-UHFFFAOYSA-N 0 0 189.258 2.524 50 0 AFAARN C/C=C\C(=O)Nc1c(C)cccc1C 4578743 171013946 /nfs/dbraw/zinc/01/39/46/171013946.db2.gz JGUDBVOIXXBIOV-XQRVVYSFSA-N 0 0 189.258 2.818 50 0 AFAARN CC(=O)OC1CCCCCCC1 4577181 171013976 /nfs/dbraw/zinc/01/39/76/171013976.db2.gz VBSHAXJPLHCYTH-UHFFFAOYSA-N 0 0 170.252 2.662 50 0 AFAARN C[C@H]1CC[C@@H](C)C(C)(C)C1=O 4829840 171015013 /nfs/dbraw/zinc/01/50/13/171015013.db2.gz GVDYGYUYWPAHKB-JGVFFNPUSA-N 0 0 154.253 2.648 50 0 AFAARN Brc1ccc([C@H]2CO2)cc1 5018611 171015087 /nfs/dbraw/zinc/01/50/87/171015087.db2.gz NNINSLOEPXEZOZ-MRVPVSSYSA-N 0 0 199.047 2.520 50 0 AFAARN C[C@H]1CC[C@@H](C)C(=O)C1(C)C 4829836 171015094 /nfs/dbraw/zinc/01/50/94/171015094.db2.gz GVDYGYUYWPAHKB-SFYZADRCSA-N 0 0 154.253 2.648 50 0 AFAARN CC[C@@H](C)C(=O)N1CCCC[C@H]1CC 5663985 171017579 /nfs/dbraw/zinc/01/75/79/171017579.db2.gz LWPPVVLUTFDKBF-GHMZBOCLSA-N 0 0 197.322 2.824 50 0 AFAARN OC1(Cc2ccccc2)CCCC1 5602888 171017634 /nfs/dbraw/zinc/01/76/34/171017634.db2.gz ZNZISHNDYHTHKL-UHFFFAOYSA-N 0 0 176.259 2.534 50 0 in-vitro AFAARN CC/C=C/CCOC(=O)C(C)C 5761894 171017981 /nfs/dbraw/zinc/01/79/81/171017981.db2.gz OSMAJVWUIUORGC-AATRIKPKSA-N 0 0 170.252 2.542 50 0 AFAARN CC(C)c1cccs1 5761688 171018261 /nfs/dbraw/zinc/01/82/61/171018261.db2.gz LOXBELRNKUFSRD-UHFFFAOYSA-N 0 0 126.224 2.872 50 0 in-vitro AFAARN CC/C=C/CC/C=C/COC(C)=O 5761873 171018416 /nfs/dbraw/zinc/01/84/16/171018416.db2.gz UHONGPVFPQQOSO-KQWYESAVSA-N 0 0 182.263 2.852 50 0 AFAARN COc1ccc2[nH]c(C)c(C)c2c1 6068615 171018893 /nfs/dbraw/zinc/01/88/93/171018893.db2.gz GZSTUEGIANKNTE-UHFFFAOYSA-N 0 0 175.231 2.793 50 0 in-vitro AFAARN Clc1ccc(C2=[NH+]CCC2)cc1 5862708 171019074 /nfs/dbraw/zinc/01/90/74/171019074.db2.gz RMQRHIVCPGFNHY-UHFFFAOYSA-N 0 0 179.650 2.923 50 0 in-vitro AFAARN Cc1ccccc1C(=O)c1ccccn1 6071863 171019256 /nfs/dbraw/zinc/01/92/56/171019256.db2.gz GWXTVPWMINBKEI-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Oc1cccc(Cc2ccccc2)c1 6096684 171019474 /nfs/dbraw/zinc/01/94/74/171019474.db2.gz JKFDELMIGLPLAX-UHFFFAOYSA-N 0 0 184.238 2.983 50 0 in-vitro AFAARN c1ccc(C2CCOCC2)cc1 6096081 171019610 /nfs/dbraw/zinc/01/96/10/171019610.db2.gz ONWZSVWXPXFCBR-UHFFFAOYSA-N 0 0 162.232 2.581 50 0 AFAARN COC1=CCCCCCC1 6130098 171019656 /nfs/dbraw/zinc/01/96/56/171019656.db2.gz LACILBBCPMXTKX-UHFFFAOYSA-N 0 0 140.226 2.871 50 0 in-vitro AFAARN Cc1ccccc1OC(C)C 6071906 171019806 /nfs/dbraw/zinc/01/98/06/171019806.db2.gz ONNCZAPKYZWFHQ-UHFFFAOYSA-N 0 0 150.221 2.782 50 0 AFAARN O=Cc1ccccc1Oc1cccnc1 6548344 171020470 /nfs/dbraw/zinc/02/04/70/171020470.db2.gz BYCSAVFUTDKCFN-UHFFFAOYSA-N 0 0 199.209 2.686 50 0 in-vitro AFAARN FC(F)(Cl)C(F)(F)Cl 8214542 171020973 /nfs/dbraw/zinc/02/09/73/171020973.db2.gz DDMOUSALMHHKOS-UHFFFAOYSA-N 0 0 170.920 2.650 50 0 world AFAARN ClC(Cl)(Cl)Cl 8214515 171021028 /nfs/dbraw/zinc/02/10/28/171021028.db2.gz VZGDMQKNWNREIO-UHFFFAOYSA-N 0 0 153.823 2.553 50 0 endogenous,in-man AFAARN Oc1ccc(C(F)(F)F)cc1F 8100951 171021091 /nfs/dbraw/zinc/02/10/91/171021091.db2.gz WEUIJSDNBZVSNY-UHFFFAOYSA-N 0 0 180.100 2.550 50 0 in-vitro AFAARN Cc1ccccc1[C@H](O)C(F)(F)F 8324321 171021183 /nfs/dbraw/zinc/02/11/83/171021183.db2.gz SXMWJABIUDHACE-QMMMGPOBSA-N 0 0 190.164 2.591 50 0 in-vitro AFAARN Oc1ccc(F)cc1C(F)(F)F 8100952 171021234 /nfs/dbraw/zinc/02/12/34/171021234.db2.gz RNOVGJWJVRESAA-UHFFFAOYSA-N 0 0 180.100 2.550 50 0 in-vitro AFAARN Cc1ccccc1[C@@H](O)C(F)(F)F 8324322 171021261 /nfs/dbraw/zinc/02/12/61/171021261.db2.gz SXMWJABIUDHACE-MRVPVSSYSA-N 0 0 190.164 2.591 50 0 in-vitro AFAARN CC(C)c1cccc(C=O)c1 8700948 171022245 /nfs/dbraw/zinc/02/22/45/171022245.db2.gz FFQXEFNKZVGJDI-UHFFFAOYSA-N 0 0 148.205 2.623 50 0 AFAARN COc1ccc(NCC2CC2)cc1 8699716 171022340 /nfs/dbraw/zinc/02/23/40/171022340.db2.gz QJELTXMOQPANOW-UHFFFAOYSA-N 0 0 177.247 2.517 50 0 in-vitro AFAARN CCSCC(=O)c1ccc(F)cc1 36180239 171023315 /nfs/dbraw/zinc/02/33/15/171023315.db2.gz DRNZGKAJPLYDLM-UHFFFAOYSA-N 0 0 198.262 2.762 50 0 AFAARN Clc1nc2c(s1)CCCC2 12336625 171024886 /nfs/dbraw/zinc/02/48/86/171024886.db2.gz LDJUCUDNAZQFIZ-UHFFFAOYSA-N 0 0 173.668 2.675 50 0 in-vitro AFAARN Cc1ccc2[nH]c(=S)[nH]c2c1C 12341058 171025036 /nfs/dbraw/zinc/02/50/36/171025036.db2.gz PZCZKNDMOKQRTR-UHFFFAOYSA-N 0 0 178.260 2.842 50 0 AFAARN CC(C)=CCC/C(C)=C\CO 12405252 171025532 /nfs/dbraw/zinc/02/55/32/171025532.db2.gz GLZPCOQZEFWAFX-YFHOEESVSA-N 0 0 154.253 2.671 50 0 endogenous,in-man AFAARN O=Cc1cccc2ccsc12 12370196 171025844 /nfs/dbraw/zinc/02/58/44/171025844.db2.gz WSSVAOKEXMFMIO-UHFFFAOYSA-N 0 0 162.213 2.714 50 0 in-vitro AFAARN O=Cc1ccccc1Oc1ccccn1 12370411 171025895 /nfs/dbraw/zinc/02/58/95/171025895.db2.gz QCKZHTQRJYCZTD-UHFFFAOYSA-N 0 0 199.209 2.686 50 0 in-vitro AFAARN Oc1cccc(Oc2ccccn2)c1 12505839 171026157 /nfs/dbraw/zinc/02/61/57/171026157.db2.gz FSPDNMWLDGIQLE-UHFFFAOYSA-N 0 0 187.198 2.580 50 0 in-vitro AFAARN CNc1ccc(C(F)(F)F)cc1 12956268 171026508 /nfs/dbraw/zinc/02/65/08/171026508.db2.gz UTUYWZJPVLDHJJ-UHFFFAOYSA-N 0 0 175.153 2.747 50 0 AFAARN c1cnc2ccc3cc[nH]c3c2c1 12956134 171026527 /nfs/dbraw/zinc/02/65/27/171026527.db2.gz IVCGJOSPVGENCT-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 AFAARN COc1ccc2c(C)c(C=O)oc2c1 13483691 171027282 /nfs/dbraw/zinc/02/72/82/171027282.db2.gz OFYPXGKPVZYIIM-UHFFFAOYSA-N 0 0 190.198 2.562 50 0 AFAARN Fc1cc(Cl)c2cc[nH]c2c1 14983317 171028836 /nfs/dbraw/zinc/02/88/36/171028836.db2.gz ZIXPMUOPYURNOC-UHFFFAOYSA-N 0 0 169.586 2.960 50 0 in-vitro AFAARN CNc1ccc(Cl)cc1COC 15021244 171028866 /nfs/dbraw/zinc/02/88/66/171028866.db2.gz OBIHRJJQQUFOLB-UHFFFAOYSA-N 0 0 185.654 2.528 50 0 in-vitro AFAARN CC(C)c1cnc(C(C)C)cn1 15119200 171029224 /nfs/dbraw/zinc/02/92/24/171029224.db2.gz LXJYUERPFWUCNN-UHFFFAOYSA-N 0 0 164.252 2.723 50 0 AFAARN C[C@@H]1CC(c2ccncc2)C[C@@H](C)O1 15782070 171029470 /nfs/dbraw/zinc/02/94/70/171029470.db2.gz FUISWSBRNRFXKR-NXEZZACHSA-N 0 0 191.274 2.753 50 0 AFAARN C[C@H]1CC(c2ccncc2)C[C@H](C)O1 15782076 171029691 /nfs/dbraw/zinc/02/96/91/171029691.db2.gz FUISWSBRNRFXKR-UWVGGRQHSA-N 0 0 191.274 2.753 50 0 AFAARN Nc1c(C(F)(F)F)ccc(F)c1F 15443439 171029760 /nfs/dbraw/zinc/02/97/60/171029760.db2.gz JRUZXPMLPYDZBR-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 in-vitro AFAARN CC(C)C(=O)CCc1ccccc1 15772950 171029769 /nfs/dbraw/zinc/02/97/69/171029769.db2.gz QATHVLKLWVUSRC-UHFFFAOYSA-N 0 0 176.259 2.844 50 0 AFAARN Nc1ccc(Cl)c(F)c1Cl 16158464 171030171 /nfs/dbraw/zinc/03/01/71/171030171.db2.gz VEBWZLHNQCQDSY-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 in-vitro AFAARN O=c1c(Cl)c[nH]c(Cl)c1Cl 16082822 171030354 /nfs/dbraw/zinc/03/03/54/171030354.db2.gz XTVIFVALDYTCLL-UHFFFAOYSA-N 0 0 198.436 2.747 50 0 AFAARN O=Cc1cccc2c(F)cccc12 16158727 171030401 /nfs/dbraw/zinc/03/04/01/171030401.db2.gz JJFWJEXWKQDOJL-UHFFFAOYSA-N 0 0 174.174 2.791 50 0 in-vitro AFAARN Nc1ccc(F)c(Cl)c1Cl 16159441 171030450 /nfs/dbraw/zinc/03/04/50/171030450.db2.gz FBJNROHMXNXQBQ-UHFFFAOYSA-N 0 0 180.009 2.715 50 0 in-vitro AFAARN Cc1ccc(Br)c(C=O)c1 16054469 171030547 /nfs/dbraw/zinc/03/05/47/171030547.db2.gz UWGFRLQHWDMILE-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN COc1ccc2[nH]c(C)cc2c1F 16697964 171030645 /nfs/dbraw/zinc/03/06/45/171030645.db2.gz WRDOWKZJEOFRSZ-UHFFFAOYSA-N 0 0 179.194 2.624 50 0 in-vitro AFAARN CC(=O)Nc1cccc2c1CCCC2 16982780 171030914 /nfs/dbraw/zinc/03/09/14/171030914.db2.gz NAJYMWNQSHRCGP-UHFFFAOYSA-N 0 0 189.258 2.524 50 0 in-vitro AFAARN Cc1ccc2[nH]c(=S)[nH]c2c1 18175884 171033056 /nfs/dbraw/zinc/03/30/56/171033056.db2.gz CWIYBOJLSWJGKV-UHFFFAOYSA-N 0 0 164.233 2.534 50 0 in-vitro AFAARN c1cnc2c(c1)NC1(CCCCC1)N2 19117254 171033454 /nfs/dbraw/zinc/03/34/54/171033454.db2.gz OUKQLJBANRHVIM-UHFFFAOYSA-N 0 0 189.262 2.579 50 0 AFAARN Fc1cc(Cl)c2c(c1)CCCN2 19257365 171033805 /nfs/dbraw/zinc/03/38/05/171033805.db2.gz DRALUZCRYBRUGV-UHFFFAOYSA-N 0 0 185.629 2.837 50 0 AFAARN CCNc1ccc(C)cc1C 19772202 171035663 /nfs/dbraw/zinc/03/56/63/171035663.db2.gz VGFWTVZRANPVQZ-UHFFFAOYSA-N 0 0 149.237 2.735 50 0 in-vitro AFAARN COc1ccccc1NC(C)C 19772168 171035706 /nfs/dbraw/zinc/03/57/06/171035706.db2.gz WFQXGJMHCGBRQJ-UHFFFAOYSA-N 0 0 165.236 2.516 50 0 in-vitro AFAARN CC(C)(C)Sc1cccnc1N 19736829 171035947 /nfs/dbraw/zinc/03/59/47/171035947.db2.gz JBLSSTPVTVGUEG-UHFFFAOYSA-N 0 0 182.292 2.554 50 0 in-vitro AFAARN CCNc1ccc(C)c(C)c1 19772185 171036103 /nfs/dbraw/zinc/03/61/03/171036103.db2.gz QEMSZFCUTKHUMD-UHFFFAOYSA-N 0 0 149.237 2.735 50 0 AFAARN CCNc1ccc(CC)cc1 19772320 171036282 /nfs/dbraw/zinc/03/62/82/171036282.db2.gz FULYIGBEGXLDLX-UHFFFAOYSA-N 0 0 149.237 2.681 50 0 AFAARN CCNc1ccc(C)c(F)c1 19956185 171036503 /nfs/dbraw/zinc/03/65/03/171036503.db2.gz CNOKNKGFKLTLTC-UHFFFAOYSA-N 0 0 153.200 2.566 50 0 AFAARN c1cncc(NCc2ccsc2)c1 19884193 171036543 /nfs/dbraw/zinc/03/65/43/171036543.db2.gz KWFURRGBEZMQCO-UHFFFAOYSA-N 0 0 190.271 2.755 50 0 in-vitro AFAARN COc1ccc(N[C@@H](C)C2CC2)cc1 19964773 171036867 /nfs/dbraw/zinc/03/68/67/171036867.db2.gz RUKUPEYUUFJAQX-VIFPVBQESA-N 0 0 191.274 2.906 50 0 in-vitro AFAARN COc1ccc(N[C@H](C)C2CC2)cc1 19964774 171036926 /nfs/dbraw/zinc/03/69/26/171036926.db2.gz RUKUPEYUUFJAQX-SECBINFHSA-N 0 0 191.274 2.906 50 0 in-vitro AFAARN Cc1ccccc1NC(C)C 19965031 171037228 /nfs/dbraw/zinc/03/72/28/171037228.db2.gz NKVWOHIEVZXVGP-UHFFFAOYSA-N 0 0 149.237 2.815 50 0 in-vitro AFAARN CCC/C=C\COC(=O)CCC 20231694 171037965 /nfs/dbraw/zinc/03/79/65/171037965.db2.gz PCGACKLJNBBQGM-SREVYHEPSA-N 0 0 170.252 2.686 50 0 AFAARN CCNc1ccc(C)cc1F 20359895 171038405 /nfs/dbraw/zinc/03/84/05/171038405.db2.gz PYJRYGGMMNMYNW-UHFFFAOYSA-N 0 0 153.200 2.566 50 0 AFAARN CNc1ccc(F)cc1Cl 20359380 171038427 /nfs/dbraw/zinc/03/84/27/171038427.db2.gz YVVKDPSCNAOEOK-UHFFFAOYSA-N 0 0 159.591 2.521 50 0 in-vitro AFAARN Cc1ccccc1Nc1ncccc1N 20317657 171038621 /nfs/dbraw/zinc/03/86/21/171038621.db2.gz YJQSPBXISDHBAX-UHFFFAOYSA-N 0 0 199.257 2.716 50 0 AFAARN Fc1cc(F)c2cccnc2c1 20283688 171038689 /nfs/dbraw/zinc/03/86/89/171038689.db2.gz IRTWLWBEQPMVNM-UHFFFAOYSA-N 0 0 165.142 2.513 50 0 in-vitro AFAARN CC(C)(C)C(=O)N1CCCCCCC1 20495803 171039153 /nfs/dbraw/zinc/03/91/53/171039153.db2.gz PDWSKQXSDRGGII-UHFFFAOYSA-N 0 0 197.322 2.825 50 0 AFAARN Fc1c(Cl)ccc2c1NCCC2 20472508 171039166 /nfs/dbraw/zinc/03/91/66/171039166.db2.gz QYYBAOYQQFFUAA-UHFFFAOYSA-N 0 0 185.629 2.837 50 0 AFAARN CCNc1ccc(C(F)(F)F)cn1 20560515 171040151 /nfs/dbraw/zinc/04/01/51/171040151.db2.gz XUEZJBROUSKOGC-UHFFFAOYSA-N 0 0 190.168 2.532 50 0 AFAARN C=Cc1ccccc1C(=O)OCC 22002790 171041010 /nfs/dbraw/zinc/04/10/10/171041010.db2.gz KTLPNEZOGCOFJE-UHFFFAOYSA-N 0 0 176.215 2.506 50 0 in-vitro AFAARN CC(C)(C)C(=O)Cc1ccccc1 21991030 171041112 /nfs/dbraw/zinc/04/11/12/171041112.db2.gz XPHFHIMIUFOEEN-UHFFFAOYSA-N 0 0 176.259 2.844 50 0 in-vitro AFAARN FC(F)(F)c1nc2ccccc2o1 21981625 171041446 /nfs/dbraw/zinc/04/14/46/171041446.db2.gz PXCLUIRANQLJTI-UHFFFAOYSA-N 0 0 187.120 2.847 50 0 in-vitro AFAARN Cc1ccnc(Cl)c1Cl 21981778 171041481 /nfs/dbraw/zinc/04/14/81/171041481.db2.gz LJRXSWAYTGAJHV-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN Nc1ccc(F)cc1OC1CCCC1 22169840 171041949 /nfs/dbraw/zinc/04/19/49/171041949.db2.gz OZKPFCQCDYGDBH-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 in-vitro AFAARN Fc1cc(Cl)cc2c1NCCC2 22220099 171042085 /nfs/dbraw/zinc/04/20/85/171042085.db2.gz OTRGXRAFVCFUKS-UHFFFAOYSA-N 0 0 185.629 2.837 50 0 in-vitro AFAARN CC(C)c1cccc(Cl)n1 22009751 171042126 /nfs/dbraw/zinc/04/21/26/171042126.db2.gz FISXDNFVHBWJLD-UHFFFAOYSA-N 0 0 155.628 2.858 50 0 in-vitro AFAARN CC/C=C\CC/C=C/COC(C)=O 25720288 171043945 /nfs/dbraw/zinc/04/39/45/171043945.db2.gz UHONGPVFPQQOSO-FTGFODROSA-N 0 0 182.263 2.852 50 0 AFAARN CC(=O)OC1=CCCCCCC1 25624328 171044365 /nfs/dbraw/zinc/04/43/65/171044365.db2.gz GCKRQQJBNDAYRT-UHFFFAOYSA-N 0 0 168.236 2.788 50 0 AFAARN Oc1ccc(F)c2ccccc12 25336320 171044457 /nfs/dbraw/zinc/04/44/57/171044457.db2.gz QOJVIUUAFONRTL-UHFFFAOYSA-N 0 0 162.163 2.685 50 0 in-vitro AFAARN Fc1c(Cl)cncc1Cl 26893241 171046029 /nfs/dbraw/zinc/04/60/29/171046029.db2.gz RKPKLYSKLVUZKR-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 in-vitro AFAARN ClC(Cl)(Cl)c1ccncc1 31331437 171048550 /nfs/dbraw/zinc/04/85/50/171048550.db2.gz JYQFHKYYTOIWOQ-UHFFFAOYSA-N 0 0 196.464 2.908 50 0 in-vitro AFAARN CCCCc1ccc(NC(N)=O)cc1 30836482 171048723 /nfs/dbraw/zinc/04/87/23/171048723.db2.gz RWEBZVSJDAPQPQ-UHFFFAOYSA-N 0 0 192.262 2.520 50 0 AFAARN FC(F)(F)c1ncccc1Cl 30714862 171048961 /nfs/dbraw/zinc/04/89/61/171048961.db2.gz IJOSVNBGIKAARU-UHFFFAOYSA-N 0 0 181.544 2.754 50 0 AFAARN COc1ccccc1[C@@H](O)CC(C)C 32008953 171049209 /nfs/dbraw/zinc/04/92/09/171049209.db2.gz WYYHBYUPCJFKBQ-NSHDSACASA-N 0 0 194.274 2.775 50 0 in-vitro AFAARN Cc1ccccc1[C@H]1CCC(=O)C1 32006742 171049327 /nfs/dbraw/zinc/04/93/27/171049327.db2.gz BXCHHGSLVCJENB-JTQLQIEISA-N 0 0 174.243 2.832 50 0 AFAARN Oc1cccc(OC2CCCC2)c1 32007125 171049601 /nfs/dbraw/zinc/04/96/01/171049601.db2.gz NZHMBIOZYGZDFM-UHFFFAOYSA-N 0 0 178.231 2.714 50 0 AFAARN Cc1ccccc1[C@@H]1CCC(=O)C1 32006740 171049605 /nfs/dbraw/zinc/04/96/05/171049605.db2.gz BXCHHGSLVCJENB-SNVBAGLBSA-N 0 0 174.243 2.832 50 0 AFAARN Cc1ccccc1CC(=O)C1CC1 32006750 171049724 /nfs/dbraw/zinc/04/97/24/171049724.db2.gz PQVHJDYPNSLCEQ-UHFFFAOYSA-N 0 0 174.243 2.517 50 0 AFAARN CNc1ccc(F)c(Cl)c1 32005921 171049809 /nfs/dbraw/zinc/04/98/09/171049809.db2.gz FGXNONLCHGSBJS-UHFFFAOYSA-N 0 0 159.591 2.521 50 0 in-vitro AFAARN CC(C)C(=O)Cc1ccc(F)cc1 32007406 171049819 /nfs/dbraw/zinc/04/98/19/171049819.db2.gz JPHJGAJIOXBGCU-UHFFFAOYSA-N 0 0 180.222 2.593 50 0 in-vitro AFAARN Cc1ccccc1C(=O)C(C)C 32141337 171049960 /nfs/dbraw/zinc/04/99/60/171049960.db2.gz LFKYTOWXZQDFKX-UHFFFAOYSA-N 0 0 162.232 2.834 50 0 in-vitro AFAARN Fc1cc(F)c2ncccc2c1F 33505825 171051672 /nfs/dbraw/zinc/05/16/72/171051672.db2.gz DFYPWUZXTWLPSC-UHFFFAOYSA-N 0 0 183.132 2.652 50 0 AFAARN Oc1ccc(C2CCCC2)c(O)c1 33961566 171052516 /nfs/dbraw/zinc/05/25/16/171052516.db2.gz IXMNGROEFGBSGO-UHFFFAOYSA-N 0 0 178.231 2.755 50 0 AFAARN Cc1ccccc1[C@@H](O)C(C)C 34104231 171052861 /nfs/dbraw/zinc/05/28/61/171052861.db2.gz HNSKCRIMSDMNQQ-NSHDSACASA-N 0 0 164.248 2.684 50 0 in-vitro AFAARN Cc1ccccc1[C@H](O)C(C)C 34104230 171052884 /nfs/dbraw/zinc/05/28/84/171052884.db2.gz HNSKCRIMSDMNQQ-LLVKDONJSA-N 0 0 164.248 2.684 50 0 in-vitro AFAARN COc1ccc2c(C)ccnc2c1 34123386 171052913 /nfs/dbraw/zinc/05/29/13/171052913.db2.gz LVJHDVPCJRWNNZ-UHFFFAOYSA-N 0 0 173.215 2.552 50 0 AFAARN CCOC(=O)C[C@@H](C)c1ccccc1 34180136 171053857 /nfs/dbraw/zinc/05/38/57/171053857.db2.gz SJPWEMZQXWYDSY-SNVBAGLBSA-N 0 0 192.258 2.743 50 0 AFAARN O=Cc1cccc2sccc12 34202499 171054169 /nfs/dbraw/zinc/05/41/69/171054169.db2.gz WTCQKBKVLYOTFC-UHFFFAOYSA-N 0 0 162.213 2.714 50 0 in-vitro AFAARN Nc1ccc(F)c2ccccc12 34513385 171055663 /nfs/dbraw/zinc/05/56/63/171055663.db2.gz OHGQJGPCYSDTGN-UHFFFAOYSA-N 0 0 161.179 2.561 50 0 in-vitro AFAARN Oc1cccc(O)c1-c1ccccc1 34426903 171055738 /nfs/dbraw/zinc/05/57/38/171055738.db2.gz UPXZHXVOMCGZDS-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 AFAARN O[C@@H](CC(F)(F)F)c1ccccc1 34426368 171055956 /nfs/dbraw/zinc/05/59/56/171055956.db2.gz FGQDXXGWOGKGBU-QMMMGPOBSA-N 0 0 190.164 2.672 50 0 in-vitro AFAARN CC(C)c1cccc(F)c1N 34427858 171055966 /nfs/dbraw/zinc/05/59/66/171055966.db2.gz VZWWFQXGHKEDAN-UHFFFAOYSA-N 0 0 153.200 2.531 50 0 AFAARN CC(C)(O)CC1=CCCCC1 34540051 171055978 /nfs/dbraw/zinc/05/59/78/171055978.db2.gz YVZUPPSBVNAJOP-UHFFFAOYSA-N 0 0 154.253 2.648 50 0 in-vitro AFAARN CCC1(C(C)=O)Cc2ccccc2C1 34596884 171056388 /nfs/dbraw/zinc/05/63/88/171056388.db2.gz LQUORZGFSOHSMA-UHFFFAOYSA-N 0 0 188.270 2.771 50 0 AFAARN Nc1ccc(F)c(C(F)(F)F)c1F 34610473 171056647 /nfs/dbraw/zinc/05/66/47/171056647.db2.gz HSEHIYFOQRINOP-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 AFAARN CC(C)c1cccc2c1OCCC2=O 34974996 171057328 /nfs/dbraw/zinc/05/73/28/171057328.db2.gz MTRPVJUSKWFGFT-UHFFFAOYSA-N 0 0 190.242 2.775 50 0 in-vitro AFAARN CC(=O)CSc1ccccc1F 35181968 171058018 /nfs/dbraw/zinc/05/80/18/171058018.db2.gz OKTYDUGHDYCWPI-UHFFFAOYSA-N 0 0 184.235 2.507 50 0 AFAARN Fc1cc(F)cc(-n2cccc2)c1 35120980 171058135 /nfs/dbraw/zinc/05/81/35/171058135.db2.gz ZFRQRQPGOJWNEJ-UHFFFAOYSA-N 0 0 179.169 2.756 50 0 in-vitro AFAARN Cc1ccc2[nH]c3c(c2c1)CCC3 35668647 171059269 /nfs/dbraw/zinc/05/92/69/171059269.db2.gz XSPVKGRMUCWWSM-UHFFFAOYSA-N 0 0 171.243 2.965 50 0 in-vitro AFAARN CCSCC(=O)c1cccs1 36196810 171059655 /nfs/dbraw/zinc/05/96/55/171059655.db2.gz JYPCTFQOOWATQA-UHFFFAOYSA-N 0 0 186.301 2.684 50 0 AFAARN COc1ccc2c(Cl)nccc2c1 36257970 171059689 /nfs/dbraw/zinc/05/96/89/171059689.db2.gz UTZJYSXOFHCSGZ-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 in-vitro AFAARN Cc1ccc2[nH]c(Cl)nc2c1 35962239 171060040 /nfs/dbraw/zinc/06/00/40/171060040.db2.gz KBSHNSLMNALPCU-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Fc1ccc(C(F)(F)F)nc1Cl 36533691 171061269 /nfs/dbraw/zinc/06/12/69/171061269.db2.gz KZFWBNYCNMYRIS-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 in-vitro AFAARN Cc1ccccc1C1=NC(C)(C)CO1 36462818 171061380 /nfs/dbraw/zinc/06/13/80/171061380.db2.gz XOMMHEIXGWIETI-UHFFFAOYSA-N 0 0 189.258 2.550 50 0 AFAARN CNc1ccc(F)c(C(F)(F)F)c1 36533415 171061384 /nfs/dbraw/zinc/06/13/84/171061384.db2.gz PIRDWQBTHFZINC-UHFFFAOYSA-N 0 0 193.143 2.886 50 0 in-vitro AFAARN CCCCc1ccc(C(N)=S)cc1 36533318 171061540 /nfs/dbraw/zinc/06/15/40/171061540.db2.gz LMQJGHURUMNXOX-UHFFFAOYSA-N 0 0 193.315 2.663 50 0 in-vitro AFAARN CNc1ccc(Cl)cc1F 36533397 171061560 /nfs/dbraw/zinc/06/15/60/171061560.db2.gz MWHMRMPHDKGPTM-UHFFFAOYSA-N 0 0 159.591 2.521 50 0 in-vitro AFAARN CNc1ccc(F)cc1C(F)(F)F 36533413 171061758 /nfs/dbraw/zinc/06/17/58/171061758.db2.gz XODKOADABUOLAE-UHFFFAOYSA-N 0 0 193.143 2.886 50 0 in-vitro AFAARN Nc1n[nH]c(C2CC2)c1-c1ccccc1 36935484 171062305 /nfs/dbraw/zinc/06/23/05/171062305.db2.gz SUYSYRPYNFPWJT-UHFFFAOYSA-N 0 0 199.257 2.536 50 0 in-vitro AFAARN CC(C)(C)C(=O)C1CCCC1 37464254 171064387 /nfs/dbraw/zinc/06/43/87/171064387.db2.gz HRIBVEIAEQUHHK-UHFFFAOYSA-N 0 0 154.253 2.792 50 0 AFAARN CC(=O)CCC1CCCCC1 37479122 171064644 /nfs/dbraw/zinc/06/46/44/171064644.db2.gz IRQGFFDNBUXBLR-UHFFFAOYSA-N 0 0 154.253 2.936 50 0 in-vitro AFAARN Nc1ccc(Cl)cc1-n1cccc1 37483996 171064679 /nfs/dbraw/zinc/06/46/79/171064679.db2.gz QOKNVTYZFLBMCY-UHFFFAOYSA-N 0 0 192.649 2.713 50 0 in-vitro AFAARN Oc1cccc(Oc2ccncc2)c1 37674657 171065653 /nfs/dbraw/zinc/06/56/53/171065653.db2.gz NTTLFLJSHFIPGC-UHFFFAOYSA-N 0 0 187.198 2.580 50 0 in-vitro AFAARN Oc1cccc(Oc2nccs2)c1 37674653 171065826 /nfs/dbraw/zinc/06/58/26/171065826.db2.gz ZPFLNBQPKNZVGY-UHFFFAOYSA-N 0 0 193.227 2.641 50 0 in-vitro AFAARN Cc1ccccc1SCC(C)(C)O 37697360 171065908 /nfs/dbraw/zinc/06/59/08/171065908.db2.gz QRDXDGQIIPFHHA-UHFFFAOYSA-N 0 0 196.315 2.858 50 0 AFAARN Clc1nc(Br)cs1 38276479 171068846 /nfs/dbraw/zinc/06/88/46/171068846.db2.gz MVMBHCWTANPPTC-UHFFFAOYSA-N 0 0 198.472 2.559 50 0 in-vitro AFAARN CC(C)=CC(=O)Nc1ccccc1 38337917 171069124 /nfs/dbraw/zinc/06/91/24/171069124.db2.gz RINIQJLZLHTWKN-UHFFFAOYSA-N 0 0 175.231 2.591 50 0 AFAARN O=Cc1ccccc1CC(F)(F)F 38416357 171069388 /nfs/dbraw/zinc/06/93/88/171069388.db2.gz CEKKMSUOUICUDO-UHFFFAOYSA-N 0 0 188.148 2.604 50 0 AFAARN CCOC(=O)C[C@@H](C)C(C)(C)C 38583241 171070022 /nfs/dbraw/zinc/07/00/22/171070022.db2.gz OWFILQFKUKAHSY-MRVPVSSYSA-N 0 0 172.268 2.622 50 0 AFAARN Fc1cc(Cl)cnc1Cl 38528619 171070086 /nfs/dbraw/zinc/07/00/86/171070086.db2.gz UMURTAGJSLLLMZ-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 in-vitro AFAARN CCSC(=O)Nc1ccccc1 39193261 171076845 /nfs/dbraw/zinc/07/68/45/171076845.db2.gz PEAPGRCJXRWBBM-UHFFFAOYSA-N 0 0 181.260 2.972 50 0 AFAARN CCCCc1ccc(C)c(N)c1 39136016 171077042 /nfs/dbraw/zinc/07/70/42/171077042.db2.gz ITYJPGVYIFPALO-UHFFFAOYSA-N 0 0 163.264 2.920 50 0 AFAARN FC(F)(F)Sc1cccnc1 39221726 171077523 /nfs/dbraw/zinc/07/75/23/171077523.db2.gz GHTWJSDDUFAQTK-UHFFFAOYSA-N 0 0 179.166 2.694 50 0 in-vitro AFAARN C/C=C\CP(=O)(OCC)OCC 39252682 171077536 /nfs/dbraw/zinc/07/75/36/171077536.db2.gz KGWLPYVMUWAOJC-DAXSKMNVSA-N 0 0 192.195 2.829 50 0 AFAARN CC(=O)Nc1cc(C)c(C)c(C)c1 39212229 171077701 /nfs/dbraw/zinc/07/77/01/171077701.db2.gz AYPHGQFINZMFCT-UHFFFAOYSA-N 0 0 177.247 2.570 50 0 AFAARN Oc1ccc(C2=CCCC2)cc1 39271520 171078103 /nfs/dbraw/zinc/07/81/03/171078103.db2.gz SIJBXNWCQYSYLK-UHFFFAOYSA-N 0 0 160.216 2.960 50 0 AFAARN Clc1nc(Cl)c2ccoc2n1 39698235 171079908 /nfs/dbraw/zinc/07/99/08/171079908.db2.gz RJHMENBSHWUDOO-UHFFFAOYSA-N 0 0 189.001 2.530 50 0 in-vitro AFAARN Cc1ccc2[nH]c(Cl)nc2c1C 40448073 171080989 /nfs/dbraw/zinc/08/09/89/171080989.db2.gz DPZKIQWKLGXXOG-UHFFFAOYSA-N 0 0 180.638 2.833 50 0 AFAARN CC(C)c1ccn2ncnc(Cl)c12 40448452 171081080 /nfs/dbraw/zinc/08/10/80/171081080.db2.gz QDBLQKDCZMHEPJ-UHFFFAOYSA-N 0 0 195.653 2.506 50 0 AFAARN Clc1nc(Cl)c2occc2n1 40448731 171081160 /nfs/dbraw/zinc/08/11/60/171081160.db2.gz OTFDNOQBJWBJJM-UHFFFAOYSA-N 0 0 189.001 2.530 50 0 in-vitro AFAARN Brc1cc(C2CC2)ccn1 42750203 171086441 /nfs/dbraw/zinc/08/64/41/171086441.db2.gz WJNHPKZALJVWQU-UHFFFAOYSA-N 0 0 198.063 2.722 50 0 in-vitro AFAARN CCCCCCC(=O)c1ncco1 43210509 171087214 /nfs/dbraw/zinc/08/72/14/171087214.db2.gz HOONPSQWBIMKBQ-UHFFFAOYSA-N 0 0 181.235 2.828 50 0 AFAARN O=c1cc(C(F)F)oc(C(F)F)c1 43463517 171087868 /nfs/dbraw/zinc/08/78/68/171087868.db2.gz BWIYIIBQPCMSQU-UHFFFAOYSA-N 0 0 196.099 2.515 50 0 in-vitro AFAARN ClC(Cl)(Cl)Br 43426944 171088164 /nfs/dbraw/zinc/08/81/64/171088164.db2.gz XNNQFQFUQLJSQT-UHFFFAOYSA-N 0 0 198.274 2.709 50 0 in-vitro AFAARN c1csc(CCC2=NCCS2)c1 44123750 171088641 /nfs/dbraw/zinc/08/86/41/171088641.db2.gz NGNGUCMPFDEVIJ-UHFFFAOYSA-N 0 0 197.328 2.826 50 0 AFAARN ClC(Cl)(Cl)c1cccnc1 39328255 171088697 /nfs/dbraw/zinc/08/86/97/171088697.db2.gz QMDKBCLEIGIEBO-UHFFFAOYSA-N 0 0 196.464 2.908 50 0 AFAARN Brc1ccc(C2CC2)cn1 44120534 171088960 /nfs/dbraw/zinc/08/89/60/171088960.db2.gz WCHBRVOAPMMHIR-UHFFFAOYSA-N 0 0 198.063 2.722 50 0 in-vitro AFAARN Brc1ccc(C2CC2)nc1 44121366 171089202 /nfs/dbraw/zinc/08/92/02/171089202.db2.gz WLJWEZIWWHAIEM-UHFFFAOYSA-N 0 0 198.063 2.722 50 0 in-vitro AFAARN FC(F)(F)c1nccc2[nH]ccc12 44700155 171091450 /nfs/dbraw/zinc/09/14/50/171091450.db2.gz DRULXHMYLHRVMO-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 in-vitro AFAARN Oc1cccc2c(F)cccc12 44681025 171091747 /nfs/dbraw/zinc/09/17/47/171091747.db2.gz KMQITEWKYHQQHH-UHFFFAOYSA-N 0 0 162.163 2.685 50 0 AFAARN Cc1ccccc1[C@H](N)C(F)(F)F 45206686 171092409 /nfs/dbraw/zinc/09/24/09/171092409.db2.gz HBPCGCQLMHJYHR-QMMMGPOBSA-N 0 0 189.180 2.557 50 0 in-vitro AFAARN Cc1ccccc1[C@@H](N)C(F)(F)F 45206687 171092431 /nfs/dbraw/zinc/09/24/31/171092431.db2.gz HBPCGCQLMHJYHR-MRVPVSSYSA-N 0 0 189.180 2.557 50 0 in-vitro AFAARN Fc1cc(F)c(OC(F)F)c(F)c1 47203401 171093405 /nfs/dbraw/zinc/09/34/05/171093405.db2.gz AXFIFHMLFKEWIJ-UHFFFAOYSA-N 0 0 198.090 2.705 50 0 AFAARN CC(=O)CCC1CCCC1 48733096 171094040 /nfs/dbraw/zinc/09/40/40/171094040.db2.gz YRLAELHRQPTDAX-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN CC(C)C(=O)Cc1cc(F)cc(F)c1 49348187 171094345 /nfs/dbraw/zinc/09/43/45/171094345.db2.gz BBXVNPRZOAECMC-UHFFFAOYSA-N 0 0 198.212 2.732 50 0 AFAARN BrC1=Cc2ccccc2C1 49588436 171094634 /nfs/dbraw/zinc/09/46/34/171094634.db2.gz CCUYEVNCRQDQRF-UHFFFAOYSA-N 0 0 195.059 2.979 50 0 in-vitro AFAARN Nc1ccc(Cl)cc1OC(F)F 51608987 171097334 /nfs/dbraw/zinc/09/73/34/171097334.db2.gz FFXMBGSSJPLQGP-UHFFFAOYSA-N 0 0 193.580 2.524 50 0 in-vitro AFAARN FC(F)=C(Cl)Cl 56960511 171099881 /nfs/dbraw/zinc/09/98/81/171099881.db2.gz QDGONURINHVBEW-UHFFFAOYSA-N 0 0 132.924 2.530 50 0 in-vitro AFAARN OC1(c2cc(F)cc(F)c2)CCCC1 55190186 171100402 /nfs/dbraw/zinc/10/04/02/171100402.db2.gz JNAXQTFDMYBFMW-UHFFFAOYSA-N 0 0 198.212 2.726 50 0 in-vitro AFAARN CC(C)=CC(=O)NC1CCCCCC1 58246605 171100601 /nfs/dbraw/zinc/10/06/01/171100601.db2.gz KAVCKTKFDKPYFE-UHFFFAOYSA-N 0 0 195.306 2.792 50 0 AFAARN CC[C@@H](C)C(=O)N(C)C1CCCCC1 58430755 171100634 /nfs/dbraw/zinc/10/06/34/171100634.db2.gz HZBIBTFINCACFH-SNVBAGLBSA-N 0 0 197.322 2.824 50 0 AFAARN C/C=C\CCCC 57988135 171100661 /nfs/dbraw/zinc/10/06/61/171100661.db2.gz OTTZHAVKAVGASB-HYXAFXHYSA-N 0 0 98.189 2.753 50 0 in-vitro AFAARN C=Cc1cc(F)c(F)c(F)c1 59087046 171101673 /nfs/dbraw/zinc/10/16/73/171101673.db2.gz SBZYGHMGBOZTOU-UHFFFAOYSA-N 0 0 158.122 2.747 50 0 in-vitro AFAARN Fc1ccc(C2CC2)cc1 59115721 171101817 /nfs/dbraw/zinc/10/18/17/171101817.db2.gz ZDBHNCUQFBFMFS-UHFFFAOYSA-N 0 0 136.169 2.703 50 0 in-vitro AFAARN C=Cc1cc(F)ccc1F 59796739 171102314 /nfs/dbraw/zinc/10/23/14/171102314.db2.gz DSIWLDCXHHMNQL-UHFFFAOYSA-N 0 0 140.132 2.608 50 0 in-vitro AFAARN Nc1ccc(Cl)c2ccoc12 62498564 171103059 /nfs/dbraw/zinc/10/30/59/171103059.db2.gz UVCBVZYKKALUNS-UHFFFAOYSA-N 0 0 167.595 2.668 50 0 in-vitro AFAARN CNc1ccc(Cl)c2ncccc12 62796889 171103479 /nfs/dbraw/zinc/10/34/79/171103479.db2.gz HFLUJZGFSBKHQO-UHFFFAOYSA-N 0 0 192.649 2.930 50 0 AFAARN BrC1=CCCCC1 63363105 171104246 /nfs/dbraw/zinc/10/42/46/171104246.db2.gz QBUMXSSCYUMVAW-UHFFFAOYSA-N 0 0 161.042 2.839 50 0 in-vitro AFAARN FC(F)(F)/C(Cl)=C/Cl 64370179 171104257 /nfs/dbraw/zinc/10/42/57/171104257.db2.gz ZHJBJVPTRJNNIK-UPHRSURJSA-N 0 0 164.941 2.868 50 0 in-vitro AFAARN Fc1ccc(C(F)F)cc1 63926328 171104294 /nfs/dbraw/zinc/10/42/94/171104294.db2.gz MGTAAMDWKNWRSS-UHFFFAOYSA-N 0 0 146.111 2.763 50 0 in-vitro AFAARN C=Cc1cc(F)cc(F)c1 64219829 171104306 /nfs/dbraw/zinc/10/43/06/171104306.db2.gz GLJPFZKCYYDBIQ-UHFFFAOYSA-N 0 0 140.132 2.608 50 0 in-vitro AFAARN BrC1=C[C@H]2CC[C@@H]1C2 63363109 171104338 /nfs/dbraw/zinc/10/43/38/171104338.db2.gz YFZLLLGFQCVYCK-NTSWFWBYSA-N 0 0 173.053 2.695 50 0 AFAARN BrC1=C[C@@H]2CC[C@H]1C2 63363108 171104348 /nfs/dbraw/zinc/10/43/48/171104348.db2.gz YFZLLLGFQCVYCK-RITPCOANSA-N 0 0 173.053 2.695 50 0 AFAARN Fc1ccc(C(F)F)c(F)c1 63926209 171104350 /nfs/dbraw/zinc/10/43/50/171104350.db2.gz AGQSCHMIJQCTJU-UHFFFAOYSA-N 0 0 164.101 2.902 50 0 in-vitro AFAARN FC(Cl)=C(Cl)Cl 63148464 171104400 /nfs/dbraw/zinc/10/44/00/171104400.db2.gz LFMIQNJMJJKICW-UHFFFAOYSA-N 0 0 149.379 2.799 50 0 in-vitro AFAARN FC(F)=C(Cl)Br 63146230 171104433 /nfs/dbraw/zinc/10/44/33/171104433.db2.gz NBYWEYFBDHRDOS-UHFFFAOYSA-N 0 0 177.375 2.686 50 0 in-vitro AFAARN FC(F)(F)/C(Cl)=C\Cl 66322061 171104577 /nfs/dbraw/zinc/10/45/77/171104577.db2.gz ZHJBJVPTRJNNIK-OWOJBTEDSA-N 0 0 164.941 2.868 50 0 AFAARN Nc1ccc(Cl)c(-c2cnco2)c1 66054823 171104627 /nfs/dbraw/zinc/10/46/27/171104627.db2.gz KQODRCWCBWVUQX-UHFFFAOYSA-N 0 0 194.621 2.577 50 0 in-vitro AFAARN O=Cc1ccc(Cl)c2cccnc12 68590208 171104802 /nfs/dbraw/zinc/10/48/02/171104802.db2.gz OEPSEQPKHWYRFR-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN O=Cc1ccc(Cl)c(Cl)c1F 67802842 171104818 /nfs/dbraw/zinc/10/48/18/171104818.db2.gz BAJUBGNFUBFAEF-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 AFAARN FC(F)(F)c1n[nH]c2ccccc12 66338889 171104984 /nfs/dbraw/zinc/10/49/84/171104984.db2.gz PJVACBOIQLBALV-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN Fc1c(C(F)F)ccnc1Cl 66323299 171105124 /nfs/dbraw/zinc/10/51/24/171105124.db2.gz KXJSIJWAANCHGT-UHFFFAOYSA-N 0 0 181.544 2.812 50 0 in-vitro AFAARN Fc1ccc(C(F)F)cc1F 66323380 171105181 /nfs/dbraw/zinc/10/51/81/171105181.db2.gz UTOWIQSPHDVGDF-UHFFFAOYSA-N 0 0 164.101 2.902 50 0 in-vitro AFAARN Clc1nc(C2CC2)cs1 68911504 171105346 /nfs/dbraw/zinc/10/53/46/171105346.db2.gz WDXDGXOFFQYIEP-UHFFFAOYSA-N 0 0 159.641 2.674 50 0 AFAARN Nc1ccc(Cl)c(OC(F)F)c1 69635170 171105649 /nfs/dbraw/zinc/10/56/49/171105649.db2.gz SUVIQAGOOXDQMH-UHFFFAOYSA-N 0 0 193.580 2.524 50 0 in-vitro AFAARN Nc1ccc(Cl)c(OCC2CC2)c1 69635115 171105653 /nfs/dbraw/zinc/10/56/53/171105653.db2.gz HUESKYBITFJHAL-UHFFFAOYSA-N 0 0 197.665 2.711 50 0 AFAARN Brc1ccc2c(c1)CC2 71251215 171106375 /nfs/dbraw/zinc/10/63/75/171106375.db2.gz GMHHTGYHERDNLO-UHFFFAOYSA-N 0 0 183.048 2.548 50 0 in-vitro AFAARN ClC1(Cl)CCC[C@H]2C[C@H]21 71782798 171108367 /nfs/dbraw/zinc/10/83/67/171108367.db2.gz MDFVNTKXKMMRJJ-NTSWFWBYSA-N 0 0 165.063 2.980 50 0 in-vitro AFAARN C/C=C\[C@@H](C)CC 71775222 171108384 /nfs/dbraw/zinc/10/83/84/171108384.db2.gz MBNDKEPQUVZHCM-NGAMADIESA-N 0 0 98.189 2.609 50 0 AFAARN Clc1ccc(C2CC2)cn1 71788864 171108422 /nfs/dbraw/zinc/10/84/22/171108422.db2.gz YOUPEUGFZZDECQ-UHFFFAOYSA-N 0 0 153.612 2.612 50 0 in-vitro AFAARN FC(F)/C(Cl)=C/Cl 71782807 171108453 /nfs/dbraw/zinc/10/84/53/171108453.db2.gz NZZOIMNOBUBWKQ-UPHRSURJSA-N 0 0 146.951 2.571 50 0 AFAARN ClC1(Cl)CCC[C@@H]2C[C@@H]21 71782797 171108462 /nfs/dbraw/zinc/10/84/62/171108462.db2.gz MDFVNTKXKMMRJJ-RITPCOANSA-N 0 0 165.063 2.980 50 0 in-vitro AFAARN O=c1cc(-c2cccc(Cl)c2)[nH]o1 71976571 171108704 /nfs/dbraw/zinc/10/87/04/171108704.db2.gz ROFJIKUAVLOYFV-UHFFFAOYSA-N 0 0 195.605 2.701 50 0 AFAARN CC/C=C\C(C)(C)C 72099246 171109069 /nfs/dbraw/zinc/10/90/69/171109069.db2.gz JPLZSSHKQZJYTJ-SREVYHEPSA-N 0 0 112.216 2.999 50 0 in-vitro AFAARN Oc1ccc(C2CCC2)cc1 72193143 171109156 /nfs/dbraw/zinc/10/91/56/171109156.db2.gz XMXPDEJQBGESQI-UHFFFAOYSA-N 0 0 148.205 2.660 50 0 in-vitro AFAARN CC/C=C/[C@@H](C)CC 72099268 171109621 /nfs/dbraw/zinc/10/96/21/171109621.db2.gz YMNTZRCUPAYGLG-CZEYKFRCSA-N 0 0 112.216 2.999 50 0 in-vitro AFAARN CC(C)=C(C)C(=O)Nc1ccccc1 75106439 171111886 /nfs/dbraw/zinc/11/18/86/171111886.db2.gz UAVXKFAXBJHRBZ-UHFFFAOYSA-N 0 0 189.258 2.981 50 0 AFAARN O=Cc1cccc(OCC2CCC2)c1 78404199 171120182 /nfs/dbraw/zinc/12/01/82/171120182.db2.gz IICVGWFEIFIMDC-UHFFFAOYSA-N 0 0 190.242 2.678 50 0 AFAARN O=Cc1cccc(CC(F)(F)F)c1 78240679 171120333 /nfs/dbraw/zinc/12/03/33/171120333.db2.gz OSUXZCYXCQPRGJ-UHFFFAOYSA-N 0 0 188.148 2.604 50 0 AFAARN CC/C=C/C(F)(F)F 78365243 171120461 /nfs/dbraw/zinc/12/04/61/171120461.db2.gz LTCNHAYYQPIMNJ-ONEGZZNKSA-N 0 0 124.105 2.515 50 0 in-vitro AFAARN COc1ccc2[nH]c3c(c2c1)CCC3 78675694 171120555 /nfs/dbraw/zinc/12/05/55/171120555.db2.gz HONJGUSMTAVGKM-UHFFFAOYSA-N 0 0 187.242 2.665 50 0 in-vitro AFAARN C/C=C/C(=O)Nc1ccc(C)cc1 3199742 171120690 /nfs/dbraw/zinc/12/06/90/171120690.db2.gz XNWDBJZLMLTKTC-ONEGZZNKSA-N 0 0 175.231 2.510 50 0 AFAARN O=Cc1ccc(C2CCC2)cc1 82062679 171121125 /nfs/dbraw/zinc/12/11/25/171121125.db2.gz UBLPGLPKDLRMKI-UHFFFAOYSA-N 0 0 160.216 2.767 50 0 in-vitro AFAARN O=Cc1ccc(CC(F)(F)F)cc1 82391518 171121513 /nfs/dbraw/zinc/12/15/13/171121513.db2.gz PCYNRZZHBBBWCC-UHFFFAOYSA-N 0 0 188.148 2.604 50 0 AFAARN O=Cc1ccc(C(F)(F)F)s1 82396812 171122363 /nfs/dbraw/zinc/12/23/63/171122363.db2.gz DIFPFGFTRSMNNU-UHFFFAOYSA-N 0 0 180.150 2.579 50 0 in-vitro AFAARN Cc1ccc2[nH]c(C=O)cc2c1C 82399716 171122771 /nfs/dbraw/zinc/12/27/71/171122771.db2.gz QEBPEMKFXKLTMH-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 in-vitro AFAARN c1ccc2c(C3CCC3)n[nH]c2c1 148737173 344058597 /nfs/dbraw/zinc/05/85/97/344058597.db2.gz SMVZQNSTJYSVGK-UHFFFAOYSA-N 0 0 172.231 2.830 50 0 AFAARN Cc1ccc2[nH]c3c(c2c1)CC(=O)CC3 83722931 171130479 /nfs/dbraw/zinc/13/04/79/171130479.db2.gz CPHXFGFDYFXNFQ-UHFFFAOYSA-N 0 0 199.253 2.534 50 0 in-vitro AFAARN OCC1(Cc2ccc(Cl)cc2)CC1 85037432 171131593 /nfs/dbraw/zinc/13/15/93/171131593.db2.gz UUIIQBKUMVZFAZ-UHFFFAOYSA-N 0 0 196.677 2.655 50 0 in-vitro AFAARN CC(C)c1cccc2ccc[n+]([O-])c12 86012850 171132475 /nfs/dbraw/zinc/13/24/75/171132475.db2.gz LYLSTLGFFOQSKE-UHFFFAOYSA-N 0 0 187.242 2.597 50 0 AFAARN Clc1nc2c(Cl)cccc2[nH]1 85398988 171132614 /nfs/dbraw/zinc/13/26/14/171132614.db2.gz OWIRVNDMYDSKIJ-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 AFAARN Oc1ccc(F)cc1-c1cscn1 85389637 171132625 /nfs/dbraw/zinc/13/26/25/171132625.db2.gz FRNRLTSGOQVABL-UHFFFAOYSA-N 0 0 195.218 2.655 50 0 in-vitro AFAARN Oc1cccc(Oc2cccnc2)c1 88613714 171133180 /nfs/dbraw/zinc/13/31/80/171133180.db2.gz QVWXYGODQAUYHG-UHFFFAOYSA-N 0 0 187.198 2.580 50 0 in-vitro AFAARN Fc1c(Cl)ccc2cc[nH]c12 89209134 171134091 /nfs/dbraw/zinc/13/40/91/171134091.db2.gz OPEAQMMQYFSXKX-UHFFFAOYSA-N 0 0 169.586 2.960 50 0 in-vitro AFAARN Fc1cc(Cl)nc(Cl)c1 91252228 171134410 /nfs/dbraw/zinc/13/44/10/171134410.db2.gz CQSPGXVZLJXXPL-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 AFAARN Oc1c(F)cc(C(F)(F)F)cc1F 91252062 171134753 /nfs/dbraw/zinc/13/47/53/171134753.db2.gz DYSIHTLTKLQXFN-UHFFFAOYSA-N 0 0 198.090 2.689 50 0 AFAARN c1cnc2[nH]c(C3CCC3)cc2c1 91690297 171134820 /nfs/dbraw/zinc/13/48/20/171134820.db2.gz ZYIUZWKLXOVOQL-UHFFFAOYSA-N 0 0 172.231 2.830 50 0 AFAARN Clc1nc(-c2ccccc2)co1 91695843 171135593 /nfs/dbraw/zinc/13/55/93/171135593.db2.gz WZZRJXYIRGYIKA-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 in-vitro AFAARN O=Cc1cccc(C2CCC2)c1 95699078 171136626 /nfs/dbraw/zinc/13/66/26/171136626.db2.gz BYOYDAYYZRCFAQ-UHFFFAOYSA-N 0 0 160.216 2.767 50 0 AFAARN Cc1ccnc(C(C)(F)F)c1 95704692 171136914 /nfs/dbraw/zinc/13/69/14/171136914.db2.gz HWLQXIHEWAKVBC-UHFFFAOYSA-N 0 0 157.163 2.502 50 0 AFAARN Fc1cc(Cl)cc(C(F)(F)F)n1 95761972 171138982 /nfs/dbraw/zinc/13/89/82/171138982.db2.gz NNZZJPHSGMVJMT-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN O=Cc1ccc(Cl)c(F)c1Cl 95836209 171139713 /nfs/dbraw/zinc/13/97/13/171139713.db2.gz SABAFIAZCVXLNN-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN C=Cc1ccccc1CC 59511929 171140033 /nfs/dbraw/zinc/14/00/33/171140033.db2.gz VTPNYMSKBPZSTF-UHFFFAOYSA-N 0 0 132.206 2.892 50 0 AFAARN Fc1ccc(C23CC(C2)C3)cc1 95922834 171140761 /nfs/dbraw/zinc/14/07/61/171140761.db2.gz MHODNSOEEVPBPS-UHFFFAOYSA-N 0 0 162.207 2.877 50 0 AFAARN O=S=Nc1ccc(F)c(Cl)c1 96032129 171140848 /nfs/dbraw/zinc/14/08/48/171140848.db2.gz MJLZAWSFJRLVPT-UHFFFAOYSA-N 0 0 191.614 2.507 50 0 AFAARN Fc1cc(Cl)c(C(F)(F)F)cn1 96300704 171140881 /nfs/dbraw/zinc/14/08/81/171140881.db2.gz XSPVRBOLPGXECP-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 in-vitro AFAARN CC(C)c1cccc(N=S=O)c1 96032116 171140918 /nfs/dbraw/zinc/14/09/18/171140918.db2.gz WORBBQZSKGRTAL-UHFFFAOYSA-N 0 0 181.260 2.838 50 0 AFAARN Fc1cc(Cl)c2[nH]ccc2c1 96321114 171141239 /nfs/dbraw/zinc/14/12/39/171141239.db2.gz JNIKEWVPWIHUOG-UHFFFAOYSA-N 0 0 169.586 2.960 50 0 in-vitro AFAARN O=S=Nc1ccc(F)cc1Cl 96032130 171141313 /nfs/dbraw/zinc/14/13/13/171141313.db2.gz RYLIAAMXAGJKAZ-UHFFFAOYSA-N 0 0 191.614 2.507 50 0 AFAARN c1ccc(CCOc2ccccn2)cc1 97139624 171142464 /nfs/dbraw/zinc/14/24/64/171142464.db2.gz NHTPZQNOKWDYQN-UHFFFAOYSA-N 0 0 199.253 2.703 50 0 AFAARN CCC/C=C/C(F)(F)F 98210405 171143103 /nfs/dbraw/zinc/14/31/03/171143103.db2.gz RDOOLLOGNZMZOZ-SNAWJCMRSA-N 0 0 138.132 2.905 50 0 AFAARN Oc1ccc(Cl)cc1-c1ccno1 100002813 171143178 /nfs/dbraw/zinc/14/31/78/171143178.db2.gz AAJXJLYUWKMQNO-UHFFFAOYSA-N 0 0 195.605 2.701 50 0 in-vitro AFAARN C[C@H]1CC[C@@H](C)CC1 100020848 171143329 /nfs/dbraw/zinc/14/33/29/171143329.db2.gz QRMPKOFEUHIBNM-ZKCHVHJHSA-N 0 0 112.216 2.833 50 0 AFAARN F[C@H]1C2C[C@@H]3C[C@H](C2)CC1(F)C3 100814091 171145357 /nfs/dbraw/zinc/14/53/57/171145357.db2.gz ZFOWGCVSVBFAMK-ZYXJHOAFSA-N 0 0 172.218 2.873 50 0 AFAARN COC1=NC(C)=CC=CC[C@H]1C 45027745 171152661 /nfs/dbraw/zinc/15/26/61/171152661.db2.gz ZJAIDEXXPHUMRM-MRVPVSSYSA-N 0 0 165.236 2.531 50 0 AFAARN Fc1cc(F)c(Cl)cc1F 111336684 171153415 /nfs/dbraw/zinc/15/34/15/171153415.db2.gz PVLLRVLANBOYGO-UHFFFAOYSA-N 0 0 166.529 2.757 50 0 AFAARN CC(C)(O)[C@H]1CC[C@@H](C)CC1 111861475 171153620 /nfs/dbraw/zinc/15/36/20/171153620.db2.gz UODXCYZDMHPIJE-KYZUINATSA-N 0 0 156.269 2.584 50 0 AFAARN COC1=NC(C)=CC(C)=C[C@H](C)C1 101036229 171155089 /nfs/dbraw/zinc/15/50/89/171155089.db2.gz RKMPFRSYFABYKS-VIFPVBQESA-N 0 0 179.263 2.921 50 0 AFAARN Oc1cc(C(F)(F)F)c(F)cc1F 238728055 171156929 /nfs/dbraw/zinc/15/69/29/171156929.db2.gz ZVRXLZAJKACJDR-UHFFFAOYSA-N 0 0 198.090 2.689 50 0 AFAARN Oc1cccc(SCC2CC2)c1 128224607 171157804 /nfs/dbraw/zinc/15/78/04/171157804.db2.gz VTUIFMVWQCDXGO-UHFFFAOYSA-N 0 0 180.272 2.894 50 0 AFAARN CCOc1ccc(F)cc1C 129316252 171158809 /nfs/dbraw/zinc/15/88/09/171158809.db2.gz HUEGCPXWRHMZIR-UHFFFAOYSA-N 0 0 154.184 2.533 50 0 AFAARN c1ccc(C23CC(C2)C3)cc1 138938847 171160119 /nfs/dbraw/zinc/16/01/19/171160119.db2.gz QEWRLQJVHCDTOM-UHFFFAOYSA-N 0 0 144.217 2.738 50 0 AFAARN CC(=O)CSc1ccc(C)cc1C 35184581 171161636 /nfs/dbraw/zinc/16/16/36/171161636.db2.gz MLSMAXJAGKTYIJ-UHFFFAOYSA-N 0 0 194.299 2.985 50 0 AFAARN CC(C)=C1CCC(C)(O)CC1 2034648 171161843 /nfs/dbraw/zinc/16/18/43/171161843.db2.gz NNRLDGQZIVUQTE-UHFFFAOYSA-N 0 0 154.253 2.648 50 0 endogenous,in-man AFAARN CC(C)/C=C1\CCCC[C@@H]1O 2255580 171163396 /nfs/dbraw/zinc/16/33/96/171163396.db2.gz BEIUAJCAQMAUGU-PCYYEKQGSA-N 0 0 154.253 2.504 50 0 AFAARN CN1CCC/C1=C1/C=Nc2ccccc21 101922312 171163874 /nfs/dbraw/zinc/16/38/74/171163874.db2.gz HNNADWWHLOZSTI-ACCUITESSA-N 0 0 198.269 2.839 50 0 AFAARN COc1ccc(O)cc1C(C)(C)C 56481 171163907 /nfs/dbraw/zinc/16/39/07/171163907.db2.gz IMOYOUMVYICGCA-UHFFFAOYSA-N 0 0 180.247 2.698 50 0 biogenic,in-man AFAARN C[Si](C)(C)[C@@H]1CCCC[C@@H]1O 169828525 171165833 /nfs/dbraw/zinc/16/58/33/171165833.db2.gz FVZWRQLLXORVQJ-DTWKUNHWSA-N 0 0 172.344 2.630 50 0 AFAARN C[Si](C)(C)[C@H]1CCCC[C@@H]1O 169828528 171165874 /nfs/dbraw/zinc/16/58/74/171165874.db2.gz FVZWRQLLXORVQJ-IUCAKERBSA-N 0 0 172.344 2.630 50 0 AFAARN C[Si](C)(C)c1c(F)cccc1F 169816106 171165978 /nfs/dbraw/zinc/16/59/78/171165978.db2.gz SKXITAOLMMHTSA-UHFFFAOYSA-N 0 0 186.277 2.510 50 0 AFAARN C=C(Br)[Si](C)(C)C 169875925 171165980 /nfs/dbraw/zinc/16/59/80/171165980.db2.gz VVDJVCJVVHHCIB-UHFFFAOYSA-N 0 0 179.133 2.772 50 0 AFAARN C[Si](C)(C)C1=CC=CC1 169744155 171165985 /nfs/dbraw/zinc/16/59/85/171165985.db2.gz VHTUUTHYXRLKLY-UHFFFAOYSA-N 0 0 138.286 2.750 50 0 AFAARN Fc1cc(Cl)cc2ncoc12 169805147 171166000 /nfs/dbraw/zinc/16/60/00/171166000.db2.gz DZCBTIMKSOIZRT-UHFFFAOYSA-N 0 0 171.558 2.620 50 0 AFAARN Fc1cc(Cl)c2ocnc2c1 169805145 171166058 /nfs/dbraw/zinc/16/60/58/171166058.db2.gz AKBCOWNLNHXJEP-UHFFFAOYSA-N 0 0 171.558 2.620 50 0 AFAARN C[Si](C)(C)c1ccc(Cl)cc1 169876669 171166095 /nfs/dbraw/zinc/16/60/95/171166095.db2.gz LCQUSGXMZKOTPG-UHFFFAOYSA-N 0 0 184.742 2.885 50 0 AFAARN C[Si](C)(C)[C@@H]1CCCC[C@H]1O 169828530 171166117 /nfs/dbraw/zinc/16/61/17/171166117.db2.gz FVZWRQLLXORVQJ-RKDXNWHRSA-N 0 0 172.344 2.630 50 0 AFAARN C[Si](C)(C)/C=C/Br 170154204 171166164 /nfs/dbraw/zinc/16/61/64/171166164.db2.gz FKXCNOSKBLGEMQ-SNAWJCMRSA-N 0 0 179.133 2.772 50 0 AFAARN C[Si](C)(C)[C@H]1CCCC[C@H]1O 169828533 171166225 /nfs/dbraw/zinc/16/62/25/171166225.db2.gz FVZWRQLLXORVQJ-BDAKNGLRSA-N 0 0 172.344 2.630 50 0 AFAARN c1ccc(CCCc2ccncc2)nc1 15781978 171167588 /nfs/dbraw/zinc/16/75/88/171167588.db2.gz BXWJUORVYMIJPC-UHFFFAOYSA-N 0 0 198.269 2.652 50 0 AFAARN Fc1cc(Cl)cc2[nH]ccc12 14983324 171167639 /nfs/dbraw/zinc/16/76/39/171167639.db2.gz AXUAWQLKXCWJDV-UHFFFAOYSA-N 0 0 169.586 2.960 50 0 in-vitro AFAARN CC[Si](CC)CC 195814890 171169888 /nfs/dbraw/zinc/16/98/88/171169888.db2.gz QXTIBZLKQPJVII-UHFFFAOYSA-N 0 0 115.272 2.541 50 0 AFAARN C[Si](C)(C)c1cccc(Cl)c1 195781815 171170086 /nfs/dbraw/zinc/17/00/86/171170086.db2.gz RFHFJBBKFUKWTC-UHFFFAOYSA-N 0 0 184.742 2.885 50 0 AFAARN C[Si](C)(C)Nc1ccccc1 195764423 171170499 /nfs/dbraw/zinc/17/04/99/171170499.db2.gz IPJPAQIHUIKFLV-UHFFFAOYSA-N 0 0 165.312 2.933 50 0 AFAARN c1cnc2[nH]c(-c3ccncc3)cc2c1 19346957 171171579 /nfs/dbraw/zinc/17/15/79/171171579.db2.gz FMTVHJPKGPODLF-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN c1cc(C2CC2)cs1 82411516 171172509 /nfs/dbraw/zinc/17/25/09/171172509.db2.gz VJZURLOLAINIDN-UHFFFAOYSA-N 0 0 124.208 2.626 50 0 AFAARN CCO/C=C/c1ccccc1 1664512 171172902 /nfs/dbraw/zinc/17/29/02/171172902.db2.gz FZHNODDFDJBMAS-CMDGGOBGSA-N 0 0 148.205 2.694 50 0 AFAARN Fc1cc(F)c2cnccc2c1 82767265 171175052 /nfs/dbraw/zinc/17/50/52/171175052.db2.gz TUURPHCVSJQJIQ-UHFFFAOYSA-N 0 0 165.142 2.513 50 0 in-vitro AFAARN Fc1cc(F)c2ccncc2c1 82767266 171175120 /nfs/dbraw/zinc/17/51/20/171175120.db2.gz OQHBWMGAXHCNLT-UHFFFAOYSA-N 0 0 165.142 2.513 50 0 AFAARN CC(=O)c1ccc(C2N=NN=N2)cc1 215891724 171180736 /nfs/dbraw/zinc/18/07/36/171180736.db2.gz ACFUNIVIZORNDJ-UHFFFAOYSA-N 0 0 188.190 2.721 50 0 AFAARN O=C(/C=C/c1ccccc1)n1cccc1 13397390 171183776 /nfs/dbraw/zinc/18/37/76/171183776.db2.gz HDEBNIVZHWCOPZ-CMDGGOBGSA-N 0 0 197.237 2.842 50 0 biogenic AFAARN CC(C)CC(=O)C=C(O)CC(C)C 32155220 171184237 /nfs/dbraw/zinc/18/42/37/171184237.db2.gz GJMUCDMIIVSROW-UHFFFAOYSA-N 0 0 184.279 2.607 50 0 AFAARN O=c1ccc(Cl)c2[nH]cccc1-2 34616867 171184863 /nfs/dbraw/zinc/18/48/63/171184863.db2.gz LGZBUFQPQHITMV-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN COC(=O)c1c(C)oc2ccccc12 238323094 171186379 /nfs/dbraw/zinc/18/63/79/171186379.db2.gz GTGIHJQRQOLTCK-UHFFFAOYSA-N 0 0 190.198 2.528 50 0 in-vitro AFAARN Fc1ccc(C(F)(F)F)[nH]c1=S 238626963 171186737 /nfs/dbraw/zinc/18/67/37/171186737.db2.gz OQTNMRPCEYXSDS-UHFFFAOYSA-N 0 0 197.156 2.528 50 0 AFAARN CCCCCCOC(=O)C(C)C 1677781 171188350 /nfs/dbraw/zinc/18/83/50/171188350.db2.gz CYHBDKTZDLSRMY-UHFFFAOYSA-N 0 0 172.268 2.766 50 0 endogenous,in-man AFAARN CC(C)=C1CC(C)(C)C[C@@H]1O 43199269 171189290 /nfs/dbraw/zinc/18/92/90/171189290.db2.gz ROHKEOSQTCKHNW-VIFPVBQESA-N 0 0 154.253 2.504 50 0 AFAARN OC1(C2=CCCS2)CCCCC1 43198849 171189432 /nfs/dbraw/zinc/18/94/32/171189432.db2.gz TUYMBAWAPHGMAK-UHFFFAOYSA-N 0 0 184.304 2.702 50 0 AFAARN ClC1(Cl)[C@H]2CCCCCO[C@@H]21 43214647 171189504 /nfs/dbraw/zinc/18/95/04/171189504.db2.gz DRXBLCCBPAQIAQ-BQBZGAKWSA-N 0 0 195.089 2.749 50 0 AFAARN OC1(C2=CCCO2)CCCCCCC1 43198848 171189583 /nfs/dbraw/zinc/18/95/83/171189583.db2.gz IHXQHMIOXMMMSO-UHFFFAOYSA-N 0 0 196.290 2.766 50 0 AFAARN ClC1(Cl)[C@@H]2CCCCCO[C@H]21 43214648 171189601 /nfs/dbraw/zinc/18/96/01/171189601.db2.gz DRXBLCCBPAQIAQ-RNFRBKRXSA-N 0 0 195.089 2.749 50 0 AFAARN ClC1(Cl)[C@H]2CCCCCO[C@H]21 43214649 171189604 /nfs/dbraw/zinc/18/96/04/171189604.db2.gz DRXBLCCBPAQIAQ-NKWVEPMBSA-N 0 0 195.089 2.749 50 0 AFAARN ClC1(Cl)[C@H]2OCCCCC[C@H]21 43214646 171189624 /nfs/dbraw/zinc/18/96/24/171189624.db2.gz DRXBLCCBPAQIAQ-RQJHMYQMSA-N 0 0 195.089 2.749 50 0 AFAARN CC(C)=C1CC(C)(C)C[C@H]1O 43199270 171189647 /nfs/dbraw/zinc/18/96/47/171189647.db2.gz ROHKEOSQTCKHNW-SECBINFHSA-N 0 0 154.253 2.504 50 0 AFAARN COC1=CCC(C(C)C)=CC1 45071340 171190664 /nfs/dbraw/zinc/19/06/64/171190664.db2.gz PPTRLIZGYIOVAG-UHFFFAOYSA-N 0 0 152.237 2.893 50 0 AFAARN C[C@@H]1CC(C)(C)[C@@H]2CCC(=O)[C@H]12 71786170 171194791 /nfs/dbraw/zinc/19/47/91/171194791.db2.gz HFVKMQZQCXVGLN-NQMVMOMDSA-N 0 0 166.264 2.648 50 0 AFAARN C[C@H]1CC(C)(C)[C@H]2CCC(=O)[C@@H]12 71786255 171194807 /nfs/dbraw/zinc/19/48/07/171194807.db2.gz HFVKMQZQCXVGLN-NRPADANISA-N 0 0 166.264 2.648 50 0 AFAARN CC1(C)[C@H]2CC=CC[C@H]21 71785581 171195076 /nfs/dbraw/zinc/19/50/76/171195076.db2.gz DOFVWVNCEYGKEC-OCAPTIKFSA-N 0 0 122.211 2.609 50 0 AFAARN ClC1(Cl)[C@H]2CCOCCC[C@H]21 71785428 171195150 /nfs/dbraw/zinc/19/51/50/171195150.db2.gz VLASSIPHJPETHI-RQJHMYQMSA-N 0 0 195.089 2.607 50 0 AFAARN c1c2c(cc3c1CCC3)CCC2 71785831 171195288 /nfs/dbraw/zinc/19/52/88/171195288.db2.gz ZVGHRKGPUUKBPP-UHFFFAOYSA-N 0 0 158.244 2.664 50 0 in-vitro AFAARN COC1=NC(C)=C[C@H](C)C=C(C)C1 71785378 171195307 /nfs/dbraw/zinc/19/53/07/171195307.db2.gz ZNONLNWQLHECKK-MRVPVSSYSA-N 0 0 179.263 2.921 50 0 AFAARN CC/C=C/CCOC(=O)[C@H](C)CC 1850745 171196885 /nfs/dbraw/zinc/19/68/85/171196885.db2.gz JKKGTSUICJWEKB-VQCYPWCPSA-N 0 0 184.279 2.932 50 0 endogenous,in-man AFAARN C[Si](C)(C)c1cccc(F)c1F 195846690 171200107 /nfs/dbraw/zinc/20/01/07/171200107.db2.gz KKRXYQBIDGSYLL-UHFFFAOYSA-N 0 0 186.277 2.510 50 0 AFAARN O=C1O[C@@H]2CCCC[C@@H]2C2=C1CCC2 4822813 171204855 /nfs/dbraw/zinc/20/48/55/171204855.db2.gz HOBMHZLNVJLLAO-MWLCHTKSSA-N 0 0 192.258 2.583 50 0 AFAARN O=C1O[C@@H]2CCCC[C@H]2C2=C1CCC2 4822801 171204876 /nfs/dbraw/zinc/20/48/76/171204876.db2.gz HOBMHZLNVJLLAO-GXSJLCMTSA-N 0 0 192.258 2.583 50 0 AFAARN COc1ccccc1CSC 397810 171206718 /nfs/dbraw/zinc/20/67/18/171206718.db2.gz PGQZLJWUJBQLPO-UHFFFAOYSA-N 0 0 168.261 2.558 50 0 AFAARN ClC1(Cl)[C@H]2C=CC=CC[C@@H]21 1669195 171207404 /nfs/dbraw/zinc/20/74/04/171207404.db2.gz LKESAMUKDSQRSS-BQBZGAKWSA-N 0 0 175.058 2.922 50 0 AFAARN ClC1(Cl)[C@@H]2C=CC=CC[C@H]21 1669192 171207475 /nfs/dbraw/zinc/20/74/75/171207475.db2.gz LKESAMUKDSQRSS-RNFRBKRXSA-N 0 0 175.058 2.922 50 0 AFAARN ClC1(Cl)[C@H]2CC=CC=C[C@H]21 1669193 171207546 /nfs/dbraw/zinc/20/75/46/171207546.db2.gz LKESAMUKDSQRSS-RQJHMYQMSA-N 0 0 175.058 2.922 50 0 AFAARN ClC1(Cl)[C@H]2C=CC=CC[C@H]21 1669194 171207594 /nfs/dbraw/zinc/20/75/94/171207594.db2.gz LKESAMUKDSQRSS-NKWVEPMBSA-N 0 0 175.058 2.922 50 0 AFAARN C/C=C/C(=O)Nc1cccc(C)c1C 1751224 171207851 /nfs/dbraw/zinc/20/78/51/171207851.db2.gz CGQFIMBARVGTQW-GQCTYLIASA-N 0 0 189.258 2.818 50 0 AFAARN C/C=C/C(=O)Nc1ccc(CC)cc1 1751219 171208082 /nfs/dbraw/zinc/20/80/82/171208082.db2.gz JALPWMCUTVBMKJ-HWKANZROSA-N 0 0 189.258 2.764 50 0 AFAARN CC/C=C/CCCCCO 1850510 171208929 /nfs/dbraw/zinc/20/89/29/171208929.db2.gz XJHRZBIBSSVCEL-ONEGZZNKSA-N 0 0 142.242 2.505 50 0 in-man AFAARN CC(C)=CCC(C)(C)CCO 17473681 171211223 /nfs/dbraw/zinc/21/12/23/171211223.db2.gz NEOKGLHRALIDLS-UHFFFAOYSA-N 0 0 156.269 2.751 50 0 AFAARN CC(=O)CCCCc1ccccc1 1746342 171213414 /nfs/dbraw/zinc/21/34/14/171213414.db2.gz RVHCOKLJDUVNOR-UHFFFAOYSA-N 0 0 176.259 2.988 50 0 AFAARN C/C=C(/C)C(=O)OCc1ccccc1 1850495 171213435 /nfs/dbraw/zinc/21/34/35/171213435.db2.gz QRGSTISKDZCDHV-KMKOMSMNSA-N 0 0 190.242 2.696 50 0 endogenous,in-man AFAARN CC(=O)Nc1cccc(C(C)C)c1 39408433 171078713 /nfs/dbraw/zinc/07/87/13/171078713.db2.gz WAGUWLSTIVCYLG-UHFFFAOYSA-N 0 0 177.247 2.768 50 0 AFAARN Fc1cc(C(F)(F)F)cnc1Cl 39340769 171078728 /nfs/dbraw/zinc/07/87/28/171078728.db2.gz WZQQLMSKDLDZEL-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN CC(C)c1ccccc1 1648223 171214839 /nfs/dbraw/zinc/21/48/39/171214839.db2.gz RWGFKTVRMDUZSP-UHFFFAOYSA-N 0 0 120.195 2.810 50 0 endogenous,in-man AFAARN CC(C)/C=C1\CCCC[C@H]1O 2255578 171214945 /nfs/dbraw/zinc/21/49/45/171214945.db2.gz BEIUAJCAQMAUGU-TTZKWOQHSA-N 0 0 154.253 2.504 50 0 AFAARN CC(C)=CCC/C(C)=C/COC=O 1583795 171214982 /nfs/dbraw/zinc/21/49/82/171214982.db2.gz FQMZVFJYMPNUCT-YRNVUSSQSA-N 0 0 182.263 2.852 50 0 in-vitro AFAARN COc1ccc(O)c2ccccc12 388442 171214992 /nfs/dbraw/zinc/21/49/92/171214992.db2.gz BOTGCZBEERTTDQ-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 endogenous,in-man AFAARN CC(C)c1cccc(O)c1 1577204 171215041 /nfs/dbraw/zinc/21/50/41/171215041.db2.gz VLJSLTNSFSOYQR-UHFFFAOYSA-N 0 0 136.194 2.516 50 0 in-vitro AFAARN CC(C)=C1CC[C@@H](C)C[C@H]1O 6030740 171215058 /nfs/dbraw/zinc/21/50/58/171215058.db2.gz JGVWYJDASSSGEK-PSASIEDQSA-N 0 0 154.253 2.504 50 0 AFAARN CC(C)=CC(=O)OCc1ccccc1 5158500 171215106 /nfs/dbraw/zinc/21/51/06/171215106.db2.gz WRUBNJSGJHOHJF-UHFFFAOYSA-N 0 0 190.242 2.696 50 0 AFAARN CC/C=C/CCO[C@@H](C)OCC 5761901 171215154 /nfs/dbraw/zinc/21/51/54/171215154.db2.gz PAEBAEDUARAOSG-FGEFZZPRSA-N 0 0 172.268 2.742 50 0 endogenous,in-man AFAARN C/C=C/CCCC 1699516 171215290 /nfs/dbraw/zinc/21/52/90/171215290.db2.gz OTTZHAVKAVGASB-HWKANZROSA-N 0 0 98.189 2.753 50 0 in-vitro AFAARN Brc1c[nH]c2ccccc12 4198788 171215412 /nfs/dbraw/zinc/21/54/12/171215412.db2.gz YHIWBVHIGCRVLE-UHFFFAOYSA-N 0 0 196.047 2.930 50 0 in-vitro AFAARN COC1=NC(C)=CC=CC[C@@H]1C 101036340 171215664 /nfs/dbraw/zinc/21/56/64/171215664.db2.gz ZJAIDEXXPHUMRM-QMMMGPOBSA-N 0 0 165.236 2.531 50 0 AFAARN CCC/C=C\CCC(=O)OCC 20231589 171215751 /nfs/dbraw/zinc/21/57/51/171215751.db2.gz WRUZCQAJIHSQPL-SREVYHEPSA-N 0 0 170.252 2.686 50 0 AFAARN CC(=O)CSc1cc(C)ccc1C 35184510 171216363 /nfs/dbraw/zinc/21/63/63/171216363.db2.gz ORVOAUJWYSIBOW-UHFFFAOYSA-N 0 0 194.299 2.985 50 0 AFAARN CC(=O)CSc1ccccc1C 37666117 171216537 /nfs/dbraw/zinc/21/65/37/171216537.db2.gz PIANHHJHCFFVSP-UHFFFAOYSA-N 0 0 180.272 2.676 50 0 AFAARN CC(=O)CSc1ccc(C)c(C)c1 35184438 171217140 /nfs/dbraw/zinc/21/71/40/171217140.db2.gz AKQJDBCIUULTOL-UHFFFAOYSA-N 0 0 194.299 2.985 50 0 AFAARN CC(=O)CSc1cccc(C)c1 40696574 171218012 /nfs/dbraw/zinc/21/80/12/171218012.db2.gz MEIMGIPOFQKSAB-UHFFFAOYSA-N 0 0 180.272 2.676 50 0 AFAARN FC(F)(F)Sc1ccncc1 90557662 171224068 /nfs/dbraw/zinc/22/40/68/171224068.db2.gz LPCAKBMMWQLYFR-UHFFFAOYSA-N 0 0 179.166 2.694 50 0 AFAARN Oc1cccc2c(Cl)nccc12 95628652 171224927 /nfs/dbraw/zinc/22/49/27/171224927.db2.gz CXTMRJPMLZECQJ-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN Oc1ccc(C2CC2)cc1Cl 156702938 344094164 /nfs/dbraw/zinc/09/41/64/344094164.db2.gz JXLNSJOCYXXYJQ-UHFFFAOYSA-N 0 0 168.623 2.923 50 0 in-vitro AFAARN Nc1cnc2c(F)cccc2c1Cl 165866321 344271635 /nfs/dbraw/zinc/27/16/35/344271635.db2.gz SVRXLZLSKJPGFL-UHFFFAOYSA-N 0 0 196.612 2.610 50 0 AFAARN CC(C)c1ccc(NC2CC2)nc1 200151122 344362948 /nfs/dbraw/zinc/36/29/48/344362948.db2.gz CAOMLJQLBFETRN-UHFFFAOYSA-N 0 0 176.263 2.779 50 0 AFAARN Cc1cc(F)c(C=O)c(Cl)c1 217899805 344408142 /nfs/dbraw/zinc/40/81/42/344408142.db2.gz UMHMRZZVMTWCLH-UHFFFAOYSA-N 0 0 172.586 2.600 50 0 in-vitro AFAARN CCc1nc(Cl)cc(C(F)F)n1 217691100 344405218 /nfs/dbraw/zinc/40/52/18/344405218.db2.gz UPAMHWGOUNJAQD-UHFFFAOYSA-N 0 0 192.596 2.630 50 0 AFAARN CC(C)c1cnc(Br)o1 218812689 344416827 /nfs/dbraw/zinc/41/68/27/344416827.db2.gz KNNNJILZLGNXAQ-UHFFFAOYSA-N 0 0 190.040 2.561 50 0 AFAARN CCCCSc1ccc(O)cn1 223292924 344459281 /nfs/dbraw/zinc/45/92/81/344459281.db2.gz WLEHDHIYYWUAHI-UHFFFAOYSA-N 0 0 183.276 2.679 50 0 AFAARN Cc1ccc2[nH]c3c(c2c1)C(=O)CCC3 1580335 190610377 /nfs/dbraw/zinc/61/03/77/190610377.db2.gz YCYFUAOBKJMHPH-UHFFFAOYSA-N 0 0 199.253 2.995 50 0 in-vitro AFAARN Cc1nc(Cl)cc(C2CCC2)n1 238521075 344810574 /nfs/dbraw/zinc/81/05/74/344810574.db2.gz FBXXBDBIQBRXRY-UHFFFAOYSA-N 0 0 182.654 2.706 50 0 AFAARN Cc1cccc(CO)c1C(F)(F)F 238519851 344810579 /nfs/dbraw/zinc/81/05/79/344810579.db2.gz BSQKFSVKKSFBMC-UHFFFAOYSA-N 0 0 190.164 2.506 50 0 AFAARN O=Cc1cc2c(Cl)nccc2s1 238523087 344810589 /nfs/dbraw/zinc/81/05/89/344810589.db2.gz WIJJQDFZHFZBSD-UHFFFAOYSA-N 0 0 197.646 2.762 50 0 in-vitro AFAARN FC(F)(F)c1c[nH]c2cccnc12 238564187 344813366 /nfs/dbraw/zinc/81/33/66/344813366.db2.gz GKRYDJCIYBUYSO-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN Fc1c[nH]c(=S)c(C(F)(F)F)c1 238584545 344814333 /nfs/dbraw/zinc/81/43/33/344814333.db2.gz RKZOUSYGYBXNQN-UHFFFAOYSA-N 0 0 197.156 2.528 50 0 AFAARN F[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(F)C3 3121403 204019722 /nfs/dbraw/zinc/01/97/22/204019722.db2.gz ZFOWGCVSVBFAMK-IUPLNGJJSA-N 0 0 172.218 2.873 50 0 AFAARN O=C1CC[C@@H](C2CCCC2)C1 3124451 204019787 /nfs/dbraw/zinc/01/97/87/204019787.db2.gz KCQKDYIMZAIYIP-SECBINFHSA-N 0 0 152.237 2.546 50 0 in-vitro AFAARN Fc1cc(Cl)cc(F)c1F 137847260 204021048 /nfs/dbraw/zinc/02/10/48/204021048.db2.gz MHKBAKZKAYPSFL-UHFFFAOYSA-N 0 0 166.529 2.757 50 0 in-vitro AFAARN CC(=O)C[C@H](C)CC(C)C 5441617 207351039 /nfs/dbraw/zinc/35/10/39/207351039.db2.gz YXFDTUKUWNQPFV-MRVPVSSYSA-N 0 0 142.242 2.648 50 0 AFAARN COC1=NC(C)=CC(C)=C[C@@H](C)C1 104278535 207356242 /nfs/dbraw/zinc/35/62/42/207356242.db2.gz RKMPFRSYFABYKS-SECBINFHSA-N 0 0 179.263 2.921 50 0 AFAARN COC1=NC(C)=C[C@@H](C)C=C(C)C1 104278597 207356258 /nfs/dbraw/zinc/35/62/58/207356258.db2.gz ZNONLNWQLHECKK-QMMMGPOBSA-N 0 0 179.263 2.921 50 0 AFAARN CC(C)CC1(CC(C)C)CCNC1=O 601012432 346918597 /nfs/dbraw/zinc/91/85/97/346918597.db2.gz IJFPDPXQTHQEHN-UHFFFAOYSA-N 0 0 197.322 2.585 50 0 AFAARN FC(F)(Cl)C(F)(Cl)Cl 40454340 224469862 /nfs/dbraw/zinc/46/98/62/224469862.db2.gz AJDIZQLSFPQPEY-UHFFFAOYSA-N 0 0 187.375 2.919 50 0 endogenous,in-man AFAARN c1ccc(NCc2cccs2)nc1 180158 351273140 /nfs/dbraw/zinc/27/31/40/351273140.db2.gz SQJPDAQZMOQYLY-UHFFFAOYSA-N 0 0 190.271 2.755 50 0 in-vitro AFAARN O=Cc1cccc(-c2cccc(O)c2)c1 2528951 351309018 /nfs/dbraw/zinc/30/90/18/351309018.db2.gz MFZQXRUPOBECBS-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 in-vitro AFAARN CC(C)COC(C)OCC(C)C 5441462 351344703 /nfs/dbraw/zinc/34/47/03/351344703.db2.gz KIELJSVPUISYCI-UHFFFAOYSA-N 0 0 174.284 2.678 50 0 AFAARN O=[N+]([O-])/C=C\c1ccc(Cl)cc1 8579738 351356510 /nfs/dbraw/zinc/35/65/10/351356510.db2.gz GLJATYFHELDGEA-WAYWQWQTSA-N 0 0 183.594 2.587 50 0 AFAARN CC(C)C[C@H](O)c1ccccc1 21951976 351408458 /nfs/dbraw/zinc/40/84/58/351408458.db2.gz KWXSTAUVUZAMGW-NSHDSACASA-N 0 0 164.248 2.766 50 0 AFAARN CC(=O)Oc1ccc2sccc2c1 34573503 351443314 /nfs/dbraw/zinc/44/33/14/351443314.db2.gz HYPMZNIJCJSNFI-UHFFFAOYSA-N 0 0 192.239 2.827 50 0 AFAARN OCCc1cccc(-c2ccccc2)c1 39185682 351496942 /nfs/dbraw/zinc/49/69/42/351496942.db2.gz NOPMBRCHCNZTDW-UHFFFAOYSA-N 0 0 198.265 2.888 50 0 AFAARN Oc1ccc2ccc(F)c(F)c2c1 40448830 351508218 /nfs/dbraw/zinc/50/82/18/351508218.db2.gz ZMVMIRGSTHRUHP-UHFFFAOYSA-N 0 0 180.153 2.824 50 0 AFAARN O=Cc1c(Cl)cc(F)cc1Cl 82046567 351634110 /nfs/dbraw/zinc/63/41/10/351634110.db2.gz UOQMGQYMDHYXTB-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 AFAARN CC(=O)c1ccc2ccccc2c1N 82175526 351635010 /nfs/dbraw/zinc/63/50/10/351635010.db2.gz YRTUCZUPMWNTNY-UHFFFAOYSA-N 0 0 185.226 2.625 50 0 AFAARN c1ccc2c(c1)ncn2CC1CCC1 97229652 351683835 /nfs/dbraw/zinc/68/38/35/351683835.db2.gz CWWBSTXPEFFBNL-UHFFFAOYSA-N 0 0 186.258 2.836 50 0 AFAARN COc1ccc2c(C)c(C)[nH]c2c1 402377 229142224 /nfs/dbraw/zinc/14/22/24/229142224.db2.gz DIDHRCLBBYWTTC-UHFFFAOYSA-N 0 0 175.231 2.793 50 0 in-vitro AFAARN O=C(OC1CCCC1)c1ccccc1 398020 229142286 /nfs/dbraw/zinc/14/22/86/229142286.db2.gz MLOUXCNEZWLVJE-UHFFFAOYSA-N 0 0 190.242 2.786 50 0 AFAARN c1ccc([C@@H]2CCCO2)cc1 49804532 229143902 /nfs/dbraw/zinc/14/39/02/229143902.db2.gz TZYYJCQVZHDEMI-JTQLQIEISA-N 0 0 148.205 2.538 50 0 in-vitro AFAARN c1csc(C2CC2)c1 32150619 290747019 /nfs/dbraw/zinc/74/70/19/290747019.db2.gz MDWWPRNUHKMQCT-UHFFFAOYSA-N 0 0 124.208 2.626 50 0 biogenic,in-vitro AFAARN Fc1c(F)c(F)c(F)c(F)c1F 1583743 325595380 /nfs/dbraw/zinc/59/53/80/325595380.db2.gz ZQBFAOFFOQMSGJ-UHFFFAOYSA-N 0 0 186.054 2.521 50 0 in-vitro AFAARN Oc1ccc(Cc2ccccc2)cc1 1586387 325595383 /nfs/dbraw/zinc/59/53/83/325595383.db2.gz HJSPWKGEPDZNLK-UHFFFAOYSA-N 0 0 184.238 2.983 50 0 in-vitro AFAARN CC/C=C/C(C)(C)C 1699546 325595846 /nfs/dbraw/zinc/59/58/46/325595846.db2.gz JPLZSSHKQZJYTJ-VOTSOKGWSA-N 0 0 112.216 2.999 50 0 AFAARN CC/C=C/CCC 1699517 325595895 /nfs/dbraw/zinc/59/58/95/325595895.db2.gz WZHKDGJSXCTSCK-FNORWQNLSA-N 0 0 98.189 2.753 50 0 AFAARN CC(C)/C=C/C(C)C 1699549 325595926 /nfs/dbraw/zinc/59/59/26/325595926.db2.gz KNCMKWVOMRUHKZ-AATRIKPKSA-N 0 0 112.216 2.855 50 0 AFAARN CCC/C=C/C(C)C 1699412 325595940 /nfs/dbraw/zinc/59/59/40/325595940.db2.gz CYEZJYAMLNTSKN-VOTSOKGWSA-N 0 0 112.216 2.999 50 0 AFAARN CC(C)=CC(C)C 1699524 325595986 /nfs/dbraw/zinc/59/59/86/325595986.db2.gz VVCFYASOGFVJFN-UHFFFAOYSA-N 0 0 98.189 2.609 50 0 in-vitro AFAARN C/C=C/C(C)(C)C 1699527 325595987 /nfs/dbraw/zinc/59/59/87/325595987.db2.gz BIDIHFPLDRSAMB-AATRIKPKSA-N 0 0 98.189 2.609 50 0 AFAARN CC/C=C/CC(C)C 1699413 325595997 /nfs/dbraw/zinc/59/59/97/325595997.db2.gz PMPISKBGRHSPEE-AATRIKPKSA-N 0 0 112.216 2.999 50 0 AFAARN CC/C=C\CC/C=C\COC(C)=O 14614332 325597898 /nfs/dbraw/zinc/59/78/98/325597898.db2.gz UHONGPVFPQQOSO-WPAMCMATSA-N 0 0 182.263 2.852 50 0 endogenous,in-man AFAARN CCOC(=O)C1=C[C@H](C(C)C)CC1 34408354 325599235 /nfs/dbraw/zinc/59/92/35/325599235.db2.gz UNZDJDZBIPINLI-SECBINFHSA-N 0 0 182.263 2.542 50 0 AFAARN COC(=O)c1ccc2sccc2c1 34497543 325599290 /nfs/dbraw/zinc/59/92/90/325599290.db2.gz XCDQIUIOQIOHFF-UHFFFAOYSA-N 0 0 192.239 2.688 50 0 AFAARN CC[C@H]1CCCC(=O)CC1 34721594 325599530 /nfs/dbraw/zinc/59/95/30/325599530.db2.gz KURXRTNJIITRCV-QMMMGPOBSA-N 0 0 140.226 2.546 50 0 AFAARN CC[C@@H]1CCCC(=O)CC1 34721593 325599715 /nfs/dbraw/zinc/59/97/15/325599715.db2.gz KURXRTNJIITRCV-MRVPVSSYSA-N 0 0 140.226 2.546 50 0 AFAARN COC(=O)/C=C/[C@@H](C)c1ccccc1 34589760 325599712 /nfs/dbraw/zinc/59/97/12/325599712.db2.gz QLBHXVMASFQECH-AAXQSMANSA-N 0 0 190.242 2.519 50 0 AFAARN C[C@H](O)CCSc1ccccc1 38761021 325600716 /nfs/dbraw/zinc/60/07/16/325600716.db2.gz MUTZHABONRINHZ-VIFPVBQESA-N 0 0 182.288 2.550 50 0 AFAARN Cc1nn(C2CCCCC2)cc1C=O 40538509 325601999 /nfs/dbraw/zinc/60/19/99/325601999.db2.gz HNYXYMLYJOXRKP-UHFFFAOYSA-N 0 0 192.262 2.509 50 0 AFAARN O[C@H]1C=CC23C=CC=CC2(C=CC=C3)C1 45071589 325602752 /nfs/dbraw/zinc/60/27/52/325602752.db2.gz BSRJVSITILMYOS-HSBZDZAISA-N 0 0 198.265 2.532 50 0 AFAARN CO/C=C\[C@@]12CC[C@@H](CC1=O)C2(C)C 71786471 325606104 /nfs/dbraw/zinc/60/61/04/325606104.db2.gz DKRGHWWBDXOBPC-OYJMHYPKSA-N 0 0 194.274 2.542 50 0 AFAARN COCn1c(C)cc2ccccc21 83755729 325608846 /nfs/dbraw/zinc/60/88/46/325608846.db2.gz DWPJNBINOXYLRH-UHFFFAOYSA-N 0 0 175.231 2.554 50 0 in-vitro AFAARN CC(C)(C)Cc1nsc(Cl)n1 83646054 325608853 /nfs/dbraw/zinc/60/88/53/325608853.db2.gz GCISIFYUOBFDPO-UHFFFAOYSA-N 0 0 190.699 2.780 50 0 AFAARN O[C@@H]1C=C[C@@]23C=CC=C[C@]12CCCC3 101140132 325615586 /nfs/dbraw/zinc/61/55/86/325615586.db2.gz MBHPMBWAFUVWFM-AGIUHOORSA-N 0 0 188.270 2.590 50 0 AFAARN O[C@H]1C=C[C@@]23C=CC=C[C@]12CCCC3 101140124 325615593 /nfs/dbraw/zinc/61/55/93/325615593.db2.gz MBHPMBWAFUVWFM-AVGNSLFASA-N 0 0 188.270 2.590 50 0 AFAARN O[C@H]1C=C[C@]23C=CC=C[C@@]12CCCC3 101140121 325615601 /nfs/dbraw/zinc/61/56/01/325615601.db2.gz MBHPMBWAFUVWFM-YNEHKIRRSA-N 0 0 188.270 2.590 50 0 AFAARN C[C@@H](NO)C12CC3CC(CC(C3)C1)C2 104528052 325617492 /nfs/dbraw/zinc/61/74/92/325617492.db2.gz MYRPSUXUTIGXBP-AAWJQDODSA-N 0 0 195.306 2.570 50 0 AFAARN C=Cc1ccnc2ccc(OC)cc12 115337927 325621387 /nfs/dbraw/zinc/62/13/87/325621387.db2.gz MVEMUFQTFPQYSQ-UHFFFAOYSA-N 0 0 185.226 2.886 50 0 AFAARN O=Cc1c[nH]c2cc(F)c(Cl)cc12 215595892 325627604 /nfs/dbraw/zinc/62/76/04/325627604.db2.gz BCBXXZSUPVGPFQ-UHFFFAOYSA-N 0 0 197.596 2.773 50 0 AFAARN CC(C)=CCc1cccc(O)c1 225653905 325629194 /nfs/dbraw/zinc/62/91/94/325629194.db2.gz RCACWXWAQHFHOF-UHFFFAOYSA-N 0 0 162.232 2.901 50 0 AFAARN Cc1ccccc1NC(C)(C)CCO 257373208 325637343 /nfs/dbraw/zinc/63/73/43/325637343.db2.gz QNYAMNLTWVXKEX-UHFFFAOYSA-N 0 0 193.290 2.568 50 0 AFAARN Cc1cc(F)cc2cnccc12 306839282 325639782 /nfs/dbraw/zinc/63/97/82/325639782.db2.gz YKHUGGKUPCRGHZ-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 AFAARN CC(=O)c1ccc2cc(F)cnc2c1 498047830 325643575 /nfs/dbraw/zinc/64/35/75/325643575.db2.gz SWWVJBNDHGDTJF-UHFFFAOYSA-N 0 0 189.189 2.577 50 0 AFAARN CC(C)(C)[C@H]1CCC[C@@H](F)C1=O 536955304 325670662 /nfs/dbraw/zinc/67/06/62/325670662.db2.gz OQEGARGUPCTSRF-JGVFFNPUSA-N 0 0 172.243 2.740 50 0 AFAARN CC(C)(C)[C@@H]1CCC[C@@H](F)C1=O 536955291 325670691 /nfs/dbraw/zinc/67/06/91/325670691.db2.gz OQEGARGUPCTSRF-HTQZYQBOSA-N 0 0 172.243 2.740 50 0 AFAARN CC(C)(C)[C@H]1CCC[C@H](F)C1=O 536955306 325670749 /nfs/dbraw/zinc/67/07/49/325670749.db2.gz OQEGARGUPCTSRF-YUMQZZPRSA-N 0 0 172.243 2.740 50 0 AFAARN CCCCCC[C@@H](O)C(F)(F)F 1675552 342957130 /nfs/dbraw/zinc/95/71/30/342957130.db2.gz INAIBHXNHIEDAM-SSDOTTSWSA-N 0 0 184.201 2.880 50 0 AFAARN CCc1cccc(CC)c1 1691006 342959084 /nfs/dbraw/zinc/95/90/84/342959084.db2.gz AFZZYIJIWUTJFO-UHFFFAOYSA-N 0 0 134.222 2.811 50 0 AFAARN CCCC(O)(CC)CCC 1702386 342960696 /nfs/dbraw/zinc/96/06/96/342960696.db2.gz GNROHGFUVTWFNG-UHFFFAOYSA-N 0 0 144.258 2.728 50 0 AFAARN Cc1cc(C(C)C)ccc1O 1995183 342965829 /nfs/dbraw/zinc/96/58/29/342965829.db2.gz WYXXLXHHWYNKJF-UHFFFAOYSA-N 0 0 150.221 2.824 50 0 AFAARN Cc1cc2ccccc2o1 2013344 342966457 /nfs/dbraw/zinc/96/64/57/342966457.db2.gz GBGPVUAOTCNZPT-UHFFFAOYSA-N 0 0 132.162 2.741 50 0 in-man AFAARN CCc1cc(Cl)ccc1O 2016916 342966829 /nfs/dbraw/zinc/96/68/29/342966829.db2.gz QCEDDUSMBLCRNH-UHFFFAOYSA-N 0 0 156.612 2.608 50 0 in-vitro AFAARN Cc1ccc(C(=O)NC(C)(C)C)cc1 125113 342927405 /nfs/dbraw/zinc/92/74/05/342927405.db2.gz BHVOUXZTZXPBQA-UHFFFAOYSA-N 0 0 191.274 2.523 50 0 AFAARN O=c1[nH]sc2cc(Cl)ccc12 2164 342923677 /nfs/dbraw/zinc/92/36/77/342923677.db2.gz POPOYOKQQAEISW-UHFFFAOYSA-N 0 0 185.635 2.655 50 0 in-man AFAARN Oc1ccc(Cl)c2c1CCC2 1122 342923720 /nfs/dbraw/zinc/92/37/20/342923720.db2.gz ATAJVFBUUIBIEO-UHFFFAOYSA-N 0 0 168.623 2.534 50 0 in-man AFAARN COc1ccc(O)c(C(C)(C)C)c1 1080 342923784 /nfs/dbraw/zinc/92/37/84/342923784.db2.gz MRBKEAMVRSLQPH-UHFFFAOYSA-N 0 0 180.247 2.698 50 0 endogenous,in-man AFAARN Oc1ccc(Cl)c2cccnc12 1209 342923797 /nfs/dbraw/zinc/92/37/97/342923797.db2.gz CTQMJYWDVABFRZ-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-man AFAARN Cc1cc(O)cc(C)c1Cl 1132 342923829 /nfs/dbraw/zinc/92/38/29/342923829.db2.gz OSDLLIBGSJNGJE-UHFFFAOYSA-N 0 0 156.612 2.662 50 0 fda AFAARN CC[C@H](C)C(=O)NC1CCCCCC1 30627 342924121 /nfs/dbraw/zinc/92/41/21/342924121.db2.gz NMZWTXSUAIBAND-JTQLQIEISA-N 0 0 197.322 2.872 50 0 AFAARN Cc1cccc(NC(=O)C(C)C)c1 29799 342924132 /nfs/dbraw/zinc/92/41/32/342924132.db2.gz OFKDADAPWXHGJJ-UHFFFAOYSA-N 0 0 177.247 2.590 50 0 AFAARN Cc1ccccc1NC(=O)CC(C)C 30857 342924196 /nfs/dbraw/zinc/92/41/96/342924196.db2.gz AOEAGARBSIPZHG-UHFFFAOYSA-N 0 0 191.274 2.980 50 0 AFAARN Cc1c(Cl)ccc(N)c1Cl 31315 342924268 /nfs/dbraw/zinc/92/42/68/342924268.db2.gz FOYMVHMUBKHXLY-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 AFAARN Cc1ccc(-c2csc(N)n2)cc1 38083 342924429 /nfs/dbraw/zinc/92/44/29/342924429.db2.gz ARLHWYFAPHJCJT-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1c(C=O)oc2ccccc12 35262 342924618 /nfs/dbraw/zinc/92/46/18/342924618.db2.gz UBJKHRKGYBTDIA-UHFFFAOYSA-N 0 0 160.172 2.554 50 0 in-vitro AFAARN Cc1nc(-c2ccc(Cl)cc2)no1 50329 342924856 /nfs/dbraw/zinc/92/48/56/342924856.db2.gz XLPRFGPYWXKAHH-UHFFFAOYSA-N 0 0 194.621 2.698 50 0 in-vitro AFAARN C=CSc1ccccc1N 47330 342924925 /nfs/dbraw/zinc/92/49/25/342924925.db2.gz WKXISZHYQQFIKK-UHFFFAOYSA-N 0 0 151.234 2.504 50 0 AFAARN CN(C)c1ccc(-c2ccncc2)cc1 51417 342924975 /nfs/dbraw/zinc/92/49/75/342924975.db2.gz JJCFKNYYQZDTMT-UHFFFAOYSA-N 0 0 198.269 2.815 50 0 AFAARN CN(C)c1nc2cc(Cl)ccc2o1 49853 342925081 /nfs/dbraw/zinc/92/50/81/342925081.db2.gz PEIPXRWFLGUKQA-UHFFFAOYSA-N 0 0 196.637 2.547 50 0 AFAARN Cc1cc2c(cn1)C(=O)c1ccccc1-2 51628 342925098 /nfs/dbraw/zinc/92/50/98/342925098.db2.gz DCPKQEPZPOQXRA-UHFFFAOYSA-N 0 0 195.221 2.601 50 0 biogenic AFAARN Cc1cc2occc(=O)c2cc1Cl 57735 342925607 /nfs/dbraw/zinc/92/56/07/342925607.db2.gz UQXYHMICNLSDMN-UHFFFAOYSA-N 0 0 194.617 2.755 50 0 in-vitro AFAARN Brc1ccc2[nH]ccc2c1 81120 342925842 /nfs/dbraw/zinc/92/58/42/342925842.db2.gz VXWVFZFZYXOBTA-UHFFFAOYSA-N 0 0 196.047 2.930 50 0 in-vitro AFAARN Cc1cc2nc3n(c2cc1C)CCC3 70108 342925858 /nfs/dbraw/zinc/92/58/58/342925858.db2.gz OEQHHLTWJGGPFT-UHFFFAOYSA-N 0 0 186.258 2.599 50 0 AFAARN Cc1ccc(NC(=O)C(C)C)cc1C 73742 342926060 /nfs/dbraw/zinc/92/60/60/342926060.db2.gz LJHABJWMMWAESL-UHFFFAOYSA-N 0 0 191.274 2.898 50 0 AFAARN Cc1ccc2[nH]c3c(c2c1)CCCC3=O 85497 342926312 /nfs/dbraw/zinc/92/63/12/342926312.db2.gz ITWUGZSJDMBOPH-UHFFFAOYSA-N 0 0 199.253 2.995 50 0 biogenic,in-vitro AFAARN Cc1c2c(nc3ccccc13)O[C@H](C)C2 94753 342926404 /nfs/dbraw/zinc/92/64/04/342926404.db2.gz HPSNIUICAUEOEN-MRVPVSSYSA-N 0 0 199.253 2.867 50 0 biogenic AFAARN Cc1c2c(nc3ccccc13)O[C@@H](C)C2 94759 342926483 /nfs/dbraw/zinc/92/64/83/342926483.db2.gz HPSNIUICAUEOEN-QMMMGPOBSA-N 0 0 199.253 2.867 50 0 biogenic AFAARN Cc1ccc(-c2csnn2)cc1 106134 342926713 /nfs/dbraw/zinc/92/67/13/342926713.db2.gz REVOTHBALZGHSK-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 AFAARN Cc1ccc(-c2ncns2)cc1 107772 342926811 /nfs/dbraw/zinc/92/68/11/342926811.db2.gz AMMKYYUZGBXXKP-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 AFAARN O=[N+]([O-])/C=C/c1ccc(Cl)cc1 97583 342926919 /nfs/dbraw/zinc/92/69/19/342926919.db2.gz GLJATYFHELDGEA-AATRIKPKSA-N 0 0 183.594 2.587 50 0 in-vitro AFAARN CN(C)c1ccc(C=O)c2ccccc12 120255 342927161 /nfs/dbraw/zinc/92/71/61/342927161.db2.gz XCQFZIFIUMBSAO-UHFFFAOYSA-N 0 0 199.253 2.718 50 0 in-vitro AFAARN Cc1cc(=S)cc(C)o1 117546 342927332 /nfs/dbraw/zinc/92/73/32/342927332.db2.gz RZGQBLWMLLDDKL-UHFFFAOYSA-N 0 0 140.207 2.626 50 0 in-vitro AFAARN Clc1nc2ccccc2nc1Cl 119521 342927410 /nfs/dbraw/zinc/92/74/10/342927410.db2.gz SPSSDDOTEZKOOV-UHFFFAOYSA-N 0 0 199.040 2.937 50 0 in-vitro AFAARN OC1(c2cccc(F)c2)CCCCC1 134769 342927692 /nfs/dbraw/zinc/92/76/92/342927692.db2.gz PQSFDHKUPBPVLK-UHFFFAOYSA-N 0 0 194.249 2.977 50 0 in-vitro AFAARN CC(=O)Nc1ccccc1C(C)C 128965 342927779 /nfs/dbraw/zinc/92/77/79/342927779.db2.gz PTHQJQDKJOVFRD-UHFFFAOYSA-N 0 0 177.247 2.768 50 0 AFAARN Clc1nc2ccccc2s1 152274 342928097 /nfs/dbraw/zinc/92/80/97/342928097.db2.gz BSQLQMLFTHJVKS-UHFFFAOYSA-N 0 0 169.636 2.950 50 0 in-vitro AFAARN Fc1c(Cl)cccc1-c1cc[nH]n1 143036 342928122 /nfs/dbraw/zinc/92/81/22/342928122.db2.gz SEUUZEDVVSVWKS-UHFFFAOYSA-N 0 0 196.612 2.869 50 0 AFAARN CCc1nc2ccccc2nc1CC 139976 342928227 /nfs/dbraw/zinc/92/82/27/342928227.db2.gz HPPAQDIWWPYTAM-UHFFFAOYSA-N 0 0 186.258 2.755 50 0 AFAARN O=Cc1ccc(Cl)c(Cl)c1 151791 342928320 /nfs/dbraw/zinc/92/83/20/342928320.db2.gz ZWUSBSHBFFPRNE-UHFFFAOYSA-N 0 0 175.014 2.806 50 0 AFAARN Cc1cc(Cl)n(-c2ccccc2)n1 153233 342928597 /nfs/dbraw/zinc/92/85/97/342928597.db2.gz ZZOWFLAMMWOSCG-UHFFFAOYSA-N 0 0 192.649 2.834 50 0 in-vitro AFAARN Cc1ccc(OC(F)(F)F)cc1 153623 342928661 /nfs/dbraw/zinc/92/86/61/342928661.db2.gz JUXFXYQUXNXVAA-UHFFFAOYSA-N 0 0 176.137 2.894 50 0 in-vitro AFAARN Cc1c(N)cccc1C(F)(F)F 153952 342928673 /nfs/dbraw/zinc/92/86/73/342928673.db2.gz TWLDBACVSHADLI-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 AFAARN Fc1c(F)c(F)c2[nH]ccc2c1F 153876 342928683 /nfs/dbraw/zinc/92/86/83/342928683.db2.gz DTNBMVQXEVNTLO-UHFFFAOYSA-N 0 0 189.111 2.724 50 0 in-vitro AFAARN Nc1ccc(Cl)c(C(F)(F)F)c1 154725 342928900 /nfs/dbraw/zinc/92/89/00/342928900.db2.gz ASPDJZINBYYZRU-UHFFFAOYSA-N 0 0 195.571 2.941 50 0 in-vitro AFAARN Nc1ccc(Cl)c(Cl)c1 157572 342929256 /nfs/dbraw/zinc/92/92/56/342929256.db2.gz SDYWXFYBZPNOFX-UHFFFAOYSA-N 0 0 162.019 2.576 50 0 in-vitro AFAARN CCC(=O)c1ccc(Cl)cc1O 158045 342929258 /nfs/dbraw/zinc/92/92/58/342929258.db2.gz PQDGSZQBDYECBM-UHFFFAOYSA-N 0 0 184.622 2.638 50 0 in-vitro AFAARN Nc1ccc(Cl)cc1Cl 157569 342929358 /nfs/dbraw/zinc/92/93/58/342929358.db2.gz KQCMTOWTPBNWDB-UHFFFAOYSA-N 0 0 162.019 2.576 50 0 in-vitro AFAARN Cc1csc2c(Cl)ncnc12 159992 342929683 /nfs/dbraw/zinc/92/96/83/342929683.db2.gz IYJDOVYAFDVIDB-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN Cc1nc(-c2cccc(N)c2)cs1 158916 342929700 /nfs/dbraw/zinc/92/97/00/342929700.db2.gz CPHZPWZSSBCSAH-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1cc(F)ccc1Br 160133 342929705 /nfs/dbraw/zinc/92/97/05/342929705.db2.gz RJPNVPITBYXBNB-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN CC1=C[P@@](=O)(c2ccccc2)CC1 161713 342930065 /nfs/dbraw/zinc/93/00/65/342930065.db2.gz YMKWWHFRGALXLE-CYBMUJFWSA-N 0 0 192.198 2.983 50 0 in-vitro AFAARN CC1=C[P@](=O)(c2ccccc2)CC1 161711 342930155 /nfs/dbraw/zinc/93/01/55/342930155.db2.gz YMKWWHFRGALXLE-ZDUSSCGKSA-N 0 0 192.198 2.983 50 0 in-vitro AFAARN C[C@H](O)/C=C/c1ccc2ccccc2n1 161887 342930203 /nfs/dbraw/zinc/93/02/03/342930203.db2.gz ADKSCVCKVNMDDX-PCGIRMHASA-N 0 0 199.253 2.629 50 0 biogenic AFAARN CC1(C)CCc2cc(C=O)ccc2O1 161169 342930210 /nfs/dbraw/zinc/93/02/10/342930210.db2.gz IDUKOSGEQABOGY-UHFFFAOYSA-N 0 0 190.242 2.603 50 0 biogenic,in-vitro AFAARN Cc1ccc(-c2ccccc2N)o1 163959 342930323 /nfs/dbraw/zinc/93/03/23/342930323.db2.gz UVRYILJTFOZSDU-UHFFFAOYSA-N 0 0 173.215 2.837 50 0 in-vitro AFAARN Cc1cc(Br)ccc1F 164691 342930349 /nfs/dbraw/zinc/93/03/49/342930349.db2.gz VXKYOKPNAXNAFU-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN Fc1ccc(Br)cc1F 164754 342930352 /nfs/dbraw/zinc/93/03/52/342930352.db2.gz YMQPKONILWWJQG-UHFFFAOYSA-N 0 0 192.990 2.727 50 0 in-vitro AFAARN Cc1c(F)cccc1Cl 164391 342930463 /nfs/dbraw/zinc/93/04/63/342930463.db2.gz FNPVYRJTBXHIPB-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 AFAARN O=Cc1cccc(C(F)(F)F)c1 164958 342930521 /nfs/dbraw/zinc/93/05/21/342930521.db2.gz NMTUHPSKJJYGML-UHFFFAOYSA-N 0 0 174.121 2.518 50 0 AFAARN CCC(C)(C)c1ccc(O)c(N)c1 163723 342930532 /nfs/dbraw/zinc/93/05/32/342930532.db2.gz APOFDNKYFPDSLE-UHFFFAOYSA-N 0 0 179.263 2.662 50 0 in-vitro AFAARN CCC(=O)c1c[nH]c2ccccc12 163179 342930538 /nfs/dbraw/zinc/93/05/38/342930538.db2.gz KMVYYLYKRGELJE-UHFFFAOYSA-N 0 0 173.215 2.761 50 0 in-vitro AFAARN Cc1ccc(OC(F)F)cc1 167171 342930791 /nfs/dbraw/zinc/93/07/91/342930791.db2.gz DJDQNISEJVPQCS-UHFFFAOYSA-N 0 0 158.147 2.596 50 0 in-vitro AFAARN CCc1cc2c(=S)nc[nH]c2s1 188924 342931083 /nfs/dbraw/zinc/93/10/83/342931083.db2.gz CCIKQTPISUSOEB-UHFFFAOYSA-N 0 0 196.300 2.916 50 0 AFAARN Cc1ncc(-c2ccccc2)o1 187577 342931250 /nfs/dbraw/zinc/93/12/50/342931250.db2.gz PXBSHTWLLVDXIH-UHFFFAOYSA-N 0 0 159.188 2.650 50 0 AFAARN Cc1nnc(-c2ccc(Cl)cc2)o1 188723 342931279 /nfs/dbraw/zinc/93/12/79/342931279.db2.gz IWHCZNKJMUMKTL-UHFFFAOYSA-N 0 0 194.621 2.698 50 0 in-vitro AFAARN Cc1ccc(-c2cccc(=O)o2)cc1 215391 342931582 /nfs/dbraw/zinc/93/15/82/342931582.db2.gz QPXKJZPVHDWMHT-UHFFFAOYSA-N 0 0 186.210 2.615 50 0 AFAARN CCC(=O)Nc1ccc(C)cc1C 239151 342931920 /nfs/dbraw/zinc/93/19/20/342931920.db2.gz HQYJBDRADQYZIZ-UHFFFAOYSA-N 0 0 177.247 2.652 50 0 AFAARN CC1=CCC2(COC(C)OC2)[C@@H](C)C1 238612 342932019 /nfs/dbraw/zinc/93/20/19/342932019.db2.gz IDESPEIRNJTAMU-UNXYVOJBSA-N 0 0 196.290 2.742 50 0 biogenic AFAARN Cc1cc(=O)cc(-c2ccccc2)o1 236314 342932020 /nfs/dbraw/zinc/93/20/20/342932020.db2.gz PEYODCCEJQCEBL-UHFFFAOYSA-N 0 0 186.210 2.615 50 0 AFAARN Cc1nc2ccccc2c2c1C[C@@H](C)O2 247862 342932022 /nfs/dbraw/zinc/93/20/22/342932022.db2.gz AASRIDAWFHRICD-MRVPVSSYSA-N 0 0 199.253 2.867 50 0 biogenic AFAARN Cc1nc2ccccc2c2c1C[C@H](C)O2 247856 342932069 /nfs/dbraw/zinc/93/20/69/342932069.db2.gz AASRIDAWFHRICD-QMMMGPOBSA-N 0 0 199.253 2.867 50 0 biogenic AFAARN Cc1cc(Cl)nc2ccc(O)cc12 242731 342932075 /nfs/dbraw/zinc/93/20/75/342932075.db2.gz QXJYCJKEMJEVDS-UHFFFAOYSA-N 0 0 193.633 2.902 50 0 biogenic,in-vitro AFAARN Cc1cc2[nH]c(=S)[nH]c2cc1C 239005 342932087 /nfs/dbraw/zinc/93/20/87/342932087.db2.gz CKUXMYYDAQIJRQ-UHFFFAOYSA-N 0 0 178.260 2.842 50 0 in-vitro AFAARN Cc1c(CO)[nH]c2ccc(Cl)cc12 250111 342932376 /nfs/dbraw/zinc/93/23/76/342932376.db2.gz QVGOHWPJESAKBZ-UHFFFAOYSA-N 0 0 195.649 2.622 50 0 in-vitro AFAARN CC[C@H]1Sc2ccccc2NC1=O 259788 342932454 /nfs/dbraw/zinc/93/24/54/342932454.db2.gz LOQBNBMYVUDPHC-MRVPVSSYSA-N 0 0 193.271 2.509 50 0 AFAARN Cc1nnc(Cl)c2ccccc12 254692 342932510 /nfs/dbraw/zinc/93/25/10/342932510.db2.gz IEDBAGGSOLFBBH-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN Cc1ccc(-c2ncccc2O)cc1 251346 342932529 /nfs/dbraw/zinc/93/25/29/342932529.db2.gz MFAQZCMCEFTNIJ-UHFFFAOYSA-N 0 0 185.226 2.763 50 0 AFAARN CC(C)=C1C=CC(=C(C)C)S1(=O)=O 297662 342932813 /nfs/dbraw/zinc/93/28/13/342932813.db2.gz LDRLQUJSTFBUPJ-UHFFFAOYSA-N 0 0 198.287 2.559 50 0 AFAARN Cc1[nH]c2ccc(F)cc2c1C 296612 342932820 /nfs/dbraw/zinc/93/28/20/342932820.db2.gz PMOQBVDDGHQQEM-UHFFFAOYSA-N 0 0 163.195 2.924 50 0 in-vitro AFAARN Cc1ccc([C@@H](O)C(F)(F)F)cc1 281997 342932909 /nfs/dbraw/zinc/93/29/09/342932909.db2.gz LNYGOJDJKXEXDR-MRVPVSSYSA-N 0 0 190.164 2.591 50 0 in-vitro AFAARN Cc1ccc(-c2ccc(N)cc2)o1 295247 342932963 /nfs/dbraw/zinc/93/29/63/342932963.db2.gz BBIJFGCYKOQACJ-UHFFFAOYSA-N 0 0 173.215 2.837 50 0 in-vitro AFAARN Cc1ccc(-c2cccc(N)c2)o1 295248 342932964 /nfs/dbraw/zinc/93/29/64/342932964.db2.gz AYFFRNXUEKOLES-UHFFFAOYSA-N 0 0 173.215 2.837 50 0 in-vitro AFAARN Cc1nc2ccc(N(C)C)cc2s1 285057 342932966 /nfs/dbraw/zinc/93/29/66/342932966.db2.gz XYORHVBAYQHCHM-UHFFFAOYSA-N 0 0 192.287 2.671 50 0 AFAARN Cc1ccc(Cl)nc1Cl 330745 342933155 /nfs/dbraw/zinc/93/31/55/342933155.db2.gz KNIKCOPEHZTQJV-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN Cc1ccc(C=O)cc1Br 330111 342933225 /nfs/dbraw/zinc/93/32/25/342933225.db2.gz WTXXUAHMTVAQHW-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN Cc1nc(-c2ccc(O)cc2)cs1 310338 342933249 /nfs/dbraw/zinc/93/32/49/342933249.db2.gz HOAYTTLLVORNLA-UHFFFAOYSA-N 0 0 191.255 2.824 50 0 in-vitro AFAARN Cc1nc2ccccc2nc1Cl 331724 342933661 /nfs/dbraw/zinc/93/36/61/342933661.db2.gz PXDLUYLWPJMGJA-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN Cc1nc(Cl)c2ccsc2n1 332985 342933706 /nfs/dbraw/zinc/93/37/06/342933706.db2.gz VYUDXHRVZLZWMP-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN O=Cc1cccc(OC2CCCC2)c1 336083 342933903 /nfs/dbraw/zinc/93/39/03/342933903.db2.gz WWUQYSHWTLWESE-UHFFFAOYSA-N 0 0 190.242 2.821 50 0 in-vitro AFAARN CCc1cccc2c(C=O)c[nH]c12 338895 342934404 /nfs/dbraw/zinc/93/44/04/342934404.db2.gz DKTNMUOPASFCOT-UHFFFAOYSA-N 0 0 173.215 2.543 50 0 in-vitro AFAARN CCSC1=NC(C)(C)C[C@H](C)O1 338277 342934440 /nfs/dbraw/zinc/93/44/40/342934440.db2.gz LBFMRAUCPFQHLE-ZETCQYMHSA-N 0 0 187.308 2.683 50 0 AFAARN CC(=O)Nc1cc(C)ccc1Cl 337293 342934485 /nfs/dbraw/zinc/93/44/85/342934485.db2.gz JPYCWJIANCHYJM-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 in-vitro AFAARN Cc1nc2cc(F)c(F)cc2nc1C 340549 342934518 /nfs/dbraw/zinc/93/45/18/342934518.db2.gz FHHYBPFAKBJDHJ-UHFFFAOYSA-N 0 0 194.184 2.525 50 0 AFAARN Cc1ccc(C)c(NC(=O)C2CC2)c1 362588 342934728 /nfs/dbraw/zinc/93/47/28/342934728.db2.gz FCJJAGXKSOIBMB-UHFFFAOYSA-N 0 0 189.258 2.652 50 0 AFAARN Cc1cc2ncc(Cl)nc2cc1C 344444 342934729 /nfs/dbraw/zinc/93/47/29/342934729.db2.gz HGMIATOQJCNPOO-UHFFFAOYSA-N 0 0 192.649 2.900 50 0 AFAARN Cc1cccc(NC(=O)C(C)C)c1C 361773 342934756 /nfs/dbraw/zinc/93/47/56/342934756.db2.gz FMFLHZDQFWZNCP-UHFFFAOYSA-N 0 0 191.274 2.898 50 0 AFAARN CCC(CC)C(=O)Nc1nccs1 362144 342934767 /nfs/dbraw/zinc/93/47/67/342934767.db2.gz DFDZVTPOIRAZRR-UHFFFAOYSA-N 0 0 198.291 2.518 50 0 AFAARN CC(=O)Nc1cccc(C)c1Cl 345507 342934771 /nfs/dbraw/zinc/93/47/71/342934771.db2.gz FDVJSCRXROMJQW-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 AFAARN Cc1ccc(NC(=O)C(C)C)c(C)c1 362999 342934782 /nfs/dbraw/zinc/93/47/82/342934782.db2.gz XNSTVYRBUMVOAP-UHFFFAOYSA-N 0 0 191.274 2.898 50 0 AFAARN Cc1ccc(C)c(OC(=O)C(C)C)c1 363318 342934869 /nfs/dbraw/zinc/93/48/69/342934869.db2.gz ZSMZBHDKVSCSBT-UHFFFAOYSA-N 0 0 192.258 2.865 50 0 AFAARN Cc1cccc(NC(=O)C2CC2)c1C 362274 342934896 /nfs/dbraw/zinc/93/48/96/342934896.db2.gz LPRAYGZRPOHWDC-UHFFFAOYSA-N 0 0 189.258 2.652 50 0 AFAARN CCC(=O)Nc1cc(C)ccc1C 362082 342934897 /nfs/dbraw/zinc/93/48/97/342934897.db2.gz LLCRDESLNBFWRK-UHFFFAOYSA-N 0 0 177.247 2.652 50 0 AFAARN CCCC(=O)Nc1ccccc1CC 362086 342934899 /nfs/dbraw/zinc/93/48/99/342934899.db2.gz QZYOAGZENJPAFJ-UHFFFAOYSA-N 0 0 191.274 2.988 50 0 AFAARN CCCC(=O)Nc1ccc(F)cc1 361836 342934910 /nfs/dbraw/zinc/93/49/10/342934910.db2.gz BIWQQFGZTRYRFG-UHFFFAOYSA-N 0 0 181.210 2.564 50 0 AFAARN CCC(=O)Nc1cccc(C)c1C 363540 342934919 /nfs/dbraw/zinc/93/49/19/342934919.db2.gz YBGUAZYPHZLGJX-UHFFFAOYSA-N 0 0 177.247 2.652 50 0 AFAARN Cc1ccc(C)c(OC(=O)C2CC2)c1 383633 342935096 /nfs/dbraw/zinc/93/50/96/342935096.db2.gz VOKXTKJRQAPYKX-UHFFFAOYSA-N 0 0 190.242 2.619 50 0 AFAARN CCC(=O)Nc1cc(Cl)ccc1C 364512 342935108 /nfs/dbraw/zinc/93/51/08/342935108.db2.gz ZJPDCQLVSPUVAT-UHFFFAOYSA-N 0 0 197.665 2.997 50 0 AFAARN Cc1ccc(NC(=O)CC(C)C)cc1 383591 342935110 /nfs/dbraw/zinc/93/51/10/342935110.db2.gz KMGUTHKHSSVKDE-UHFFFAOYSA-N 0 0 191.274 2.980 50 0 AFAARN CC[C@H](C)NC(=O)c1cccc(C)c1 383489 342935157 /nfs/dbraw/zinc/93/51/57/342935157.db2.gz JQFCKFDTTYHZKH-JTQLQIEISA-N 0 0 191.274 2.523 50 0 AFAARN CCC(=O)Oc1ccc(Cl)cc1 363946 342935168 /nfs/dbraw/zinc/93/51/68/342935168.db2.gz XKRRJFYQNKYWPJ-UHFFFAOYSA-N 0 0 184.622 2.655 50 0 AFAARN CC[C@H](C)C(=O)Nc1ccc(C)cc1 365250 342935250 /nfs/dbraw/zinc/93/52/50/342935250.db2.gz ITQJTLHPSXYISZ-JTQLQIEISA-N 0 0 191.274 2.980 50 0 AFAARN CCCC(=O)Nc1cccc(C)c1 383472 342935268 /nfs/dbraw/zinc/93/52/68/342935268.db2.gz HHJVHZGGWADBKL-UHFFFAOYSA-N 0 0 177.247 2.734 50 0 AFAARN CC[C@H](C)NC(=O)c1ccc(C)cc1 383485 342935289 /nfs/dbraw/zinc/93/52/89/342935289.db2.gz TVYWANJJHAGEAL-JTQLQIEISA-N 0 0 191.274 2.523 50 0 AFAARN CCCC(=O)Nc1ccc(CC)cc1 383498 342935306 /nfs/dbraw/zinc/93/53/06/342935306.db2.gz QHNZLTOFZFYWHB-UHFFFAOYSA-N 0 0 191.274 2.988 50 0 AFAARN Cc1ccc(OC(=O)C2CC2)c(C)c1 363930 342935319 /nfs/dbraw/zinc/93/53/19/342935319.db2.gz AMALOTCAMSFBNJ-UHFFFAOYSA-N 0 0 190.242 2.619 50 0 AFAARN Cc1ccc2sc(C)nc2c1 388065 342935541 /nfs/dbraw/zinc/93/55/41/342935541.db2.gz XHANCLXYCNTZMM-UHFFFAOYSA-N 0 0 163.245 2.913 50 0 in-vitro AFAARN CC(C)(C)C(=O)C=C(O)C(C)(C)C 388352 342935602 /nfs/dbraw/zinc/93/56/02/342935602.db2.gz YRAJNWYBUCUFBD-UHFFFAOYSA-N 0 0 184.279 2.607 50 0 in-vitro AFAARN Cc1nc2ccccc2s1 388076 342935648 /nfs/dbraw/zinc/93/56/48/342935648.db2.gz DXYYSGDWQCSKKO-UHFFFAOYSA-N 0 0 149.218 2.605 50 0 endogenous,in-man AFAARN Oc1ccc(Cl)cc1Cl 388057 342935719 /nfs/dbraw/zinc/93/57/19/342935719.db2.gz HFZWRUODUSTPEG-UHFFFAOYSA-N 0 0 163.003 2.699 50 0 endogenous,in-man AFAARN Oc1ccc(Cl)c(Cl)c1 388513 342936011 /nfs/dbraw/zinc/93/60/11/342936011.db2.gz WDNBURPWRNALGP-UHFFFAOYSA-N 0 0 163.003 2.699 50 0 in-vitro AFAARN Cc1ccc(Br)cc1F 389649 342936066 /nfs/dbraw/zinc/93/60/66/342936066.db2.gz YZFVUQSAJMLFOZ-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN Cc1ccc(F)c(Cl)c1 389861 342936367 /nfs/dbraw/zinc/93/63/67/342936367.db2.gz IKNQPNLSEBWZKX-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 in-vitro AFAARN Cc1cc(O)c(C)c(C)c1Cl 393606 342936763 /nfs/dbraw/zinc/93/67/63/342936763.db2.gz LXBONPACIOPBAZ-UHFFFAOYSA-N 0 0 170.639 2.971 50 0 AFAARN CC(C)OC(OC(C)C)OC(C)C 391828 342936797 /nfs/dbraw/zinc/93/67/97/342936797.db2.gz FPIVAWNGRDHRSQ-UHFFFAOYSA-N 0 0 190.283 2.545 50 0 AFAARN CCC(=O)n1ccc2ccccc21 393949 342936984 /nfs/dbraw/zinc/93/69/84/342936984.db2.gz XBYKGSPCVQTMGF-UHFFFAOYSA-N 0 0 173.215 2.692 50 0 AFAARN Cc1cc(-c2ccccc2)on1 394563 342937021 /nfs/dbraw/zinc/93/70/21/342937021.db2.gz FBYQIYSAUFWXQK-UHFFFAOYSA-N 0 0 159.188 2.650 50 0 in-vitro AFAARN CC[C@@H](O)c1ccc(Cl)cc1 394598 342937092 /nfs/dbraw/zinc/93/70/92/342937092.db2.gz TXAWBKBMGZKBNN-SECBINFHSA-N 0 0 170.639 2.783 50 0 in-vitro AFAARN CCc1nc2cc(C)c(C)cc2[nH]1 393655 342937151 /nfs/dbraw/zinc/93/71/51/342937151.db2.gz LAQXERCZJGYYGM-UHFFFAOYSA-N 0 0 174.247 2.742 50 0 in-vitro AFAARN CC[C@H](O)c1ccc(Cl)cc1 394597 342937180 /nfs/dbraw/zinc/93/71/80/342937180.db2.gz TXAWBKBMGZKBNN-VIFPVBQESA-N 0 0 170.639 2.783 50 0 in-vitro AFAARN OC1(c2ccc(F)cc2)CCCCC1 393903 342937203 /nfs/dbraw/zinc/93/72/03/342937203.db2.gz AQUBFIGZUKRAOL-UHFFFAOYSA-N 0 0 194.249 2.977 50 0 AFAARN CCCC(=O)c1cccs1 394340 342937228 /nfs/dbraw/zinc/93/72/28/342937228.db2.gz YXHIINNJOGKPLF-UHFFFAOYSA-N 0 0 154.234 2.731 50 0 endogenous,in-man AFAARN CC1(C)Nc2ccccc2S1 394618 342937410 /nfs/dbraw/zinc/93/74/10/342937410.db2.gz VDAZKOYYAWJGJT-UHFFFAOYSA-N 0 0 165.261 2.940 50 0 in-vitro AFAARN Cc1nc2cc(C)c(C)cc2o1 394635 342937456 /nfs/dbraw/zinc/93/74/56/342937456.db2.gz PDVDINPEWGXOHX-UHFFFAOYSA-N 0 0 161.204 2.753 50 0 in-vitro AFAARN Cc1ccc(Br)c(F)c1 395575 342937462 /nfs/dbraw/zinc/93/74/62/342937462.db2.gz SLFNGVGRINFJLK-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN Cc1ccc(NC(=O)OC(C)C)cc1 395483 342937486 /nfs/dbraw/zinc/93/74/86/342937486.db2.gz OCJDJZUWXVNOQW-UHFFFAOYSA-N 0 0 193.246 2.952 50 0 AFAARN Cc1ccccc1NC(=O)OC(C)C 395275 342937516 /nfs/dbraw/zinc/93/75/16/342937516.db2.gz ZXWUJVHQAPETCL-UHFFFAOYSA-N 0 0 193.246 2.952 50 0 AFAARN Cc1cccnc1Nc1ncccc1C 394963 342937517 /nfs/dbraw/zinc/93/75/17/342937517.db2.gz SWCJQYIYJWWIER-UHFFFAOYSA-N 0 0 199.257 2.837 50 0 AFAARN CC(C)OC(=O)Nc1ccccc1 395011 342937560 /nfs/dbraw/zinc/93/75/60/342937560.db2.gz VXPLXMJHHKHSOA-UHFFFAOYSA-N 0 0 179.219 2.644 50 0 in-vitro AFAARN Cc1ccc2c(c1)C(=O)CCS2 396788 342937747 /nfs/dbraw/zinc/93/77/47/342937747.db2.gz BYWVVMGBFKFYMY-UHFFFAOYSA-N 0 0 178.256 2.674 50 0 AFAARN CCC1(C)SCCS1 397809 342937752 /nfs/dbraw/zinc/93/77/52/342937752.db2.gz HTKIVHYYNMKZDN-UHFFFAOYSA-N 0 0 148.296 2.593 50 0 AFAARN CCc1cccc(C)c1NC(=O)OC 397381 342937812 /nfs/dbraw/zinc/93/78/12/342937812.db2.gz COAOLPUKHOICNM-UHFFFAOYSA-N 0 0 193.246 2.736 50 0 AFAARN Cc1ccc(C(=O)C(C)(C)C)cc1N 398934 342937815 /nfs/dbraw/zinc/93/78/15/342937815.db2.gz AXYRXJQGLLQYIA-UHFFFAOYSA-N 0 0 191.274 2.806 50 0 AFAARN Cc1ccc2cc(N(C)C)ccc2n1 396728 342937835 /nfs/dbraw/zinc/93/78/35/342937835.db2.gz JGRWYZQONRFIFH-UHFFFAOYSA-N 0 0 186.258 2.609 50 0 AFAARN Cc1ccccc1NC(=O)NC(C)C 396590 342937900 /nfs/dbraw/zinc/93/79/00/342937900.db2.gz FAHNWWDLNJEBSJ-UHFFFAOYSA-N 0 0 192.262 2.525 50 0 AFAARN Cc1cccc(C)c1NC(=O)C1CC1 400179 342938228 /nfs/dbraw/zinc/93/82/28/342938228.db2.gz OAUVRSPOROSVPP-UHFFFAOYSA-N 0 0 189.258 2.652 50 0 AFAARN CCC(=O)c1ccc(F)cc1F 403142 342938248 /nfs/dbraw/zinc/93/82/48/342938248.db2.gz UZWOADNMVRRYDE-UHFFFAOYSA-N 0 0 170.158 2.558 50 0 in-vitro AFAARN CC(C)c1ccc(O)cc1N(C)C 399997 342938250 /nfs/dbraw/zinc/93/82/50/342938250.db2.gz KHSWYBWSILLJFZ-UHFFFAOYSA-N 0 0 179.263 2.582 50 0 AFAARN CCc1ccccc1NC(=O)C1CC1 401517 342938293 /nfs/dbraw/zinc/93/82/93/342938293.db2.gz FEFWSPUAOUOGNG-UHFFFAOYSA-N 0 0 189.258 2.598 50 0 AFAARN CC[C@H]1OC[C@H](c2ccccc2)O1 402190 342938311 /nfs/dbraw/zinc/93/83/11/342938311.db2.gz YKGKRDIKDNYZNF-MNOVXSKESA-N 0 0 178.231 2.511 50 0 AFAARN C[C@H]1CC(=O)c2cc(Cl)ccc2N1 401180 342938368 /nfs/dbraw/zinc/93/83/68/342938368.db2.gz RGCKLWIJZOSAAP-LURJTMIESA-N 0 0 195.649 2.727 50 0 AFAARN CC(C)[C@@H]1OC[C@H](c2ccccc2)O1 402185 342938346 /nfs/dbraw/zinc/93/83/46/342938346.db2.gz LYTZYXJGLNHQAS-VXGBXAGGSA-N 0 0 192.258 2.757 50 0 in-vitro AFAARN CC1(C)OC[C@@H](c2ccccc2)O1 399621 342938348 /nfs/dbraw/zinc/93/83/48/342938348.db2.gz SFDXYHMRHIVYET-JTQLQIEISA-N 0 0 178.231 2.511 50 0 AFAARN CC(C)[C@@H]1OC[C@@H](c2ccccc2)O1 402183 342938353 /nfs/dbraw/zinc/93/83/53/342938353.db2.gz LYTZYXJGLNHQAS-NWDGAFQWSA-N 0 0 192.258 2.757 50 0 in-vitro AFAARN CC[C@@H]1OC[C@H](c2ccccc2)O1 402191 342938357 /nfs/dbraw/zinc/93/83/57/342938357.db2.gz YKGKRDIKDNYZNF-GHMZBOCLSA-N 0 0 178.231 2.511 50 0 AFAARN CC(C)[C@H]1OC[C@@H](c2ccccc2)O1 402182 342938365 /nfs/dbraw/zinc/93/83/65/342938365.db2.gz LYTZYXJGLNHQAS-RYUDHWBXSA-N 0 0 192.258 2.757 50 0 in-vitro AFAARN C[C@H]1CCCCN1C(=O)OC(C)(C)C 403407 342938447 /nfs/dbraw/zinc/93/84/47/342938447.db2.gz DHJKRRZIUOQEFW-VIFPVBQESA-N 0 0 199.294 2.796 50 0 in-vitro AFAARN Cc1ccc(-c2ccc(C)cn2)nc1 403335 342938532 /nfs/dbraw/zinc/93/85/32/342938532.db2.gz PTRATZCAGVBFIQ-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 investigational AFAARN Cc1cc(O)c(Cl)cc1C 404321 342938622 /nfs/dbraw/zinc/93/86/22/342938622.db2.gz PSOJLBXHRBFLLQ-UHFFFAOYSA-N 0 0 156.612 2.662 50 0 in-vitro AFAARN Cc1cc2cc(F)ccc2[nH]1 403325 342938689 /nfs/dbraw/zinc/93/86/89/342938689.db2.gz JJIUISYYTFDATN-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN CCCC(=O)Nc1ccc(C)cc1 405574 342938829 /nfs/dbraw/zinc/93/88/29/342938829.db2.gz KQPVRCMWSSRUKH-UHFFFAOYSA-N 0 0 177.247 2.734 50 0 AFAARN Cc1c(F)c(F)cc(F)c1F 406985 342938842 /nfs/dbraw/zinc/93/88/42/342938842.db2.gz POMGTQLCZJZYAM-UHFFFAOYSA-N 0 0 164.101 2.551 50 0 AFAARN Cc1ccc(Cl)c(N)c1Cl 407039 342938885 /nfs/dbraw/zinc/93/88/85/342938885.db2.gz AYVZXDFCFQSWJD-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 in-vitro AFAARN CCC(=O)c1cccc(Cl)c1 407109 342938916 /nfs/dbraw/zinc/93/89/16/342938916.db2.gz PQWGFUFROKIJBO-UHFFFAOYSA-N 0 0 168.623 2.933 50 0 in-vitro AFAARN CCCC(=O)N[C@H](C)c1ccccc1 405583 342938934 /nfs/dbraw/zinc/93/89/34/342938934.db2.gz IEXZQIBYHMBUJQ-SNVBAGLBSA-N 0 0 191.274 2.664 50 0 AFAARN CC(C)(C)C(=O)CCc1cccnc1 405002 342938962 /nfs/dbraw/zinc/93/89/62/342938962.db2.gz FYUWCKNIGYMKSX-UHFFFAOYSA-N 0 0 191.274 2.629 50 0 AFAARN CCCC(=O)N[C@@H](C)c1ccccc1 405582 342938991 /nfs/dbraw/zinc/93/89/91/342938991.db2.gz IEXZQIBYHMBUJQ-JTQLQIEISA-N 0 0 191.274 2.664 50 0 AFAARN Cc1cc(F)ccc1Cl 407095 342939012 /nfs/dbraw/zinc/93/90/12/342939012.db2.gz NIOGDCDTKPQEAT-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 in-vitro AFAARN Cc1ccc(Cl)cc1N(C)C 409838 342939152 /nfs/dbraw/zinc/93/91/52/342939152.db2.gz GBSMROGILKPOTQ-UHFFFAOYSA-N 0 0 169.655 2.714 50 0 AFAARN Cc1nc2cc(F)ccc2s1 409340 342939157 /nfs/dbraw/zinc/93/91/57/342939157.db2.gz LDBFGRGBYVULTJ-UHFFFAOYSA-N 0 0 167.208 2.744 50 0 in-vitro AFAARN CC(=O)Nc1cccc2ccccc12 408695 342939162 /nfs/dbraw/zinc/93/91/62/342939162.db2.gz OKQIEBVRUGLWOR-UHFFFAOYSA-N 0 0 185.226 2.798 50 0 in-vitro AFAARN CCC(=O)Nc1cccc(Cl)c1 409518 342939164 /nfs/dbraw/zinc/93/91/64/342939164.db2.gz LNXSTOYGBVLUGY-UHFFFAOYSA-N 0 0 183.638 2.689 50 0 AFAARN CCc1cc(O)ccc1Cl 409248 342939168 /nfs/dbraw/zinc/93/91/68/342939168.db2.gz DVKVZPIRWWREJC-UHFFFAOYSA-N 0 0 156.612 2.608 50 0 in-vitro AFAARN [O-]c1c(Cl)cc(F)cc1Cl 409267 342939216 /nfs/dbraw/zinc/93/92/16/342939216.db2.gz BOJVIFKSTRCIRJ-UHFFFAOYSA-N 0 0 180.993 2.838 50 0 in-vitro AFAARN Fc1ccc(Br)c(F)c1 409193 342939233 /nfs/dbraw/zinc/93/92/33/342939233.db2.gz MGHBDQZXPCTTIH-UHFFFAOYSA-N 0 0 192.990 2.727 50 0 in-vitro AFAARN CCC(=O)Nc1ccccc1Cl 409519 342939238 /nfs/dbraw/zinc/93/92/38/342939238.db2.gz VCVUMBWLSGNGFA-UHFFFAOYSA-N 0 0 183.638 2.689 50 0 AFAARN Cc1c(F)c(F)c(C)c(F)c1F 409360 342939263 /nfs/dbraw/zinc/93/92/63/342939263.db2.gz IWKPBYPUIPVYNZ-UHFFFAOYSA-N 0 0 178.128 2.860 50 0 AFAARN O=c1[nH]c2c(Cl)cccc2s1 408034 342939286 /nfs/dbraw/zinc/93/92/86/342939286.db2.gz MBFOZAKOORJAMK-UHFFFAOYSA-N 0 0 185.635 2.655 50 0 in-vitro AFAARN CC(=O)Nc1c(C)cccc1Cl 408070 342939298 /nfs/dbraw/zinc/93/92/98/342939298.db2.gz VFGNPYWQUOSOSR-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 in-vitro AFAARN CCC(=O)Nc1cc(C)c(C)cc1C 410321 342939494 /nfs/dbraw/zinc/93/94/94/342939494.db2.gz YPJBOPTWACDZBK-UHFFFAOYSA-N 0 0 191.274 2.960 50 0 AFAARN CC1=CC[P@](=O)(c2ccccc2)C1 478337 342939513 /nfs/dbraw/zinc/93/95/13/342939513.db2.gz DBZGWWBWDYGSRA-CYBMUJFWSA-N 0 0 192.198 2.635 50 0 AFAARN Cc1cc2c(s1)CCCCC(=O)N2 434534 342939658 /nfs/dbraw/zinc/93/96/58/342939658.db2.gz STFJRPRJXWICAP-UHFFFAOYSA-N 0 0 195.287 2.721 50 0 AFAARN CC1=CC[P@@](=O)(c2ccccc2)C1 478338 342939672 /nfs/dbraw/zinc/93/96/72/342939672.db2.gz DBZGWWBWDYGSRA-ZDUSSCGKSA-N 0 0 192.198 2.635 50 0 AFAARN CC[C@H](C)C(=O)Nc1ccccc1 480596 342939692 /nfs/dbraw/zinc/93/96/92/342939692.db2.gz YQRDADVUUPKUBC-VIFPVBQESA-N 0 0 177.247 2.671 50 0 AFAARN Cc1ccc(OC(=O)C(C)C)cc1 410090 342939702 /nfs/dbraw/zinc/93/97/02/342939702.db2.gz UPPSFGGDKACIKP-UHFFFAOYSA-N 0 0 178.231 2.556 50 0 endogenous,in-man AFAARN CCn1c2ccccc2n2cc(C)nc12 439122 342939719 /nfs/dbraw/zinc/93/97/19/342939719.db2.gz FXXJLTQSTDARKB-UHFFFAOYSA-N 0 0 199.257 2.617 50 0 AFAARN CCC(=O)Nc1cccc(Cl)c1C 410320 342939727 /nfs/dbraw/zinc/93/97/27/342939727.db2.gz SNNCKESIIASLFW-UHFFFAOYSA-N 0 0 197.665 2.997 50 0 AFAARN CC(=O)OC(C)(C)Cc1ccccc1 410076 342939746 /nfs/dbraw/zinc/93/97/46/342939746.db2.gz FLUWAIIVLCVEKF-UHFFFAOYSA-N 0 0 192.258 2.571 50 0 endogenous,in-man AFAARN C[C@H]1C[C@H](O)c2cc(Cl)ccc2N1 494656 342939902 /nfs/dbraw/zinc/93/99/02/342939902.db2.gz HKNIUAPFBJQFIX-WKEGUHRASA-N 0 0 197.665 2.578 50 0 AFAARN Cc1ccc2c(C)cc(=O)oc2c1C 485696 342939905 /nfs/dbraw/zinc/93/99/05/342939905.db2.gz SQUBBLKWEKHJLJ-UHFFFAOYSA-N 0 0 188.226 2.718 50 0 AFAARN Cc1ccc(C)n1Cc1cccnc1 494921 342939909 /nfs/dbraw/zinc/93/99/09/342939909.db2.gz SFDVOLAIVHKTCH-UHFFFAOYSA-N 0 0 186.258 2.548 50 0 AFAARN CC(C)Cn1cnc2ccccc21 500909 342939927 /nfs/dbraw/zinc/93/99/27/342939927.db2.gz VZDLNMJLPUIVIN-UHFFFAOYSA-N 0 0 174.247 2.692 50 0 in-vitro AFAARN Cc1ccc(C)n1Cc1ccncc1 493937 342939970 /nfs/dbraw/zinc/93/99/70/342939970.db2.gz MHFRUOPVRWSGSA-UHFFFAOYSA-N 0 0 186.258 2.548 50 0 AFAARN Cc1ccc(-c2cn3c(n2)CCC3)cc1 492872 342939983 /nfs/dbraw/zinc/93/99/83/342939983.db2.gz NUYSCDYRHYLVIG-UHFFFAOYSA-N 0 0 198.269 2.805 50 0 AFAARN CCC(=O)Nc1c(C)cc(C)cc1C 493227 342939997 /nfs/dbraw/zinc/93/99/97/342939997.db2.gz AQBZEZFDJWSZLE-UHFFFAOYSA-N 0 0 191.274 2.960 50 0 AFAARN C[C@H](CC1OCCO1)CC(C)(C)C 492501 342940008 /nfs/dbraw/zinc/94/00/08/342940008.db2.gz AUTULYGUYGPRMN-SECBINFHSA-N 0 0 186.295 2.822 50 0 AFAARN CC(C)n1cnc2ccccc21 499712 342940048 /nfs/dbraw/zinc/94/00/48/342940048.db2.gz UMJVKPYTXOUBSB-UHFFFAOYSA-N 0 0 160.220 2.617 50 0 AFAARN Cc1cc2c3cccn3ccn2c1 492436 342940050 /nfs/dbraw/zinc/94/00/50/342940050.db2.gz HISXEXBGIKZGQV-UHFFFAOYSA-N 0 0 170.215 2.500 50 0 AFAARN CC1=C(C)C(C)(C)NC(=O)S1 500676 342940067 /nfs/dbraw/zinc/94/00/67/342940067.db2.gz RTSLUIVAASXCFL-UHFFFAOYSA-N 0 0 171.265 2.515 50 0 AFAARN CCCC(=O)[C@H]1CCOC(C)(C)C1 507425 342940303 /nfs/dbraw/zinc/94/03/03/342940303.db2.gz LIZFMFUFFJOVCU-VIFPVBQESA-N 0 0 184.279 2.561 50 0 in-vitro AFAARN CCn1cnc2cc(C)c(C)cc21 509822 342940306 /nfs/dbraw/zinc/94/03/06/342940306.db2.gz YCJYZUKUIGPUHA-UHFFFAOYSA-N 0 0 174.247 2.673 50 0 AFAARN Cc1nc(Cl)ccc1Cl 506745 342940325 /nfs/dbraw/zinc/94/03/25/342940325.db2.gz SXDFGRKJVDBFML-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 AFAARN CC1=C[C@H](C)C2(COCOC2)[C@H](C)C1 518815 342940366 /nfs/dbraw/zinc/94/03/66/342940366.db2.gz JYDWOSCGQPCWRO-WDEREUQCSA-N 0 0 196.290 2.599 50 0 biogenic AFAARN CCCC(=O)[C@@H]1CCOC(C)(C)C1 507426 342940379 /nfs/dbraw/zinc/94/03/79/342940379.db2.gz LIZFMFUFFJOVCU-SECBINFHSA-N 0 0 184.279 2.561 50 0 in-vitro AFAARN CCCC(=O)Nc1ccc(F)cc1F 514131 342940433 /nfs/dbraw/zinc/94/04/33/342940433.db2.gz YTNOCFWORLUHSA-UHFFFAOYSA-N 0 0 199.200 2.703 50 0 AFAARN Cc1c(Cl)ccc2nsnc12 500929 342940442 /nfs/dbraw/zinc/94/04/42/342940442.db2.gz HZPAPCAIDLEWIE-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 AFAARN CCc1cc2cnsc2s1 501118 342940462 /nfs/dbraw/zinc/94/04/62/342940462.db2.gz ONTIRPZEYCXCFH-UHFFFAOYSA-N 0 0 169.274 2.920 50 0 AFAARN CC1=C[C@@H](C)C2(COCOC2)[C@@H](C)C1 518812 342940485 /nfs/dbraw/zinc/94/04/85/342940485.db2.gz JYDWOSCGQPCWRO-MNOVXSKESA-N 0 0 196.290 2.599 50 0 biogenic AFAARN CCc1cc2c(Cl)ncnc2s1 502269 342940524 /nfs/dbraw/zinc/94/05/24/342940524.db2.gz IYTRSBKGPIDYHI-UHFFFAOYSA-N 0 0 198.678 2.907 50 0 in-vitro AFAARN CC1(C)CC[C@@H]([C@@H]2CCCCC2=O)O1 526734 342940695 /nfs/dbraw/zinc/94/06/95/342940695.db2.gz KJHYLOVDJJYXEH-KOLCDFICSA-N 0 0 196.290 2.703 50 0 biogenic AFAARN CC1(C)CC[C@H]([C@@H]2CCCCC2=O)O1 526735 342940720 /nfs/dbraw/zinc/94/07/20/342940720.db2.gz KJHYLOVDJJYXEH-MWLCHTKSSA-N 0 0 196.290 2.703 50 0 biogenic AFAARN CC1=NC(=O)C(c2ccccc2)S1 546876 342940745 /nfs/dbraw/zinc/94/07/45/342940745.db2.gz CHPWCJPTUQCLMQ-UHFFFAOYSA-N 0 0 191.255 2.824 50 0 AFAARN ClC1(Cl)CC12CCC2 544320 342940776 /nfs/dbraw/zinc/94/07/76/342940776.db2.gz QXGJRKIAUUUNJH-UHFFFAOYSA-N 0 0 151.036 2.734 50 0 AFAARN Cc1ccc2ncnc(Cl)c2c1 536111 342940794 /nfs/dbraw/zinc/94/07/94/342940794.db2.gz XNILKVADCMYCQT-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN CC1(C)CC[C@@H]([C@H]2CCCCC2=O)O1 526731 342940837 /nfs/dbraw/zinc/94/08/37/342940837.db2.gz KJHYLOVDJJYXEH-ONGXEEELSA-N 0 0 196.290 2.703 50 0 biogenic AFAARN Cc1cccc(C(=O)NC(C)(C)C)c1 579313 342941150 /nfs/dbraw/zinc/94/11/50/342941150.db2.gz NXWCMTQWZWYTCT-UHFFFAOYSA-N 0 0 191.274 2.523 50 0 in-vitro AFAARN C[C@]12Nc3ccccc3[C@@]1(C)CCO2 804408 342941770 /nfs/dbraw/zinc/94/17/70/342941770.db2.gz VMUKXPKOVINFFM-VXGBXAGGSA-N 0 0 189.258 2.506 50 0 AFAARN C[C@@]12Nc3ccccc3[C@]1(C)CCO2 804411 342941780 /nfs/dbraw/zinc/94/17/80/342941780.db2.gz VMUKXPKOVINFFM-RYUDHWBXSA-N 0 0 189.258 2.506 50 0 AFAARN CC1=CC[C@@H]2C[C@H]1C2(C)C 967579 342942260 /nfs/dbraw/zinc/94/22/60/342942260.db2.gz GRWFGVWFFZKLTI-RKDXNWHRSA-N 0 0 136.238 2.999 50 0 endogenous,in-man AFAARN CC1=CC[C@H]2C[C@@H]1C2(C)C 967580 342942272 /nfs/dbraw/zinc/94/22/72/342942272.db2.gz GRWFGVWFFZKLTI-IUCAKERBSA-N 0 0 136.238 2.999 50 0 endogenous,in-man AFAARN CC12CCC(CC1)C(C)(C)O2 967566 342942280 /nfs/dbraw/zinc/94/22/80/342942280.db2.gz WEEGYLXZBRQIMU-UHFFFAOYSA-N 0 0 154.253 2.744 50 0 biogenic,fda AFAARN CC(C)[C@@H]1CC[C@H](C)CC1=O 968037 342942282 /nfs/dbraw/zinc/94/22/82/342942282.db2.gz NFLGAXVYCFJBMK-IUCAKERBSA-N 0 0 154.253 2.648 50 0 endogenous,in-man AFAARN Cc1ccc2cccc(C)c2n1 967176 342942294 /nfs/dbraw/zinc/94/22/94/342942294.db2.gz BELFSAVWJLQIBB-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 in-vitro AFAARN CC1=CC[C@H](C(C)(C)O)CC1 967799 342942311 /nfs/dbraw/zinc/94/23/11/342942311.db2.gz WUOACPNHFRMFPN-VIFPVBQESA-N 0 0 154.253 2.504 50 0 endogenous,in-man AFAARN Cc1cc2ccccc2nc1C 967169 342942316 /nfs/dbraw/zinc/94/23/16/342942316.db2.gz FBOFHVFMPNNIKN-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 AFAARN CC(C)[C@H]1CC[C@H](C)CC1=O 967523 342942361 /nfs/dbraw/zinc/94/23/61/342942361.db2.gz NFLGAXVYCFJBMK-DTWKUNHWSA-N 0 0 154.253 2.648 50 0 endogenous,in-man AFAARN Cc1cc(C)nc(Nc2ccccc2)n1 967734 342942368 /nfs/dbraw/zinc/94/23/68/342942368.db2.gz ZLIBICFPKPWGIZ-UHFFFAOYSA-N 0 0 199.257 2.837 50 0 endogenous,in-man AFAARN Cc1ccc(C(C)C)c(O)c1 967597 342942376 /nfs/dbraw/zinc/94/23/76/342942376.db2.gz MGSRCZKZVOBKFT-UHFFFAOYSA-N 0 0 150.221 2.824 50 0 biogenic,fda AFAARN CC1=CC[C@@H]2[C@H](C1)C2(C)C 967794 342942403 /nfs/dbraw/zinc/94/24/03/342942403.db2.gz BQOFWKZOCNGFEC-BDAKNGLRSA-N 0 0 136.238 2.999 50 0 endogenous,in-man AFAARN CC(C)[C@@H]1CC[C@@H](C)CC1=O 967796 342942408 /nfs/dbraw/zinc/94/24/08/342942408.db2.gz NFLGAXVYCFJBMK-BDAKNGLRSA-N 0 0 154.253 2.648 50 0 endogenous,in-man AFAARN Cc1c(Cl)ccc2sc(N)nc12 938940 342942413 /nfs/dbraw/zinc/94/24/13/342942413.db2.gz ORCGZHQFPODCCH-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 in-vitro AFAARN Cc1cnc2ccccc2c1C 967168 342942425 /nfs/dbraw/zinc/94/24/25/342942425.db2.gz QOSYOGXDDHFINM-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 AFAARN CC1=CC[C@H]2[C@@H](C1)C2(C)C 967562 342942464 /nfs/dbraw/zinc/94/24/64/342942464.db2.gz BQOFWKZOCNGFEC-DTWKUNHWSA-N 0 0 136.238 2.999 50 0 endogenous,in-man AFAARN Cc1cncc2ccccc12 967165 342942499 /nfs/dbraw/zinc/94/24/99/342942499.db2.gz OCOLIBYZTNPPAB-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN CCc1ccc(NC(=O)C(C)C)cc1 1016955 342942635 /nfs/dbraw/zinc/94/26/35/342942635.db2.gz ALSHELPJXZVLFR-UHFFFAOYSA-N 0 0 191.274 2.844 50 0 AFAARN CCC(=O)Nc1ccc(CC)cc1 1016958 342942707 /nfs/dbraw/zinc/94/27/07/342942707.db2.gz LKNFCBOZWHSNEJ-UHFFFAOYSA-N 0 0 177.247 2.598 50 0 AFAARN CCCC12CCC(O)(CC1)CC2 976686 342942748 /nfs/dbraw/zinc/94/27/48/342942748.db2.gz IWEZNQVRJZTFLL-UHFFFAOYSA-N 0 0 168.280 2.872 50 0 AFAARN Cc1csc(-c2cccnc2)n1 968481 342942810 /nfs/dbraw/zinc/94/28/10/342942810.db2.gz MOUXQYCTQDNCAQ-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 in-vitro AFAARN c1c2c(nc3c1CCCC3)CCCC2 1037184 342943138 /nfs/dbraw/zinc/94/31/38/342943138.db2.gz LLCXJIQXTXEQID-UHFFFAOYSA-N 0 0 187.286 2.839 50 0 in-vitro AFAARN Cc1ccc(-n2cccc2)cc1 1043619 342943148 /nfs/dbraw/zinc/94/31/48/342943148.db2.gz VYUNLDVEMSMJNP-UHFFFAOYSA-N 0 0 157.216 2.786 50 0 in-vitro AFAARN C[C@H](O)c1cccc2ccccc12 1038912 342943154 /nfs/dbraw/zinc/94/31/54/342943154.db2.gz CDRQOYRPWJULJN-VIFPVBQESA-N 0 0 172.227 2.893 50 0 in-vitro AFAARN C[C@H](O)c1ccc2ccccc2c1 1038915 342943260 /nfs/dbraw/zinc/94/32/60/342943260.db2.gz AXRKCRWZRKETCK-VIFPVBQESA-N 0 0 172.227 2.893 50 0 in-vitro AFAARN Cc1c(C)c(C)c(CO)c(C)c1C 1048163 342943324 /nfs/dbraw/zinc/94/33/24/342943324.db2.gz CMBCAWNOBIGGTE-UHFFFAOYSA-N 0 0 178.275 2.721 50 0 AFAARN CC(=O)c1ccc(C2CC2)cc1 1231949 342943504 /nfs/dbraw/zinc/94/35/04/342943504.db2.gz SWHHCKFQUJBPPQ-UHFFFAOYSA-N 0 0 160.216 2.767 50 0 AFAARN Oc1cccc2c1Cc1ccccc1-2 1231941 342943518 /nfs/dbraw/zinc/94/35/18/342943518.db2.gz PWFLISNWYDWJHX-UHFFFAOYSA-N 0 0 182.222 2.963 50 0 in-vitro AFAARN Cc1ccc(O)c(C(C)(C)C)c1 1085206 342943527 /nfs/dbraw/zinc/94/35/27/342943527.db2.gz IKEHOXWJQXIQAG-UHFFFAOYSA-N 0 0 164.248 2.998 50 0 in-vitro AFAARN CC(O)(c1ccccc1)c1ccccc1 1090568 342943529 /nfs/dbraw/zinc/94/35/29/342943529.db2.gz GIMDPFBLSKQRNP-UHFFFAOYSA-N 0 0 198.265 2.942 50 0 in-vitro AFAARN Cc1[nH]c2ccccc2c1C 1081072 342943531 /nfs/dbraw/zinc/94/35/31/342943531.db2.gz PYFVEIDRTLBMHG-UHFFFAOYSA-N 0 0 145.205 2.785 50 0 AFAARN Cc1cc(Cl)cc(C)c1O 1081485 342943534 /nfs/dbraw/zinc/94/35/34/342943534.db2.gz VWYKSJIPZHRLNO-UHFFFAOYSA-N 0 0 156.612 2.662 50 0 AFAARN Cc1cc(C)c(N(C)C)c(C)c1 1081122 342943541 /nfs/dbraw/zinc/94/35/41/342943541.db2.gz JZBZLRKFJWQZHU-UHFFFAOYSA-N 0 0 163.264 2.678 50 0 in-vitro AFAARN C/C=C/C(=O)Nc1cccc(Cl)c1 1227645 342943552 /nfs/dbraw/zinc/94/35/52/342943552.db2.gz DYPIIHRTZAUBPA-DUXPYHPUSA-N 0 0 195.649 2.855 50 0 AFAARN OC1(Cc2ccccc2)CCCCC1 1232429 342943561 /nfs/dbraw/zinc/94/35/61/342943561.db2.gz FELACZRZMOTSPB-UHFFFAOYSA-N 0 0 190.286 2.924 50 0 AFAARN Cc1ccc([C@H](O)C(C)C)cc1 1233146 342943577 /nfs/dbraw/zinc/94/35/77/342943577.db2.gz PKSSQQPDFFZHEU-LLVKDONJSA-N 0 0 164.248 2.684 50 0 AFAARN Cc1csc(C(C)C)n1 1081496 342943591 /nfs/dbraw/zinc/94/35/91/342943591.db2.gz OFLXNHNYPQPQKW-UHFFFAOYSA-N 0 0 141.239 2.575 50 0 endogenous,in-man AFAARN Cc1ccc2c(C)ccc(O)c2n1 1233328 342943625 /nfs/dbraw/zinc/94/36/25/342943625.db2.gz GQUFSGXAEOXQJC-UHFFFAOYSA-N 0 0 173.215 2.557 50 0 in-vitro AFAARN Cc1ccc([C@@H](O)C(C)C)cc1 1233147 342943635 /nfs/dbraw/zinc/94/36/35/342943635.db2.gz PKSSQQPDFFZHEU-NSHDSACASA-N 0 0 164.248 2.684 50 0 AFAARN Cc1cc(Cl)cc(Cl)c1N 1081550 342943694 /nfs/dbraw/zinc/94/36/94/342943694.db2.gz UAISVUGQLKXPFF-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 AFAARN CCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2 1297861 342944012 /nfs/dbraw/zinc/94/40/12/342944012.db2.gz LJFGNNHKXSJWFF-ZYANWLCNSA-N 0 0 180.291 2.728 50 0 AFAARN Cc1cc(C)c(C)cc1C 1295393 342944233 /nfs/dbraw/zinc/94/42/33/342944233.db2.gz SQNZJJAZBFDUTD-UHFFFAOYSA-N 0 0 134.222 2.920 50 0 in-vitro AFAARN Cc1ccc(-c2cnc3n2CCC3)cc1 1279405 342944240 /nfs/dbraw/zinc/94/42/40/342944240.db2.gz RPSUJVXASFQLSR-UHFFFAOYSA-N 0 0 198.269 2.805 50 0 AFAARN CC[C@H](C)Sc1snnc1C 1388096 342944412 /nfs/dbraw/zinc/94/44/12/342944412.db2.gz NUQFMCMHBXFRNA-YFKPBYRVSA-N 0 0 188.321 2.737 50 0 AFAARN C[C@H](O)c1ccc(-n2cccc2)cc1 1393543 342944440 /nfs/dbraw/zinc/94/44/40/342944440.db2.gz IADAUMAMSILNIE-JTQLQIEISA-N 0 0 187.242 2.531 50 0 AFAARN Cc1nnsc1SC(C)(C)C 1385584 342944490 /nfs/dbraw/zinc/94/44/90/342944490.db2.gz HPALQPLSWVISTB-UHFFFAOYSA-N 0 0 188.321 2.737 50 0 AFAARN Cc1cc2c(cn1)Cc1ccccc1-2 1322584 342944586 /nfs/dbraw/zinc/94/45/86/342944586.db2.gz BFZOJLKTCKUREY-UHFFFAOYSA-N 0 0 181.238 2.961 50 0 biogenic AFAARN Cc1nc2c(Cl)cccc2[nH]1 1398722 342944855 /nfs/dbraw/zinc/94/48/55/342944855.db2.gz LRJKAKFRLUGCMH-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN O=c1oc2ccccc2c2occc12 1403528 342944943 /nfs/dbraw/zinc/94/49/43/342944943.db2.gz PJSRBPQIBGEFRC-UHFFFAOYSA-N 0 0 186.166 2.539 50 0 AFAARN CC[C@H](C)COc1ccc(O)cc1 1405422 342945048 /nfs/dbraw/zinc/94/50/48/342945048.db2.gz GCQBIYCSSJYFJX-VIFPVBQESA-N 0 0 180.247 2.817 50 0 AFAARN Cc1cc(Cl)cc2nc[nH]c12 1433102 342945255 /nfs/dbraw/zinc/94/52/55/342945255.db2.gz XKWUSIGMAXJOMF-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN Cc1cccnc1-c1ccc(N)cc1 1437374 342945318 /nfs/dbraw/zinc/94/53/18/342945318.db2.gz RRJCQDVMUGNYKU-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN CCCN(CCC)C(=O)C1CCCC1 1458773 342945732 /nfs/dbraw/zinc/94/57/32/342945732.db2.gz PPXWCKCNBVSYDF-UHFFFAOYSA-N 0 0 197.322 2.825 50 0 AFAARN c1cnc2c(c1)ccc1cc[nH]c12 1496000 342945790 /nfs/dbraw/zinc/94/57/90/342945790.db2.gz WNCAJASYDRNBHG-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 in-vitro AFAARN CC(C)[C@@H](O)C1CCCCC1 1481755 342945842 /nfs/dbraw/zinc/94/58/42/342945842.db2.gz DZNUOUOIPRQTTB-SNVBAGLBSA-N 0 0 156.269 2.584 50 0 in-man AFAARN Cc1cccc(-n2cccc2C=O)c1 1527087 342946149 /nfs/dbraw/zinc/94/61/49/342946149.db2.gz RALCOJSRRRTXKX-UHFFFAOYSA-N 0 0 185.226 2.598 50 0 in-vitro AFAARN Cc1ccccc1-n1cccc1 1519709 342946153 /nfs/dbraw/zinc/94/61/53/342946153.db2.gz WZAWYAGHQJNKTF-UHFFFAOYSA-N 0 0 157.216 2.786 50 0 in-vitro AFAARN CCCN(CCC)C(=O)SCC 1532147 342946558 /nfs/dbraw/zinc/94/65/58/342946558.db2.gz GUVLYNGULCJVDO-UHFFFAOYSA-N 0 0 189.324 2.982 50 0 in-vitro AFAARN CCCCC(=O)OCCC(C)C 1566492 342947780 /nfs/dbraw/zinc/94/77/80/342947780.db2.gz UBLAMKHIFZBBSS-UHFFFAOYSA-N 0 0 172.268 2.766 50 0 endogenous,in-man AFAARN Cc1ccc(N)c2ccccc12 1565465 342947786 /nfs/dbraw/zinc/94/77/86/342947786.db2.gz MQFYUZCANYLWEI-UHFFFAOYSA-N 0 0 157.216 2.730 50 0 in-vitro AFAARN CCc1c[nH]c2ccccc12 1565264 342947847 /nfs/dbraw/zinc/94/78/47/342947847.db2.gz GOVXKUCVZUROAN-UHFFFAOYSA-N 0 0 145.205 2.730 50 0 in-vitro AFAARN CCCCNc1ccccc1 1566612 342947898 /nfs/dbraw/zinc/94/78/98/342947898.db2.gz VSHTWPWTCXQLQN-UHFFFAOYSA-N 0 0 149.237 2.899 50 0 AFAARN Cc1ccc2ccc(O)cc2c1 1569526 342948090 /nfs/dbraw/zinc/94/80/90/342948090.db2.gz DNCGBNFOSLTQQB-UHFFFAOYSA-N 0 0 158.200 2.854 50 0 AFAARN CC[C@H](C)c1ccc(O)cc1 1577205 342948444 /nfs/dbraw/zinc/94/84/44/342948444.db2.gz ZUTYZAFDFLLILI-QMMMGPOBSA-N 0 0 150.221 2.906 50 0 in-vitro AFAARN CC(C)c1ccc(O)cc1 1577074 342948549 /nfs/dbraw/zinc/94/85/49/342948549.db2.gz YQUQWHNMBPIWGK-UHFFFAOYSA-N 0 0 136.194 2.516 50 0 endogenous,in-man AFAARN CC[C@H](C)[C@H]1CCCCC1=O 1577443 342948553 /nfs/dbraw/zinc/94/85/53/342948553.db2.gz RQXTZKGDMNIWJF-DTWKUNHWSA-N 0 0 154.253 2.792 50 0 endogenous,in-man AFAARN Cc1cc2cccc(C)c2[nH]1 1580838 342948925 /nfs/dbraw/zinc/94/89/25/342948925.db2.gz QYAVCKAPGJSSRS-UHFFFAOYSA-N 0 0 145.205 2.785 50 0 in-vitro AFAARN Cc1cc(C(C)(C)C)ccc1O 1586771 342949485 /nfs/dbraw/zinc/94/94/85/342949485.db2.gz SNKLPZOJLXDZCW-UHFFFAOYSA-N 0 0 164.248 2.998 50 0 biogenic,in-vitro AFAARN CCC(=O)c1ccc(C)cc1 1587635 342949531 /nfs/dbraw/zinc/94/95/31/342949531.db2.gz PATYHUUYADUHQS-UHFFFAOYSA-N 0 0 148.205 2.588 50 0 in-vitro AFAARN CCCC[C@H](O)c1ccccc1 1586772 342949558 /nfs/dbraw/zinc/94/95/58/342949558.db2.gz OVGORFFCBUIFIA-NSHDSACASA-N 0 0 164.248 2.910 50 0 in-man AFAARN CCCCOC(=O)c1ccccc1 1586768 342949587 /nfs/dbraw/zinc/94/95/87/342949587.db2.gz XSIFPSYPOVKYCO-UHFFFAOYSA-N 0 0 178.231 2.644 50 0 AFAARN CCCCOc1ccccc1 1586758 342949640 /nfs/dbraw/zinc/94/96/40/342949640.db2.gz YFNONBGXNFCTMM-UHFFFAOYSA-N 0 0 150.221 2.866 50 0 AFAARN CCCCOCCCC 1586751 342949643 /nfs/dbraw/zinc/94/96/43/342949643.db2.gz DURPTKYDGMDSBL-UHFFFAOYSA-N 0 0 130.231 2.603 50 0 AFAARN CCCCC[C@](C)(O)CC 1587688 342949655 /nfs/dbraw/zinc/94/96/55/342949655.db2.gz JEWXYDDSLPIBBO-SECBINFHSA-N 0 0 144.258 2.728 50 0 AFAARN Cc1cc(C)c(C)c(C)c1 1586393 342949658 /nfs/dbraw/zinc/94/96/58/342949658.db2.gz BFIMMTCNYPIMRN-UHFFFAOYSA-N 0 0 134.222 2.920 50 0 AFAARN CCCC(=O)c1ccccc1 1586755 342949737 /nfs/dbraw/zinc/94/97/37/342949737.db2.gz FFSAXUULYPJSKH-UHFFFAOYSA-N 0 0 148.205 2.669 50 0 AFAARN CCC(C)(C)C1CCC(O)CC1 1591807 342949844 /nfs/dbraw/zinc/94/98/44/342949844.db2.gz VDQZABQVXYELSI-UHFFFAOYSA-N 0 0 170.296 2.974 50 0 AFAARN Cc1cc(Cl)c(Cl)cc1N 1593154 342949865 /nfs/dbraw/zinc/94/98/65/342949865.db2.gz QFUZJHWRUZVIOF-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 AFAARN Cc1ccc(C)c2c1C=CC2 1589735 342949927 /nfs/dbraw/zinc/94/99/27/342949927.db2.gz DKLQZDIAQKGVTA-UHFFFAOYSA-N 0 0 144.217 2.873 50 0 AFAARN Cc1ccc2ccccc2c1O 1594725 342950010 /nfs/dbraw/zinc/95/00/10/342950010.db2.gz SRJCJJKWVSSELL-UHFFFAOYSA-N 0 0 158.200 2.854 50 0 AFAARN CCCCC1(O)CCCCC1 1589680 342950077 /nfs/dbraw/zinc/95/00/77/342950077.db2.gz RCHLXMOXBJRGNX-UHFFFAOYSA-N 0 0 156.269 2.872 50 0 AFAARN CCCCCCC(C)(C)O 1589675 342950115 /nfs/dbraw/zinc/95/01/15/342950115.db2.gz KBCNUEXDHWDIFX-UHFFFAOYSA-N 0 0 144.258 2.728 50 0 AFAARN CC(C)(O)CCCc1ccccc1 1597497 342950420 /nfs/dbraw/zinc/95/04/20/342950420.db2.gz VLVIXHCNKDTNEL-UHFFFAOYSA-N 0 0 178.275 2.780 50 0 AFAARN CCC(=O)Oc1ccccc1Cl 1597175 342950492 /nfs/dbraw/zinc/95/04/92/342950492.db2.gz YVVXKLRCRMYJIP-UHFFFAOYSA-N 0 0 184.622 2.655 50 0 AFAARN Cc1ccc(Cl)cc1 1596323 342950516 /nfs/dbraw/zinc/95/05/16/342950516.db2.gz NPDACUSDTOMAMK-UHFFFAOYSA-N 0 0 126.586 2.648 50 0 in-vitro AFAARN CC(C)OCc1ccccc1 1599041 342950732 /nfs/dbraw/zinc/95/07/32/342950732.db2.gz NTUCQKRAQSWLOP-UHFFFAOYSA-N 0 0 150.221 2.612 50 0 AFAARN CCc1ccccc1C 1598717 342950810 /nfs/dbraw/zinc/95/08/10/342950810.db2.gz HYFLWBNQFMXCPA-UHFFFAOYSA-N 0 0 120.195 2.557 50 0 biogenic,in-man AFAARN CCC(=O)c1cc(Cl)ccc1O 1601489 342951227 /nfs/dbraw/zinc/95/12/27/342951227.db2.gz IVNYWGRYCXKHDW-UHFFFAOYSA-N 0 0 184.622 2.638 50 0 in-vitro AFAARN Clc1nc(-c2ccccc2)ns1 1604615 342951570 /nfs/dbraw/zinc/95/15/70/342951570.db2.gz FJDVOZDQWUMILL-UHFFFAOYSA-N 0 0 196.662 2.859 50 0 in-vitro AFAARN Cc1ccc([C@](C)(O)C2CC2)cc1 1609588 342951988 /nfs/dbraw/zinc/95/19/88/342951988.db2.gz IJYCFWNBUFSFNP-LBPRGKRZSA-N 0 0 176.259 2.613 50 0 in-vitro AFAARN Cc1cc(Cl)nc2cc(N)ccc12 1614544 342952173 /nfs/dbraw/zinc/95/21/73/342952173.db2.gz YYZYZUVHSCLRKI-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 in-vitro AFAARN CC(C)Cc1ccccc1 1615327 342952336 /nfs/dbraw/zinc/95/23/36/342952336.db2.gz KXUHSQYYJYAXGZ-UHFFFAOYSA-N 0 0 134.222 2.885 50 0 in-vitro AFAARN CCCCC(C)C 1615319 342952404 /nfs/dbraw/zinc/95/24/04/342952404.db2.gz GXDHCNNESPLIKD-UHFFFAOYSA-N 0 0 100.205 2.833 50 0 AFAARN Cc1nc(N)c(-c2ccccc2)s1 1625005 342952708 /nfs/dbraw/zinc/95/27/08/342952708.db2.gz HGQCFPLZGCHBBY-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1cc(-c2ccccc2)no1 1621001 342952723 /nfs/dbraw/zinc/95/27/23/342952723.db2.gz UCGIIOJWRLQBRP-UHFFFAOYSA-N 0 0 159.188 2.650 50 0 AFAARN CC[C@@](O)(c1ccccc1)C(C)C 1632648 342952964 /nfs/dbraw/zinc/95/29/64/342952964.db2.gz OXHYBLKMOOPCOD-LBPRGKRZSA-N 0 0 178.275 2.940 50 0 AFAARN CCCC(OCC)(OCC)OCC 1630039 342952985 /nfs/dbraw/zinc/95/29/85/342952985.db2.gz KOPMZTKUZCNGFY-UHFFFAOYSA-N 0 0 190.283 2.550 50 0 in-vitro AFAARN Cc1cc2ccccc2cc(C)c1=O 1631098 342953006 /nfs/dbraw/zinc/95/30/06/342953006.db2.gz YVBMXGVGOLXFFS-UHFFFAOYSA-N 0 0 184.238 2.817 50 0 AFAARN CC(C)[C@@H]1CC[C@@H](C)C(=O)C1 1626972 342953040 /nfs/dbraw/zinc/95/30/40/342953040.db2.gz GCRTVIUGJCJVDD-RKDXNWHRSA-N 0 0 154.253 2.648 50 0 endogenous,in-man AFAARN CCCCC(O)(CC)CC 1627091 342953042 /nfs/dbraw/zinc/95/30/42/342953042.db2.gz XKRZDNKKANUBPV-UHFFFAOYSA-N 0 0 144.258 2.728 50 0 in-vitro AFAARN CCCCC[C@@H](O)C(C)(C)C 1632751 342953457 /nfs/dbraw/zinc/95/34/57/342953457.db2.gz AZIWNYAWODSERA-SECBINFHSA-N 0 0 158.285 2.974 50 0 in-vitro AFAARN Cc1nc(Cl)c(Cl)c(Cl)n1 1633981 342953387 /nfs/dbraw/zinc/95/33/87/342953387.db2.gz MLXZCYRURHJFLL-UHFFFAOYSA-N 0 0 197.452 2.745 50 0 AFAARN CCCC[C@@H](O)C(C)(C)C 1632740 342953398 /nfs/dbraw/zinc/95/33/98/342953398.db2.gz QENWAAAGDINHGE-MRVPVSSYSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN Cc1ccc(C)c([C@H](O)C2CC2)c1 1635555 342953408 /nfs/dbraw/zinc/95/34/08/342953408.db2.gz XNVLDOQNXQCBPD-GFCCVEGCSA-N 0 0 176.259 2.747 50 0 in-vitro AFAARN Cc1nc(Cl)nc(Cl)c1Cl 1633982 342953479 /nfs/dbraw/zinc/95/34/79/342953479.db2.gz IUFVGONBAUNAOT-UHFFFAOYSA-N 0 0 197.452 2.745 50 0 AFAARN CC(C)=C(CO)CCC(C)C 1635708 342953516 /nfs/dbraw/zinc/95/35/16/342953516.db2.gz SDKONKRTCOVRFN-UHFFFAOYSA-N 0 0 156.269 2.751 50 0 AFAARN CCCCSCCC 1640027 342953713 /nfs/dbraw/zinc/95/37/13/342953713.db2.gz ZBRWJPVULTZZCE-UHFFFAOYSA-N 0 0 132.272 2.930 50 0 AFAARN CCCCC(=O)c1ccco1 1641350 342953893 /nfs/dbraw/zinc/95/38/93/342953893.db2.gz HTOZHTBIOGGHDJ-UHFFFAOYSA-N 0 0 152.193 2.653 50 0 endogenous,in-man AFAARN Cc1cccc2c1N[C@H](C)[C@H]2C 1644617 342954161 /nfs/dbraw/zinc/95/41/61/342954161.db2.gz IUWFIUDNAUTXKR-RKDXNWHRSA-N 0 0 161.248 2.913 50 0 AFAARN Cc1ccccc1Cl 1648221 342954186 /nfs/dbraw/zinc/95/41/86/342954186.db2.gz IBSQPLPBRSHTTG-UHFFFAOYSA-N 0 0 126.586 2.648 50 0 in-vitro AFAARN CN(C)c1cccc2ccccc12 1648196 342954194 /nfs/dbraw/zinc/95/41/94/342954194.db2.gz AJUXDFHPVZQOGF-UHFFFAOYSA-N 0 0 171.243 2.906 50 0 in-vitro AFAARN CC[C@H](C)[C@H](CO)c1ccccc1 1648972 342954196 /nfs/dbraw/zinc/95/41/96/342954196.db2.gz BPCBJIKKAINGQY-JQWIXIFHSA-N 0 0 178.275 2.809 50 0 AFAARN CCCCCSC 1644625 342954238 /nfs/dbraw/zinc/95/42/38/342954238.db2.gz FOJGPFUFFHWGFQ-UHFFFAOYSA-N 0 0 118.245 2.540 50 0 in-vitro AFAARN CCCCn1cnc2ccccc21 1651863 342954411 /nfs/dbraw/zinc/95/44/11/342954411.db2.gz SHPPDRZENGVOOR-UHFFFAOYSA-N 0 0 174.247 2.836 50 0 AFAARN Cc1c(Cl)nc(Cl)nc1Cl 1661261 342954857 /nfs/dbraw/zinc/95/48/57/342954857.db2.gz VTSWSQGDJQFXHB-UHFFFAOYSA-N 0 0 197.452 2.745 50 0 in-vitro AFAARN CCC(=O)c1ccccc1C 1657481 342954865 /nfs/dbraw/zinc/95/48/65/342954865.db2.gz VQHKICGSBBPFFJ-UHFFFAOYSA-N 0 0 148.205 2.588 50 0 in-vitro AFAARN Cc1ccc(OC(=O)CC(C)C)cc1 1664926 342955152 /nfs/dbraw/zinc/95/51/52/342955152.db2.gz MVDPTWHTUYDLTL-UHFFFAOYSA-N 0 0 192.258 2.947 50 0 endogenous,in-man AFAARN Cc1ccnc2ccccc12 1666750 342955641 /nfs/dbraw/zinc/95/56/41/342955641.db2.gz MUDSDYNRBDKLGK-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN c1ccc(C2CC2)cc1 1666538 342955680 /nfs/dbraw/zinc/95/56/80/342955680.db2.gz VFSFCYAQBIPUSL-UHFFFAOYSA-N 0 0 118.179 2.564 50 0 in-vitro AFAARN CC[C@@H](c1ccccc1)[C@H](O)CC 1670070 342955934 /nfs/dbraw/zinc/95/59/34/342955934.db2.gz ULPQLWRDYRDMRS-NWDGAFQWSA-N 0 0 178.275 2.951 50 0 AFAARN CC[C@@H](O)[C@H](CC)c1ccccc1 1670071 342955937 /nfs/dbraw/zinc/95/59/37/342955937.db2.gz ULPQLWRDYRDMRS-VXGBXAGGSA-N 0 0 178.275 2.951 50 0 AFAARN CCCCOc1cccc(O)c1 1668532 342956030 /nfs/dbraw/zinc/95/60/30/342956030.db2.gz VGIJZDWQVCXVNL-UHFFFAOYSA-N 0 0 166.220 2.571 50 0 in-vitro AFAARN CC[C@H](O)[C@H](CC)c1ccccc1 1670073 342956056 /nfs/dbraw/zinc/95/60/56/342956056.db2.gz ULPQLWRDYRDMRS-NEPJUHHUSA-N 0 0 178.275 2.951 50 0 AFAARN C=CSc1ccccc1 1671473 342956379 /nfs/dbraw/zinc/95/63/79/342956379.db2.gz GMPDOIGGGXSAPL-UHFFFAOYSA-N 0 0 136.219 2.922 50 0 endogenous,in-man AFAARN CCCCSc1nc(C)cc(C)n1 1670807 342956491 /nfs/dbraw/zinc/95/64/91/342956491.db2.gz WBFMKGRUVHRHBZ-UHFFFAOYSA-N 0 0 196.319 2.986 50 0 AFAARN CCCCC(=O)CCC 1675967 342957136 /nfs/dbraw/zinc/95/71/36/342957136.db2.gz YWXLSHOWXZUMSR-UHFFFAOYSA-N 0 0 128.215 2.546 50 0 biogenic,in-vitro AFAARN CCC(=O)OC/C=C/c1ccccc1 1677790 342957149 /nfs/dbraw/zinc/95/71/49/342957149.db2.gz KGDJMNKPBUNHGY-RMKNXTFCSA-N 0 0 190.242 2.653 50 0 AFAARN CCCCCOC(=O)CC(C)C 1677780 342957244 /nfs/dbraw/zinc/95/72/44/342957244.db2.gz QURFFFCYNQXLCU-UHFFFAOYSA-N 0 0 172.268 2.766 50 0 endogenous,in-man AFAARN CCC(O)(CC)c1ccccc1 1675696 342957307 /nfs/dbraw/zinc/95/73/07/342957307.db2.gz XXCPOPNECJIJIH-UHFFFAOYSA-N 0 0 164.248 2.694 50 0 AFAARN C[C@H]1CCCC[C@@H]1C 1676368 342957310 /nfs/dbraw/zinc/95/73/10/342957310.db2.gz KVZJLSYJROEPSQ-YUMQZZPRSA-N 0 0 112.216 2.833 50 0 AFAARN Cc1c(O)ccc2ccccc12 1676355 342957328 /nfs/dbraw/zinc/95/73/28/342957328.db2.gz BBOCZFGVXFNCTC-UHFFFAOYSA-N 0 0 158.200 2.854 50 0 in-vitro AFAARN Cc1ccc(C(C)(C)C)c(O)c1 1679817 342957603 /nfs/dbraw/zinc/95/76/03/342957603.db2.gz XOUQAVYLRNOXDO-UHFFFAOYSA-N 0 0 164.248 2.998 50 0 in-vitro AFAARN CCC(C)(C)c1ccc(N)cc1 1680357 342957611 /nfs/dbraw/zinc/95/76/11/342957611.db2.gz RQUPXQYTWVIBIV-UHFFFAOYSA-N 0 0 163.264 2.956 50 0 in-vitro AFAARN Cc1cccc(C)c1C 1680739 342957636 /nfs/dbraw/zinc/95/76/36/342957636.db2.gz FYGHSUNMUKGBRK-UHFFFAOYSA-N 0 0 120.195 2.612 50 0 biogenic,in-man AFAARN CCCC[C@](C)(O)CCC 1680046 342957656 /nfs/dbraw/zinc/95/76/56/342957656.db2.gz RXSIKQJQLQRQQY-SECBINFHSA-N 0 0 144.258 2.728 50 0 AFAARN CCCCC(O)CCCC 1679949 342957693 /nfs/dbraw/zinc/95/76/93/342957693.db2.gz FCBBRODPXVPZAH-UHFFFAOYSA-N 0 0 144.258 2.728 50 0 in-vitro AFAARN CCCCC(=O)c1ccccc1O 1681314 342957857 /nfs/dbraw/zinc/95/78/57/342957857.db2.gz UJFVHMXWJOMCKU-UHFFFAOYSA-N 0 0 178.231 2.765 50 0 AFAARN Cc1cc(C(C)(C)C)cc(C=O)c1O 1680943 342957962 /nfs/dbraw/zinc/95/79/62/342957962.db2.gz VCYNSDGWNABYBX-UHFFFAOYSA-N 0 0 192.258 2.811 50 0 AFAARN CCCC(=O)C1CCCC1 1683928 342958011 /nfs/dbraw/zinc/95/80/11/342958011.db2.gz GUXITNMMJFSULS-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN CCCCC(=O)C1CCCC1 1683930 342958080 /nfs/dbraw/zinc/95/80/80/342958080.db2.gz RBXGUJOEERWYQB-UHFFFAOYSA-N 0 0 154.253 2.936 50 0 AFAARN CC[C@@](C)(OC)c1ccccc1 1686425 342958253 /nfs/dbraw/zinc/95/82/53/342958253.db2.gz YSVFTHSFNIAHNH-LLVKDONJSA-N 0 0 164.248 2.958 50 0 AFAARN CC[C@H](C)CC[C@@](C)(O)CC 1687050 342958322 /nfs/dbraw/zinc/95/83/22/342958322.db2.gz NPHCXUPGMINOPP-UWVGGRQHSA-N 0 0 158.285 2.974 50 0 AFAARN CCC(CC)c1ccccn1 1685152 342958412 /nfs/dbraw/zinc/95/84/12/342958412.db2.gz FTYAXYWEDPWJCJ-UHFFFAOYSA-N 0 0 149.237 2.985 50 0 AFAARN C[C@H]1CC(=O)c2c(O)ccc(Cl)c21 1684810 342958473 /nfs/dbraw/zinc/95/84/73/342958473.db2.gz PPSMMWMVIIYEON-YFKPBYRVSA-N 0 0 196.633 2.736 50 0 AFAARN CCC(=O)OCCCc1ccccc1 1687392 342958783 /nfs/dbraw/zinc/95/87/83/342958783.db2.gz GTNCESCYZPMXCJ-UHFFFAOYSA-N 0 0 192.258 2.572 50 0 endogenous,in-man AFAARN Cc1ccc2cccc(N)c2c1 1687777 342958788 /nfs/dbraw/zinc/95/87/88/342958788.db2.gz MYBYSMPTIQBFLA-UHFFFAOYSA-N 0 0 157.216 2.730 50 0 AFAARN CC(C)c1cc(Cl)nc(Cl)n1 1689138 342958807 /nfs/dbraw/zinc/95/88/07/342958807.db2.gz QOPLCURPYPOIIB-UHFFFAOYSA-N 0 0 191.061 2.907 50 0 AFAARN CCCCN(C(C)=O)c1ccccc1 1688259 342958863 /nfs/dbraw/zinc/95/88/63/342958863.db2.gz ZWDZJRRQSXLOQR-UHFFFAOYSA-N 0 0 191.274 2.840 50 0 AFAARN Cc1ccc2cccc(O)c2c1 1687776 342958875 /nfs/dbraw/zinc/95/88/75/342958875.db2.gz NSVIJCUSYBZPTA-UHFFFAOYSA-N 0 0 158.200 2.854 50 0 in-vitro AFAARN Cc1ccc(C)c(Cl)c1 1690023 342958928 /nfs/dbraw/zinc/95/89/28/342958928.db2.gz KZNRNQGTVRTDPN-UHFFFAOYSA-N 0 0 140.613 2.957 50 0 in-vitro AFAARN CCc1cc(O)cc(C)c1Cl 1690105 342958943 /nfs/dbraw/zinc/95/89/43/342958943.db2.gz KOIPGHKKJDOUNZ-UHFFFAOYSA-N 0 0 170.639 2.916 50 0 in-vitro AFAARN C[C@H]1c2ccccc2N[C@@H]1C 1691002 342958977 /nfs/dbraw/zinc/95/89/77/342958977.db2.gz NNPSOAOENINXMR-HTQZYQBOSA-N 0 0 147.221 2.604 50 0 AFAARN CCCCOc1ccc(O)cc1 1690127 342958984 /nfs/dbraw/zinc/95/89/84/342958984.db2.gz MBGGFXOXUIDRJD-UHFFFAOYSA-N 0 0 166.220 2.571 50 0 in-vitro AFAARN CCC(C)(C)I 1690995 342958993 /nfs/dbraw/zinc/95/89/93/342958993.db2.gz NWRZTQFWFPLHHX-UHFFFAOYSA-N 0 0 198.047 2.610 50 0 AFAARN CC[C@H]1CCCC[C@]1(O)CC 1691024 342959002 /nfs/dbraw/zinc/95/90/02/342959002.db2.gz FHPIIUUMMWHNFC-VHSXEESVSA-N 0 0 156.269 2.728 50 0 AFAARN CC[C@@H]1CCCC[C@@]1(O)CC 1691023 342959009 /nfs/dbraw/zinc/95/90/09/342959009.db2.gz FHPIIUUMMWHNFC-ZJUUUORDSA-N 0 0 156.269 2.728 50 0 AFAARN Cc1cc(O)ccc1C(C)C 1691011 342959064 /nfs/dbraw/zinc/95/90/64/342959064.db2.gz IJALWSVNUBBQRA-UHFFFAOYSA-N 0 0 150.221 2.824 50 0 biogenic,in-vitro AFAARN CC1=CCc2ccccc21 1691223 342959086 /nfs/dbraw/zinc/95/90/86/342959086.db2.gz COOKKJGOGWACMY-UHFFFAOYSA-N 0 0 130.190 2.646 50 0 AFAARN Cc1ccc(O)c(Cl)c1C 1690833 342959102 /nfs/dbraw/zinc/95/91/02/342959102.db2.gz LOAXBLCSZPWRHC-UHFFFAOYSA-N 0 0 156.612 2.662 50 0 in-vitro AFAARN C[C@H](c1ccccc1)C(C)(C)O 1690130 342959119 /nfs/dbraw/zinc/95/91/19/342959119.db2.gz XXGXYJJUPNMOCT-SECBINFHSA-N 0 0 164.248 2.561 50 0 AFAARN CCc1cc(C)c(C)cc1O 1691007 342959123 /nfs/dbraw/zinc/95/91/23/342959123.db2.gz ZUDAICPAUJSPHK-UHFFFAOYSA-N 0 0 150.221 2.571 50 0 biogenic,in-vitro AFAARN Cc1cc(C)c2ccccc2n1 1691032 342959138 /nfs/dbraw/zinc/95/91/38/342959138.db2.gz ZTNANFDSJRRZRJ-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 in-vitro AFAARN CC1(Cl)CCCCC1 1691453 342959156 /nfs/dbraw/zinc/95/91/56/342959156.db2.gz OGYBTPYJHQSBBR-UHFFFAOYSA-N 0 0 132.634 2.948 50 0 AFAARN CC[C@@H]1CCCC[C@]1(O)CC 1691025 342959159 /nfs/dbraw/zinc/95/91/59/342959159.db2.gz FHPIIUUMMWHNFC-NXEZZACHSA-N 0 0 156.269 2.728 50 0 AFAARN CC1(C)CCc2ccccc2O1 1691696 342959291 /nfs/dbraw/zinc/95/92/91/342959291.db2.gz MITIYLBEZOKYLX-UHFFFAOYSA-N 0 0 162.232 2.790 50 0 AFAARN CCCCCC[C@H]1OC[C@H](C)O1 1693632 342959292 /nfs/dbraw/zinc/95/92/92/342959292.db2.gz GFNFPBSXMBRHRU-UWVGGRQHSA-N 0 0 172.268 2.718 50 0 endogenous,in-man AFAARN CCCCCC[C@@H]1OC[C@H](C)O1 1693633 342959314 /nfs/dbraw/zinc/95/93/14/342959314.db2.gz GFNFPBSXMBRHRU-VHSXEESVSA-N 0 0 172.268 2.718 50 0 endogenous,in-man AFAARN CCCCCC[C@@H]1OC[C@@H](C)O1 1693631 342959376 /nfs/dbraw/zinc/95/93/76/342959376.db2.gz GFNFPBSXMBRHRU-NXEZZACHSA-N 0 0 172.268 2.718 50 0 endogenous,in-man AFAARN Cc1ccc(C)c(C)c1 1692473 342959380 /nfs/dbraw/zinc/95/93/80/342959380.db2.gz GWHJZXXIDMPWGX-UHFFFAOYSA-N 0 0 120.195 2.612 50 0 endogenous,in-man AFAARN CCCCOP(O)OCCCC 1693571 342959499 /nfs/dbraw/zinc/95/94/99/342959499.db2.gz UZEFVQBWJSFOFE-UHFFFAOYSA-N 0 0 194.211 2.839 50 0 AFAARN CCC1=CCCC1 1699381 342959890 /nfs/dbraw/zinc/95/98/90/342959890.db2.gz QYYQTLLGVAPKPN-UHFFFAOYSA-N 0 0 96.173 2.507 50 0 biogenic,in-vitro AFAARN CCc1ccc(C(=O)C2CC2)cc1 1697383 342959900 /nfs/dbraw/zinc/95/99/00/342959900.db2.gz DNNQUDHIAKQKFH-UHFFFAOYSA-N 0 0 174.243 2.842 50 0 in-vitro AFAARN CN(Cc1ccccc1)c1ccccn1 1697261 342959909 /nfs/dbraw/zinc/95/99/09/342959909.db2.gz RVIFMDAMYNWNJV-UHFFFAOYSA-N 0 0 198.269 2.718 50 0 in-vitro AFAARN C=Cc1cc(C)ccc1C 1699069 342959920 /nfs/dbraw/zinc/95/99/20/342959920.db2.gz DBWWINQJTZYDFK-UHFFFAOYSA-N 0 0 132.206 2.946 50 0 in-vitro AFAARN Cc1ccc(C(=O)C2CC2)cc1 1698521 342959998 /nfs/dbraw/zinc/95/99/98/342959998.db2.gz TUZLFHYUOUBZOK-UHFFFAOYSA-N 0 0 160.216 2.588 50 0 in-vitro AFAARN Cc1ccc(C(=O)C2CC2)c(C)c1 1697380 342960074 /nfs/dbraw/zinc/96/00/74/342960074.db2.gz CENWGMGAFRZWTJ-UHFFFAOYSA-N 0 0 174.243 2.896 50 0 in-vitro AFAARN CCCC=C(C)C 1699389 342960095 /nfs/dbraw/zinc/96/00/95/342960095.db2.gz BWEKDYGHDCHWEN-UHFFFAOYSA-N 0 0 98.189 2.753 50 0 in-vitro AFAARN Cc1cc(C)cc(C)c1 1699890 342960163 /nfs/dbraw/zinc/96/01/63/342960163.db2.gz AUHZEENZYGFFBQ-UHFFFAOYSA-N 0 0 120.195 2.612 50 0 biogenic,in-man AFAARN CC/C=C(\C)C(C)C 1699548 342960167 /nfs/dbraw/zinc/96/01/67/342960167.db2.gz PRTXQHCLTIKAAJ-SOFGYWHQSA-N 0 0 112.216 2.999 50 0 AFAARN CCc1cc(C)ccc1C 1699570 342960191 /nfs/dbraw/zinc/96/01/91/342960191.db2.gz AXIUBBVSOWPLDA-UHFFFAOYSA-N 0 0 134.222 2.866 50 0 in-man AFAARN CC=C1CCCCC1 1699538 342960226 /nfs/dbraw/zinc/96/02/26/342960226.db2.gz BPBOWYWUOUJKLO-UHFFFAOYSA-N 0 0 110.200 2.897 50 0 AFAARN CC/C=C(\C)CC 1699398 342960245 /nfs/dbraw/zinc/96/02/45/342960245.db2.gz FHHSSXNRVNXTBG-VOTSOKGWSA-N 0 0 98.189 2.753 50 0 AFAARN CCCC[C@H]1CCCC[C@H]1O 1701702 342960282 /nfs/dbraw/zinc/96/02/82/342960282.db2.gz LVDALGYBEFALAP-VHSXEESVSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN CC[C@H]1CC[C@H](C)C1 1699416 342960286 /nfs/dbraw/zinc/96/02/86/342960286.db2.gz PQXAPVOKLYINEI-YUMQZZPRSA-N 0 0 112.216 2.833 50 0 AFAARN CCc1cccc(C)c1 1699560 342960308 /nfs/dbraw/zinc/96/03/08/342960308.db2.gz ZLCSFXXPPANWQY-UHFFFAOYSA-N 0 0 120.195 2.557 50 0 in-man AFAARN CC1CCCCC1 1699964 342960318 /nfs/dbraw/zinc/96/03/18/342960318.db2.gz UAEPNZWRGJTJPN-UHFFFAOYSA-N 0 0 98.189 2.587 50 0 biogenic,in-vitro AFAARN CCCC[C@@H]1CCCC[C@H]1O 1701703 342960323 /nfs/dbraw/zinc/96/03/23/342960323.db2.gz LVDALGYBEFALAP-NXEZZACHSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN CCc1ccc(C)c(C)c1 1699567 342960326 /nfs/dbraw/zinc/96/03/26/342960326.db2.gz SBUYFICWQNHBCM-UHFFFAOYSA-N 0 0 134.222 2.866 50 0 in-man AFAARN CC=C1CCCC1 1699514 342960347 /nfs/dbraw/zinc/96/03/47/342960347.db2.gz VONKRKBGTZDZNV-UHFFFAOYSA-N 0 0 96.173 2.507 50 0 AFAARN CCc1ccc(C)cc1 1699561 342960369 /nfs/dbraw/zinc/96/03/69/342960369.db2.gz JRLPEMVDPFPYPJ-UHFFFAOYSA-N 0 0 120.195 2.557 50 0 AFAARN CCCC[C@H]1CCCC[C@@H]1O 1701704 342960376 /nfs/dbraw/zinc/96/03/76/342960376.db2.gz LVDALGYBEFALAP-UWVGGRQHSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN CC1(C)CCCCC1 1699541 342960378 /nfs/dbraw/zinc/96/03/78/342960378.db2.gz QEGNUYASOUJEHD-UHFFFAOYSA-N 0 0 112.216 2.977 50 0 AFAARN CCC1CCCC1 1699534 342960384 /nfs/dbraw/zinc/96/03/84/342960384.db2.gz IFTRQJLVEBNKJK-UHFFFAOYSA-N 0 0 98.189 2.587 50 0 in-vitro AFAARN Cc1cnc2ccccc2c1 1701249 342960436 /nfs/dbraw/zinc/96/04/36/342960436.db2.gz DTBDAFLSBDGPEA-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN Cc1cc(C)c(F)c(C)c1 1706187 342960571 /nfs/dbraw/zinc/96/05/71/342960571.db2.gz ZLGPNBBJPOBSLY-UHFFFAOYSA-N 0 0 138.185 2.751 50 0 in-vitro AFAARN Cc1cc(C)c(F)c(C)c1F 1706186 342960592 /nfs/dbraw/zinc/96/05/92/342960592.db2.gz NVFSIQSIVNEENG-UHFFFAOYSA-N 0 0 156.175 2.890 50 0 in-vitro AFAARN CCCCC(=O)Cc1ccccc1 1706893 342960869 /nfs/dbraw/zinc/96/08/69/342960869.db2.gz DYQAZJQDLPPHNB-UHFFFAOYSA-N 0 0 176.259 2.988 50 0 in-vitro AFAARN CCCCCOC(=O)CCCC 1707855 342960962 /nfs/dbraw/zinc/96/09/62/342960962.db2.gz FGPPDYNPZTUNIU-UHFFFAOYSA-N 0 0 172.268 2.910 50 0 AFAARN Cc1nnc(-c2ccccc2)s1 1711794 342961158 /nfs/dbraw/zinc/96/11/58/342961158.db2.gz GEVBBQNWDQJVTA-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 AFAARN Cc1cc2nc(Cl)[nH]c2cc1C 1711741 342961201 /nfs/dbraw/zinc/96/12/01/342961201.db2.gz LTWREDHXPZYJOA-UHFFFAOYSA-N 0 0 180.638 2.833 50 0 AFAARN CC1(C)C=C[C@H]2C[C@@]2(C)C(=O)C1 1711535 342961256 /nfs/dbraw/zinc/96/12/56/342961256.db2.gz JUFBYDNAUULLOP-GZMMTYOYSA-N 0 0 164.248 2.568 50 0 AFAARN CC1(C)C=C[C@H]2C[C@]2(C)C(=O)C1 1711533 342961267 /nfs/dbraw/zinc/96/12/67/342961267.db2.gz JUFBYDNAUULLOP-KWQFWETISA-N 0 0 164.248 2.568 50 0 AFAARN CC1(C)C=C[C@@H]2C[C@]2(C)C(=O)C1 1711532 342961301 /nfs/dbraw/zinc/96/13/01/342961301.db2.gz JUFBYDNAUULLOP-KCJUWKMLSA-N 0 0 164.248 2.568 50 0 AFAARN CC1(C)C=C[C@@H]2C[C@@]2(C)C(=O)C1 1711534 342961313 /nfs/dbraw/zinc/96/13/13/342961313.db2.gz JUFBYDNAUULLOP-LDYMZIIASA-N 0 0 164.248 2.568 50 0 AFAARN CC(C)c1ccc(F)cc1 1724282 342962376 /nfs/dbraw/zinc/96/23/76/342962376.db2.gz XZISOEPNTDOUEA-UHFFFAOYSA-N 0 0 138.185 2.949 50 0 in-vitro AFAARN CCCCC[C@@H](O)C(C)C 1724736 342962519 /nfs/dbraw/zinc/96/25/19/342962519.db2.gz DIVBBSLQUDHECU-SECBINFHSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN C[C@]12CCCC[C@H]1CC(=O)CC2 1730029 342962665 /nfs/dbraw/zinc/96/26/65/342962665.db2.gz QAFCUHJMKAQBFU-GXSJLCMTSA-N 0 0 166.264 2.936 50 0 AFAARN C[C@@]12CCCC[C@@H]1CC(=O)CC2 1730032 342962740 /nfs/dbraw/zinc/96/27/40/342962740.db2.gz QAFCUHJMKAQBFU-KOLCDFICSA-N 0 0 166.264 2.936 50 0 AFAARN CCC1(O)C2CCCC1CCC2 1728652 342962794 /nfs/dbraw/zinc/96/27/94/342962794.db2.gz COQRKPRIDRDOOG-UHFFFAOYSA-N 0 0 168.280 2.728 50 0 AFAARN C[C@]12CCCC[C@@H]1CC(=O)CC2 1730031 342962798 /nfs/dbraw/zinc/96/27/98/342962798.db2.gz QAFCUHJMKAQBFU-MWLCHTKSSA-N 0 0 166.264 2.936 50 0 AFAARN C[C@@]12CCCC[C@H]1CC(=O)CC2 1730030 342962812 /nfs/dbraw/zinc/96/28/12/342962812.db2.gz QAFCUHJMKAQBFU-ONGXEEELSA-N 0 0 166.264 2.936 50 0 AFAARN CC1(C)CC(=O)c2ccccc21 1735156 342963036 /nfs/dbraw/zinc/96/30/36/342963036.db2.gz QWZAOSKLFKAEOK-UHFFFAOYSA-N 0 0 160.216 2.551 50 0 AFAARN CCCC(C)(CO)CCC 1736727 342963375 /nfs/dbraw/zinc/96/33/75/342963375.db2.gz VEOIPGBMBGMJFG-UHFFFAOYSA-N 0 0 144.258 2.585 50 0 in-vitro AFAARN CCc1cc(C)cc(CC)c1N 1737441 342963572 /nfs/dbraw/zinc/96/35/72/342963572.db2.gz OIXUMNZGNCAOKY-UHFFFAOYSA-N 0 0 163.264 2.702 50 0 in-vitro AFAARN CCCC(CC)(CC)CO 1736672 342963592 /nfs/dbraw/zinc/96/35/92/342963592.db2.gz PHSORZZLPKIHMG-UHFFFAOYSA-N 0 0 144.258 2.585 50 0 in-vitro AFAARN C[C@H](O)CC(C)(C)c1ccccc1 1765846 342964405 /nfs/dbraw/zinc/96/44/05/342964405.db2.gz NCYQVRNLBAYSLE-JTQLQIEISA-N 0 0 178.275 2.735 50 0 AFAARN CCCCOC(=O)[C@H](C)CCC 1768445 342964407 /nfs/dbraw/zinc/96/44/07/342964407.db2.gz FMVUGLMJUHFPSJ-SECBINFHSA-N 0 0 172.268 2.766 50 0 AFAARN CCCCOC(=O)c1cccc(C)c1 1768483 342964428 /nfs/dbraw/zinc/96/44/28/342964428.db2.gz KECCQYFSODJESB-UHFFFAOYSA-N 0 0 192.258 2.952 50 0 AFAARN CCCC(=O)c1cc(F)ccc1O 1846513 342964641 /nfs/dbraw/zinc/96/46/41/342964641.db2.gz CZDPWPGEGYTPRW-UHFFFAOYSA-N 0 0 182.194 2.514 50 0 AFAARN CCc1ccc(Cl)cc1 1845935 342964853 /nfs/dbraw/zinc/96/48/53/342964853.db2.gz GPOFSFLJOIAMSA-UHFFFAOYSA-N 0 0 140.613 2.902 50 0 in-vitro AFAARN Cc1ccc(Cl)cc1C 1845972 342964930 /nfs/dbraw/zinc/96/49/30/342964930.db2.gz HNQLMBJUMVLFCF-UHFFFAOYSA-N 0 0 140.613 2.957 50 0 in-vitro AFAARN CC[C@H](C)c1cccc(N)c1 1843572 342964973 /nfs/dbraw/zinc/96/49/73/342964973.db2.gz KXTQLJHNRFFXNH-QMMMGPOBSA-N 0 0 149.237 2.782 50 0 AFAARN CC[C@H](C)COC(=O)CC(C)C 1849954 342965152 /nfs/dbraw/zinc/96/51/52/342965152.db2.gz CYGPPWVXOWCHJB-VIFPVBQESA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN CCCC[C@H]1CCCCC(=O)O1 1849842 342965289 /nfs/dbraw/zinc/96/52/89/342965289.db2.gz YKVIWISPFDZYOW-VIFPVBQESA-N 0 0 170.252 2.662 50 0 endogenous,in-man AFAARN CCCCC(=O)OCc1ccco1 1850498 342965303 /nfs/dbraw/zinc/96/53/03/342965303.db2.gz HRYAVTBTUKVHBU-UHFFFAOYSA-N 0 0 182.219 2.513 50 0 endogenous,in-man AFAARN CCCCNc1nc2ccccc2[nH]1 1871818 342965470 /nfs/dbraw/zinc/96/54/70/342965470.db2.gz OKKUCNXCFWODOE-UHFFFAOYSA-N 0 0 189.262 2.775 50 0 AFAARN CCCC(=O)Nc1ccccc1C 1867054 342965571 /nfs/dbraw/zinc/96/55/71/342965571.db2.gz CTKWAPPTXSVBQK-UHFFFAOYSA-N 0 0 177.247 2.734 50 0 AFAARN Cc1cc(O)cc(C(C)C)c1 1996017 342965941 /nfs/dbraw/zinc/96/59/41/342965941.db2.gz ZDUIHRJGDMTBEX-UHFFFAOYSA-N 0 0 150.221 2.824 50 0 AFAARN CCCCOCc1ccco1 2002271 342966025 /nfs/dbraw/zinc/96/60/25/342966025.db2.gz YPDABMXTZAZGFC-UHFFFAOYSA-N 0 0 154.209 2.596 50 0 in-vitro AFAARN CCCC(=O)C(CC)CC 2004067 342966189 /nfs/dbraw/zinc/96/61/89/342966189.db2.gz QMQBUTKELHAKRH-UHFFFAOYSA-N 0 0 142.242 2.792 50 0 AFAARN CCc1ccc(CC)cc1 2013555 342966445 /nfs/dbraw/zinc/96/64/45/342966445.db2.gz DSNHSQKRULAAEI-UHFFFAOYSA-N 0 0 134.222 2.811 50 0 in-vitro AFAARN CCC1(CC)SCCS1 2012857 342966448 /nfs/dbraw/zinc/96/64/48/342966448.db2.gz FMCABCBXHDYTHA-UHFFFAOYSA-N 0 0 162.323 2.983 50 0 AFAARN Cc1ccc2occc2c1 2013351 342966517 /nfs/dbraw/zinc/96/65/17/342966517.db2.gz KCZQNAOFWQGLCN-UHFFFAOYSA-N 0 0 132.162 2.741 50 0 in-vitro AFAARN C[C@H]1C=Cc2ccccc21 2011673 342966521 /nfs/dbraw/zinc/96/65/21/342966521.db2.gz LRTOHSLOFCWHRF-QMMMGPOBSA-N 0 0 130.190 2.817 50 0 AFAARN CCc1ccccc1CC 2013553 342966538 /nfs/dbraw/zinc/96/65/38/342966538.db2.gz KVNYFPKFSJIPBJ-UHFFFAOYSA-N 0 0 134.222 2.811 50 0 in-vitro AFAARN CC(Cl)=C(Cl)Cl 2016201 342966797 /nfs/dbraw/zinc/96/67/97/342966797.db2.gz LIPPKMMVZOHCIF-UHFFFAOYSA-N 0 0 145.416 2.892 50 0 AFAARN CCC(CC)CC[C@@H](C)O 2016526 342966815 /nfs/dbraw/zinc/96/68/15/342966815.db2.gz DYNOLYWQCYQCKX-MRVPVSSYSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCCC[C@H](CO)CCC 2024203 342967204 /nfs/dbraw/zinc/96/72/04/342967204.db2.gz YLQLIQIAXYRMDL-SNVBAGLBSA-N 0 0 158.285 2.975 50 0 in-vitro AFAARN CCC(C)=C(C)C 2023133 342967263 /nfs/dbraw/zinc/96/72/63/342967263.db2.gz WFHALSLYRWWUGH-UHFFFAOYSA-N 0 0 98.189 2.753 50 0 in-vitro AFAARN Cc1ccc2ccc(C=O)cc2c1 2023204 342967295 /nfs/dbraw/zinc/96/72/95/342967295.db2.gz NLKUMKLMVSUUTN-UHFFFAOYSA-N 0 0 170.211 2.961 50 0 AFAARN CC[C@H](C)O[C@@H](C)CC 2029769 342967484 /nfs/dbraw/zinc/96/74/84/342967484.db2.gz HHBZZTKMMLDNDN-YUMQZZPRSA-N 0 0 130.231 2.600 50 0 AFAARN CC(C)Nc1ccccc1 2031136 342967538 /nfs/dbraw/zinc/96/75/38/342967538.db2.gz FRCFWPVMFJMNDP-UHFFFAOYSA-N 0 0 135.210 2.507 50 0 AFAARN CCCCCC[C@H](O)CC 2031663 342967541 /nfs/dbraw/zinc/96/75/41/342967541.db2.gz GYSCXPVAKHVAAY-SECBINFHSA-N 0 0 144.258 2.728 50 0 endogenous,in-man AFAARN CCCC(C)(C)C 2034615 342967899 /nfs/dbraw/zinc/96/78/99/342967899.db2.gz CXOWYJMDMMMMJO-UHFFFAOYSA-N 0 0 100.205 2.833 50 0 in-vitro AFAARN CCCC[C@@H](O)c1ccccc1 2034671 342967906 /nfs/dbraw/zinc/96/79/06/342967906.db2.gz OVGORFFCBUIFIA-LLVKDONJSA-N 0 0 164.248 2.910 50 0 biogenic,in-man AFAARN CCCCC[C@@H]1CCCC1=O 2037560 342968224 /nfs/dbraw/zinc/96/82/24/342968224.db2.gz VNWOJVJCRAHBJJ-SECBINFHSA-N 0 0 154.253 2.936 50 0 AFAARN Cc1cccc2ncccc12 2036857 342968226 /nfs/dbraw/zinc/96/82/26/342968226.db2.gz LMYVCXSKCQSIEQ-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN CC1=Cc2ccccc2C1 2038822 342968329 /nfs/dbraw/zinc/96/83/29/342968329.db2.gz YSAXEHWHSLANOM-UHFFFAOYSA-N 0 0 130.190 2.646 50 0 AFAARN Cc1ccc2ccccc2c1N 2038746 342968362 /nfs/dbraw/zinc/96/83/62/342968362.db2.gz JMBLSGAXSMOKPN-UHFFFAOYSA-N 0 0 157.216 2.730 50 0 in-vitro AFAARN CC[C@](C)(O)CCC(C)C 2039429 342968630 /nfs/dbraw/zinc/96/86/30/342968630.db2.gz HVPGGLNDHUWMLS-VIFPVBQESA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CC1CCC(C(C)(C)O)CC1 2040440 342968632 /nfs/dbraw/zinc/96/86/32/342968632.db2.gz UODXCYZDMHPIJE-UHFFFAOYSA-N 0 0 156.269 2.584 50 0 endogenous,in-man AFAARN CCCCCCF 2040711 342968667 /nfs/dbraw/zinc/96/86/67/342968667.db2.gz OFERIJCSHDJMSA-UHFFFAOYSA-N 0 0 104.168 2.536 50 0 AFAARN CCCCCc1cc(O)cc(O)c1 2040431 342968671 /nfs/dbraw/zinc/96/86/71/342968671.db2.gz IRMPFYJSHJGOPE-UHFFFAOYSA-N 0 0 180.247 2.831 50 0 biogenic,in-vitro AFAARN CC[C@@](C)(O)CCC(C)C 2039430 342968681 /nfs/dbraw/zinc/96/86/81/342968681.db2.gz HVPGGLNDHUWMLS-SECBINFHSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCCC/C=C/C(=O)OCC 2040380 342968684 /nfs/dbraw/zinc/96/86/84/342968684.db2.gz AISZSTYLOVXFII-CMDGGOBGSA-N 0 0 170.252 2.686 50 0 in-vitro AFAARN CC[C@H](C)c1ccccc1O 2041209 342968951 /nfs/dbraw/zinc/96/89/51/342968951.db2.gz NGFPWHGISWUQOI-QMMMGPOBSA-N 0 0 150.221 2.906 50 0 in-vitro AFAARN CCCCOCCOCCCC 2041051 342969100 /nfs/dbraw/zinc/96/91/00/342969100.db2.gz GDXHBFHOEYVPED-UHFFFAOYSA-N 0 0 174.284 2.620 50 0 in-vitro AFAARN CCCCCC[C@H](C)OC(C)=O 2043764 342969321 /nfs/dbraw/zinc/96/93/21/342969321.db2.gz SJFUDWKNZGXSLV-VIFPVBQESA-N 0 0 172.268 2.908 50 0 AFAARN CCCCC(=O)Nc1ccc(F)cc1 2057693 342969501 /nfs/dbraw/zinc/96/95/01/342969501.db2.gz OJKJOPVTPZLJJV-UHFFFAOYSA-N 0 0 195.237 2.954 50 0 AFAARN CCCCC(=O)Nc1ccccc1O 2057790 342969575 /nfs/dbraw/zinc/96/95/75/342969575.db2.gz CPDBTXJFQVMXCM-UHFFFAOYSA-N 0 0 193.246 2.521 50 0 AFAARN C[C@H](O)c1ccccc1C(F)(F)F 2140968 342969632 /nfs/dbraw/zinc/96/96/32/342969632.db2.gz VGHBIJJTMFYTPY-LURJTMIESA-N 0 0 190.164 2.759 50 0 in-vitro AFAARN CC[C@H](C)CCCC(C)(C)O 2046918 342969753 /nfs/dbraw/zinc/96/97/53/342969753.db2.gz WRFXXJKURVTLSY-VIFPVBQESA-N 0 0 158.285 2.974 50 0 biogenic AFAARN CCCCC(=O)Nc1ccc(C)cn1 2057672 342969777 /nfs/dbraw/zinc/96/97/77/342969777.db2.gz UEBOTNFHIMUYGD-UHFFFAOYSA-N 0 0 192.262 2.519 50 0 AFAARN C[C@H](CCO)CCc1ccccc1 2077764 342969785 /nfs/dbraw/zinc/96/97/85/342969785.db2.gz OXYRENDGHPGWKV-NSHDSACASA-N 0 0 178.275 2.638 50 0 biogenic AFAARN CCCCC(=O)Nc1ccc(O)cc1 2061779 342969815 /nfs/dbraw/zinc/96/98/15/342969815.db2.gz ZPUFUUFLTKLBOV-UHFFFAOYSA-N 0 0 193.246 2.521 50 0 in-vitro AFAARN CCC(=O)c1ccc(F)c(F)c1 2146784 342969958 /nfs/dbraw/zinc/96/99/58/342969958.db2.gz FSZOBSMJJFHVCQ-UHFFFAOYSA-N 0 0 170.158 2.558 50 0 in-vitro AFAARN CC(C)Nc1ccc(Cl)cc1N 2159627 342969982 /nfs/dbraw/zinc/96/99/82/342969982.db2.gz JZZYUYHBBMUCEY-UHFFFAOYSA-N 0 0 184.670 2.743 50 0 in-vitro AFAARN CCCCC[C@@H](O)CC(C)C 2164180 342970036 /nfs/dbraw/zinc/97/00/36/342970036.db2.gz IBHHTADZYDLHPM-SNVBAGLBSA-N 0 0 158.285 2.974 50 0 AFAARN CC(C)c1ccc([C@H](C)CO)cc1 2164197 342970041 /nfs/dbraw/zinc/97/00/41/342970041.db2.gz DGWSPUSOJBEVIJ-SNVBAGLBSA-N 0 0 178.275 2.906 50 0 in-vitro AFAARN CCCCC[C@H](O)C(C)C 2164171 342970053 /nfs/dbraw/zinc/97/00/53/342970053.db2.gz DIVBBSLQUDHECU-VIFPVBQESA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCCC[C@H](O)[C@H](C)CC 2164175 342970109 /nfs/dbraw/zinc/97/01/09/342970109.db2.gz SWZLKUVKOMLFMU-ZJUUUORDSA-N 0 0 158.285 2.974 50 0 in-vitro AFAARN CCCCC[C@H](O)CC(C)C 2164178 342970114 /nfs/dbraw/zinc/97/01/14/342970114.db2.gz IBHHTADZYDLHPM-JTQLQIEISA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@@H](O)[C@H](C)CC 2164168 342970118 /nfs/dbraw/zinc/97/01/18/342970118.db2.gz MJOKZMZDONULOD-RKDXNWHRSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCCC[C@@H](O)[C@H](C)CC 2164177 342970120 /nfs/dbraw/zinc/97/01/20/342970120.db2.gz SWZLKUVKOMLFMU-NXEZZACHSA-N 0 0 158.285 2.974 50 0 in-vitro AFAARN CCCCC[C@H](O)CCC 2164183 342970129 /nfs/dbraw/zinc/97/01/29/342970129.db2.gz IXUOEGRSQCCEHB-SECBINFHSA-N 0 0 144.258 2.728 50 0 AFAARN CC(C)[C@](C)(CO)c1ccccc1 2143515 342970134 /nfs/dbraw/zinc/97/01/34/342970134.db2.gz UZXCOGFSMVBBNZ-LBPRGKRZSA-N 0 0 178.275 2.593 50 0 AFAARN CCCCC[C@@H](O)CCC 2164185 342970146 /nfs/dbraw/zinc/97/01/46/342970146.db2.gz IXUOEGRSQCCEHB-VIFPVBQESA-N 0 0 144.258 2.728 50 0 AFAARN CCCCCC[C@@H](O)C(C)C 2164188 342970148 /nfs/dbraw/zinc/97/01/48/342970148.db2.gz OFIYMUXECPHIPZ-SNVBAGLBSA-N 0 0 158.285 2.974 50 0 AFAARN C[C@H](O)c1cccc(C(F)(F)F)c1 2164109 342970155 /nfs/dbraw/zinc/97/01/55/342970155.db2.gz YNVXCOKNHXMBQC-LURJTMIESA-N 0 0 190.164 2.759 50 0 in-vitro AFAARN CCCCCC[C@H](O)C(C)C 2164186 342970167 /nfs/dbraw/zinc/97/01/67/342970167.db2.gz OFIYMUXECPHIPZ-JTQLQIEISA-N 0 0 158.285 2.974 50 0 AFAARN CCCCC[C@H](O)C(C)(C)C 2164169 342970173 /nfs/dbraw/zinc/97/01/73/342970173.db2.gz AZIWNYAWODSERA-VIFPVBQESA-N 0 0 158.285 2.974 50 0 in-vitro AFAARN CCCC[C@@H](O)[C@@H](C)CC 2164165 342970177 /nfs/dbraw/zinc/97/01/77/342970177.db2.gz MJOKZMZDONULOD-DTWKUNHWSA-N 0 0 144.258 2.584 50 0 in-vitro AFAARN CCCCC[C@H](O)[C@@H](C)CC 2164172 342970179 /nfs/dbraw/zinc/97/01/79/342970179.db2.gz SWZLKUVKOMLFMU-UWVGGRQHSA-N 0 0 158.285 2.974 50 0 in-vitro AFAARN CC1([C@](C)(O)c2ccccc2)CC1 2160093 342970191 /nfs/dbraw/zinc/97/01/91/342970191.db2.gz JKVXNQHAQDPGRQ-GFCCVEGCSA-N 0 0 176.259 2.694 50 0 AFAARN CCc1cccc(CC)c1F 2147188 342970199 /nfs/dbraw/zinc/97/01/99/342970199.db2.gz BJINCTYPVIJQPO-UHFFFAOYSA-N 0 0 152.212 2.951 50 0 AFAARN CCCCSC(C)C 2166611 342970367 /nfs/dbraw/zinc/97/03/67/342970367.db2.gz QIAZGMDOMXLGBB-UHFFFAOYSA-N 0 0 132.272 2.928 50 0 AFAARN CCC(=O)c1cc(C)ccc1C 2169074 342970372 /nfs/dbraw/zinc/97/03/72/342970372.db2.gz MWTJJAYEJFLROK-UHFFFAOYSA-N 0 0 162.232 2.896 50 0 in-vitro AFAARN Cc1cccc(C(C)C)c1N 2166821 342970433 /nfs/dbraw/zinc/97/04/33/342970433.db2.gz DDTKYVBFPULMGN-UHFFFAOYSA-N 0 0 149.237 2.701 50 0 in-vitro AFAARN Cc1ccc(C(=O)C(C)C)cc1 2165411 342970439 /nfs/dbraw/zinc/97/04/39/342970439.db2.gz VLKIRFAISMBUCB-UHFFFAOYSA-N 0 0 162.232 2.834 50 0 AFAARN CCCCC(=O)[C@H](C)CC 2166627 342970480 /nfs/dbraw/zinc/97/04/80/342970480.db2.gz NXTOCVYXABBSGX-MRVPVSSYSA-N 0 0 142.242 2.792 50 0 in-vitro AFAARN CC[C@H](C)C(C)(O)[C@@H](C)CC 2166520 342970498 /nfs/dbraw/zinc/97/04/98/342970498.db2.gz HTUFXQFRZKIOBH-IUCAKERBSA-N 0 0 158.285 2.830 50 0 AFAARN CC(C)[C@@H](C)[C@@](C)(O)C(C)C 2170881 342970788 /nfs/dbraw/zinc/97/07/88/342970788.db2.gz LTDLYPRKTPWSIT-ZJUUUORDSA-N 0 0 158.285 2.686 50 0 AFAARN CCC(C)(Cl)CC 2242614 342970782 /nfs/dbraw/zinc/97/07/82/342970782.db2.gz SGWJUIFOPCZXMR-UHFFFAOYSA-N 0 0 120.623 2.804 50 0 AFAARN CCC(=O)[C@H](C)c1ccccc1 2170748 342970834 /nfs/dbraw/zinc/97/08/34/342970834.db2.gz UYXZZTGJCIWPJY-SECBINFHSA-N 0 0 162.232 2.769 50 0 in-vitro AFAARN CCCNC(=O)Nc1cccc(C)c1 2171722 342970837 /nfs/dbraw/zinc/97/08/37/342970837.db2.gz FDGHSGNIQYXWLJ-UHFFFAOYSA-N 0 0 192.262 2.527 50 0 AFAARN CCC(=O)[C@@H](C)c1ccccc1 2170746 342970922 /nfs/dbraw/zinc/97/09/22/342970922.db2.gz UYXZZTGJCIWPJY-VIFPVBQESA-N 0 0 162.232 2.769 50 0 in-vitro AFAARN CCC(C)(Cl)Cl 2170335 342970947 /nfs/dbraw/zinc/97/09/47/342970947.db2.gz BSRTYNDWQXVCKR-UHFFFAOYSA-N 0 0 127.014 2.590 50 0 AFAARN CCCNC(=O)Nc1ccccc1C 2171725 342970960 /nfs/dbraw/zinc/97/09/60/342970960.db2.gz IDSHTOGPLSRKLF-UHFFFAOYSA-N 0 0 192.262 2.527 50 0 AFAARN Cc1cccc(C(C)(C)C)c1N 2242975 342971159 /nfs/dbraw/zinc/97/11/59/342971159.db2.gz GWIUAENVORNODL-UHFFFAOYSA-N 0 0 163.264 2.875 50 0 in-vitro AFAARN CCCC[C@H](CC)[C@H]1OC[C@@H](C)O1 2296280 342971218 /nfs/dbraw/zinc/97/12/18/342971218.db2.gz LCLAMHROTUWUDE-VWYCJHECSA-N 0 0 186.295 2.964 50 0 AFAARN C[C@H]1O[C@H](C)C[C@H](c2ccccc2)O1 2296791 342971325 /nfs/dbraw/zinc/97/13/25/342971325.db2.gz UHICLWNLEIHLGS-JFGNBEQYSA-N 0 0 192.258 2.899 50 0 AFAARN Cc1c[nH]c2ccc(F)cc12 2384147 342971924 /nfs/dbraw/zinc/97/19/24/342971924.db2.gz CSDHAGJNOQIBHZ-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN CCC1(O)C2CC3CC(C2)CC1C3 2385173 342971930 /nfs/dbraw/zinc/97/19/30/342971930.db2.gz YUBKBLFRGDNIDR-UHFFFAOYSA-N 0 0 180.291 2.584 50 0 AFAARN Cc1cc(C)c(C)c(C=O)c1C 2391982 342972125 /nfs/dbraw/zinc/97/21/25/342972125.db2.gz RCPYGAYAQAHJMN-UHFFFAOYSA-N 0 0 162.232 2.733 50 0 AFAARN CCCCC(OCC)OCC 2504530 342972456 /nfs/dbraw/zinc/97/24/56/342972456.db2.gz XCWKYQWOLSOBCC-UHFFFAOYSA-N 0 0 160.257 2.576 50 0 endogenous,in-man AFAARN CCCCCC(OCC)OCC 2504529 342972465 /nfs/dbraw/zinc/97/24/65/342972465.db2.gz WNHOMUCDFNTSEV-UHFFFAOYSA-N 0 0 174.284 2.966 50 0 AFAARN Cc1ccc(C(F)(F)F)cc1N 2504733 342972493 /nfs/dbraw/zinc/97/24/93/342972493.db2.gz BCLCKENDTZITFB-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 in-vitro AFAARN Cc1ccsc1Cl 2504556 342972609 /nfs/dbraw/zinc/97/26/09/342972609.db2.gz KQFADYXPELMVHE-UHFFFAOYSA-N 0 0 132.615 2.710 50 0 in-vitro AFAARN Cc1cccc(CC(C)(C)CO)c1 2509717 342972829 /nfs/dbraw/zinc/97/28/29/342972829.db2.gz FYMOBFDUZIDKMI-UHFFFAOYSA-N 0 0 178.275 2.556 50 0 AFAARN Cc1cc(C(F)(F)F)ccc1N 2509701 342972889 /nfs/dbraw/zinc/97/28/89/342972889.db2.gz PAXQXJDYVORMOO-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 in-vitro AFAARN CCCC[C@@H](O)[C@H](C)CCC 2508096 342972897 /nfs/dbraw/zinc/97/28/97/342972897.db2.gz MBZNNOPVFZCHID-NXEZZACHSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@H](CC)C[C@@H](C)O 2508071 342972940 /nfs/dbraw/zinc/97/29/40/342972940.db2.gz GVKBTEISGUWZEJ-ZJUUUORDSA-N 0 0 158.285 2.974 50 0 AFAARN CCCCC[C@H]1CC[C@H](O)C1 2507835 342972951 /nfs/dbraw/zinc/97/29/51/342972951.db2.gz CAWGTBOWXFZUED-UWVGGRQHSA-N 0 0 156.269 2.728 50 0 AFAARN CCc1ccc2[nH]ccc2c1 2508158 342972969 /nfs/dbraw/zinc/97/29/69/342972969.db2.gz OLOBSRWDALLNKY-UHFFFAOYSA-N 0 0 145.205 2.730 50 0 in-vitro AFAARN Cc1cc(F)cc(Cl)c1 2507094 342973006 /nfs/dbraw/zinc/97/30/06/342973006.db2.gz FKHVWXNPDWQSIT-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 in-vitro AFAARN Cc1cc(C(C)C)ccc1CCO 2508191 342973010 /nfs/dbraw/zinc/97/30/10/342973010.db2.gz ZLFCBNDDAIHPPZ-UHFFFAOYSA-N 0 0 178.275 2.653 50 0 AFAARN CCCC[C@](C)(O)C(C)C 2508044 342973052 /nfs/dbraw/zinc/97/30/52/342973052.db2.gz JIEGVNXCNNWVPH-VIFPVBQESA-N 0 0 144.258 2.584 50 0 AFAARN Cc1cc2c(F)c(F)ccc2[nH]1 2512982 342973193 /nfs/dbraw/zinc/97/31/93/342973193.db2.gz LTYZOUVRTGPHQM-UHFFFAOYSA-N 0 0 167.158 2.755 50 0 in-vitro AFAARN CCc1ccc(C)s1 2510291 342973289 /nfs/dbraw/zinc/97/32/89/342973289.db2.gz VOIVNYVBGCJFRW-UHFFFAOYSA-N 0 0 126.224 2.619 50 0 endogenous,in-man AFAARN CCc1ccc(SC)cc1 2511089 342973301 /nfs/dbraw/zinc/97/33/01/342973301.db2.gz HETCYASWPLGPGT-UHFFFAOYSA-N 0 0 152.262 2.971 50 0 AFAARN Cc1c(F)cccc1Br 2510096 342973403 /nfs/dbraw/zinc/97/34/03/342973403.db2.gz DJGXPFQIMLEVPA-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN Cc1csc(CC(C)C)n1 2510295 342973451 /nfs/dbraw/zinc/97/34/51/342973451.db2.gz JBUCYVMFLWLDIO-UHFFFAOYSA-N 0 0 155.266 2.650 50 0 in-vitro AFAARN CCCC1CCC(=O)CC1 2522708 342973682 /nfs/dbraw/zinc/97/36/82/342973682.db2.gz NQEDLIZOPMNZMC-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN CC1(C)CC(=O)c2cccc(F)c2O1 2518273 342973688 /nfs/dbraw/zinc/97/36/88/342973688.db2.gz AZYHMVLQDDDWCY-UHFFFAOYSA-N 0 0 194.205 2.570 50 0 AFAARN CCc1cccc2cc[nH]c12 2516806 342973717 /nfs/dbraw/zinc/97/37/17/342973717.db2.gz PIIZLMYXLGYWTN-UHFFFAOYSA-N 0 0 145.205 2.730 50 0 in-vitro AFAARN Cc1cccc(C(=O)C2CCC2)c1 2514302 342973784 /nfs/dbraw/zinc/97/37/84/342973784.db2.gz LHNLEUIZSLSCMZ-UHFFFAOYSA-N 0 0 174.243 2.978 50 0 AFAARN Cc1cccc(C)c1C(=O)C1CC1 2514278 342973789 /nfs/dbraw/zinc/97/37/89/342973789.db2.gz KTGJMZINBPMLEJ-UHFFFAOYSA-N 0 0 174.243 2.896 50 0 AFAARN Cc1cccc(C(=O)C2CC2)c1C 2514277 342973812 /nfs/dbraw/zinc/97/38/12/342973812.db2.gz VJQRUCGHEKKBMP-UHFFFAOYSA-N 0 0 174.243 2.896 50 0 AFAARN CC[C@]1(O)C(C)(C)[C@@H]2CC[C@@]1(C)C2 2517078 342973831 /nfs/dbraw/zinc/97/38/31/342973831.db2.gz KIPCKEJKGCXRGA-USWWRNFRSA-N 0 0 182.307 2.974 50 0 endogenous,in-man AFAARN Cc1cccc(C(=O)C2CC2)c1 2514263 342973835 /nfs/dbraw/zinc/97/38/35/342973835.db2.gz BKPSILXHXNLDKJ-UHFFFAOYSA-N 0 0 160.216 2.588 50 0 AFAARN Cc1cc(-c2ccc(F)cc2)n[nH]1 2521047 342973888 /nfs/dbraw/zinc/97/38/88/342973888.db2.gz ZKAGCTBURDRJKH-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN Cc1cccc(CCC(=O)C2CC2)c1 2516421 342973961 /nfs/dbraw/zinc/97/39/61/342973961.db2.gz UHKVGQYYOBFHAJ-UHFFFAOYSA-N 0 0 188.270 2.907 50 0 AFAARN Cc1cc(Cl)cnc1Cl 2513864 342974001 /nfs/dbraw/zinc/97/40/01/342974001.db2.gz HZOPYQZRWCJGDT-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN CC[C@](C)(O)CCC=C(C)C 2522752 342974064 /nfs/dbraw/zinc/97/40/64/342974064.db2.gz JRTBBCBDKSRRCY-JTQLQIEISA-N 0 0 156.269 2.894 50 0 AFAARN Cc1ccc(-c2ccc(C=O)cn2)cc1 2527557 342974066 /nfs/dbraw/zinc/97/40/66/342974066.db2.gz ZSVVMWZYAQKWKG-UHFFFAOYSA-N 0 0 197.237 2.870 50 0 AFAARN Cc1ccc(NC(C)C)cc1 2525194 342974084 /nfs/dbraw/zinc/97/40/84/342974084.db2.gz OMQZTBCIXIXKBF-UHFFFAOYSA-N 0 0 149.237 2.815 50 0 in-vitro AFAARN Cc1ccc(C=O)c(Br)c1 2526509 342974338 /nfs/dbraw/zinc/97/43/38/342974338.db2.gz MUZMDYCVUCMIDC-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN CCCCCc1cnc(Cl)nc1 2525157 342974378 /nfs/dbraw/zinc/97/43/78/342974378.db2.gz WMARUIMXVALOMF-UHFFFAOYSA-N 0 0 184.670 2.863 50 0 AFAARN CCn1c(C2CCCC2)n[nH]c1=S 2526634 342974445 /nfs/dbraw/zinc/97/44/45/342974445.db2.gz UGFRRDLAVPGKDJ-UHFFFAOYSA-N 0 0 197.307 2.618 50 0 in-vitro AFAARN Cc1ccc(Cl)c(C)c1 2528191 342974571 /nfs/dbraw/zinc/97/45/71/342974571.db2.gz UIEVCEQLNUHDIF-UHFFFAOYSA-N 0 0 140.613 2.957 50 0 in-vitro AFAARN CCCC(C)(C)Cl 2528224 342974616 /nfs/dbraw/zinc/97/46/16/342974616.db2.gz NXXHAWKBICGUCK-UHFFFAOYSA-N 0 0 120.623 2.804 50 0 in-vitro AFAARN Cc1c(C=O)cccc1C(F)(F)F 2528414 342974630 /nfs/dbraw/zinc/97/46/30/342974630.db2.gz CUQHTBQRXZCFTC-UHFFFAOYSA-N 0 0 188.148 2.826 50 0 AFAARN Cc1ccc(C=O)c2ccccc12 2528208 342974709 /nfs/dbraw/zinc/97/47/09/342974709.db2.gz LANRGTXVAPBSIA-UHFFFAOYSA-N 0 0 170.211 2.961 50 0 AFAARN Cc1cc(Br)cs1 2528624 342974782 /nfs/dbraw/zinc/97/47/82/342974782.db2.gz ABMUSXPGSSMPLK-UHFFFAOYSA-N 0 0 177.066 2.819 50 0 in-vitro AFAARN Cc1ccc(C=O)cc1C(F)(F)F 2528415 342974809 /nfs/dbraw/zinc/97/48/09/342974809.db2.gz FRLOLHJJROPPKU-UHFFFAOYSA-N 0 0 188.148 2.826 50 0 AFAARN Cc1cc(N)ccc1C(C)C 2530973 342974960 /nfs/dbraw/zinc/97/49/60/342974960.db2.gz MKYJJJUJQHKWNM-UHFFFAOYSA-N 0 0 149.237 2.701 50 0 in-vitro AFAARN Cc1ccc(-n2ccc(C=O)c2)c(C)c1 2545444 342975665 /nfs/dbraw/zinc/97/56/65/342975665.db2.gz USIBUWZXTBVZLO-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 in-vitro AFAARN CC(C)Oc1cccc(F)c1 2545255 342975700 /nfs/dbraw/zinc/97/57/00/342975700.db2.gz INDGWZOOYLDIPO-UHFFFAOYSA-N 0 0 154.184 2.613 50 0 in-vitro AFAARN CC(C)Nc1cccc(F)c1 2540332 342975704 /nfs/dbraw/zinc/97/57/04/342975704.db2.gz OKLSPPNBXPEEJR-UHFFFAOYSA-N 0 0 153.200 2.646 50 0 in-vitro AFAARN CCC(O)(CC)C(C)(C)C 2545352 342975745 /nfs/dbraw/zinc/97/57/45/342975745.db2.gz CFWIFHZJKFFDFU-UHFFFAOYSA-N 0 0 144.258 2.584 50 0 AFAARN Cc1cccc(-n2ccc(C=O)c2)c1C 2545443 342975748 /nfs/dbraw/zinc/97/57/48/342975748.db2.gz MRJFBWGPOOCWTO-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 in-vitro AFAARN Cc1cccc(Br)c1F 2540154 342975772 /nfs/dbraw/zinc/97/57/72/342975772.db2.gz LZVNGSFAHGKCDM-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 in-vitro AFAARN C[C@H](O)c1ccc(F)cc1Cl 2541337 342975794 /nfs/dbraw/zinc/97/57/94/342975794.db2.gz UVTJHIWKGYOZFO-YFKPBYRVSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN CC(C)Cc1ccc(C=O)cc1 2545414 342975816 /nfs/dbraw/zinc/97/58/16/342975816.db2.gz LXPWGAZYJHUWPM-UHFFFAOYSA-N 0 0 162.232 2.698 50 0 AFAARN Cc1cc(OC(F)(F)F)ccc1O 2540373 342975905 /nfs/dbraw/zinc/97/59/05/342975905.db2.gz QMIXWHAIFDQEDH-UHFFFAOYSA-N 0 0 192.136 2.599 50 0 in-vitro AFAARN Cc1ccc(C(F)(F)F)c(N)c1 2540374 342975907 /nfs/dbraw/zinc/97/59/07/342975907.db2.gz HYQKJEMNTMFLJA-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 AFAARN C[C@H]1CC(=O)c2c([nH]c3ccccc23)C1 2543385 342975914 /nfs/dbraw/zinc/97/59/14/342975914.db2.gz MNDQLNHLTBCQTK-MRVPVSSYSA-N 0 0 199.253 2.933 50 0 AFAARN Cc1ccccc1-n1ccc(C=O)c1 2545049 342975931 /nfs/dbraw/zinc/97/59/31/342975931.db2.gz AYIOJFAHPBZXQU-UHFFFAOYSA-N 0 0 185.226 2.598 50 0 in-vitro AFAARN CCCC[C@H]1OC(=O)C2=CCCC[C@@H]21 2555622 342976154 /nfs/dbraw/zinc/97/61/54/342976154.db2.gz UPJFTVFLSIQQAV-GXSJLCMTSA-N 0 0 194.274 2.829 50 0 endogenous,in-man AFAARN Cc1nc(Cl)c2ccccc2n1 2551840 342976219 /nfs/dbraw/zinc/97/62/19/342976219.db2.gz HAAZMOAXEMIBAJ-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN CC(C)Oc1ccc(Cl)cc1C=O 2558311 342976412 /nfs/dbraw/zinc/97/64/12/342976412.db2.gz VILJSXLMSJSWNL-UHFFFAOYSA-N 0 0 198.649 2.940 50 0 in-vitro AFAARN CCc1nc2ccccc2s1 2557807 342976486 /nfs/dbraw/zinc/97/64/86/342976486.db2.gz CVULGJIRGZVJHQ-UHFFFAOYSA-N 0 0 163.245 2.859 50 0 endogenous,in-man AFAARN CC[C@H](C)CCCCCO 2559331 342976563 /nfs/dbraw/zinc/97/65/63/342976563.db2.gz WWRGKAMABZHMCN-VIFPVBQESA-N 0 0 144.258 2.585 50 0 biogenic,in-vitro AFAARN CCC(=O)c1ccc(CC)cc1 2556924 342976609 /nfs/dbraw/zinc/97/66/09/342976609.db2.gz VGQRIILEZYZAOE-UHFFFAOYSA-N 0 0 162.232 2.842 50 0 in-vitro AFAARN Cc1coc2ccccc12 2557693 342976665 /nfs/dbraw/zinc/97/66/65/342976665.db2.gz ZRXHLJNBNWVNIM-UHFFFAOYSA-N 0 0 132.162 2.741 50 0 in-vitro AFAARN CCCCCC(=O)OCc1ccco1 2557904 342976717 /nfs/dbraw/zinc/97/67/17/342976717.db2.gz IBIDUABZZSJJNF-UHFFFAOYSA-N 0 0 196.246 2.903 50 0 AFAARN CCCCC[C@H](CC)OC(C)=O 2560610 342976847 /nfs/dbraw/zinc/97/68/47/342976847.db2.gz STZUZYMKSMSTOU-JTQLQIEISA-N 0 0 172.268 2.908 50 0 endogenous,in-man AFAARN CCC(C)(Br)CC 2560384 342976850 /nfs/dbraw/zinc/97/68/50/342976850.db2.gz ZRPQYKLJSOLRPZ-UHFFFAOYSA-N 0 0 165.074 2.960 50 0 AFAARN CCC(=O)c1c(F)cccc1F 2560631 342976898 /nfs/dbraw/zinc/97/68/98/342976898.db2.gz ISFKUAKHXQLAFN-UHFFFAOYSA-N 0 0 170.158 2.558 50 0 in-vitro AFAARN Cc1ccc2nc(C)c(C)nc2c1 2563263 342976908 /nfs/dbraw/zinc/97/69/08/342976908.db2.gz GQRWKGBOBWHKHP-UHFFFAOYSA-N 0 0 172.231 2.555 50 0 AFAARN CCCCC/C=C/CCCO 2560636 342976928 /nfs/dbraw/zinc/97/69/28/342976928.db2.gz VUNFOJWKJSYIDH-VOTSOKGWSA-N 0 0 156.269 2.895 50 0 AFAARN CCC(=O)c1cc(F)ccc1F 2560632 342976950 /nfs/dbraw/zinc/97/69/50/342976950.db2.gz BXLHXHGCQFJTLA-UHFFFAOYSA-N 0 0 170.158 2.558 50 0 in-vitro AFAARN C[C@H]1C[C@@H]1c1ccccc1 2560407 342976955 /nfs/dbraw/zinc/97/69/55/342976955.db2.gz OXZUHSZKOFUBFW-WPRPVWTQSA-N 0 0 132.206 2.810 50 0 in-vitro AFAARN Cc1ccc(-c2ccc(N)cn2)cc1 2563853 342977018 /nfs/dbraw/zinc/97/70/18/342977018.db2.gz XFOKQYJVMKHJPW-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN CC(C)Nc1ccc(F)cc1 2562552 342977031 /nfs/dbraw/zinc/97/70/31/342977031.db2.gz RMXBOQCXULAXBO-UHFFFAOYSA-N 0 0 153.200 2.646 50 0 AFAARN CCCCC(=O)CC(C)C 2564083 342977201 /nfs/dbraw/zinc/97/72/01/342977201.db2.gz ICSKJDZASFIJQK-UHFFFAOYSA-N 0 0 142.242 2.792 50 0 AFAARN Cc1cccc(C(=O)C(F)(F)F)c1 2565654 342977313 /nfs/dbraw/zinc/97/73/13/342977313.db2.gz NOHRMVQCINHTNH-UHFFFAOYSA-N 0 0 188.148 2.740 50 0 in-vitro AFAARN CCn1c(C)nc2cc(F)ccc21 2566800 342977576 /nfs/dbraw/zinc/97/75/76/342977576.db2.gz GNLDCZPLWNLTOY-UHFFFAOYSA-N 0 0 178.210 2.504 50 0 in-vitro AFAARN CC(C)c1cc(C(C)C)[nH]n1 2567287 342977600 /nfs/dbraw/zinc/97/76/00/342977600.db2.gz PJSJVTZSFIRYIZ-UHFFFAOYSA-N 0 0 152.241 2.657 50 0 in-vitro AFAARN CCn1c(Cl)nc2ccccc21 2568909 342977659 /nfs/dbraw/zinc/97/76/59/342977659.db2.gz IROJYPSJGGDBCD-UHFFFAOYSA-N 0 0 180.638 2.710 50 0 AFAARN CC[C@@H](C[C@H](C)CC)OC(C)=O 2567274 342977721 /nfs/dbraw/zinc/97/77/21/342977721.db2.gz KCEXFYWUSJAMSL-SCZZXKLOSA-N 0 0 172.268 2.764 50 0 in-vitro AFAARN CCc1ccc(Cl)c(O)c1 2567846 342977835 /nfs/dbraw/zinc/97/78/35/342977835.db2.gz CKMBKXCVJBMYOH-UHFFFAOYSA-N 0 0 156.612 2.608 50 0 in-vitro AFAARN CCC(=O)c1cc(F)cc(F)c1F 2575071 342977962 /nfs/dbraw/zinc/97/79/62/342977962.db2.gz YRTVRWLNVWBVEK-UHFFFAOYSA-N 0 0 188.148 2.697 50 0 AFAARN CCC(=O)c1cc(C)c(C)cc1O 2573990 342977985 /nfs/dbraw/zinc/97/79/85/342977985.db2.gz JQMFVNFIGSUPBI-UHFFFAOYSA-N 0 0 178.231 2.602 50 0 AFAARN CCC(=O)c1cc(F)c(F)c(F)c1 2575056 342978001 /nfs/dbraw/zinc/97/80/01/342978001.db2.gz VKEOHMCVBFCMSU-UHFFFAOYSA-N 0 0 188.148 2.697 50 0 in-vitro AFAARN Cc1ccc(-c2ccncc2C=O)cc1 2574339 342978014 /nfs/dbraw/zinc/97/80/14/342978014.db2.gz OKXDMCPUJXCGRL-UHFFFAOYSA-N 0 0 197.237 2.870 50 0 AFAARN Cc1cc(C)c2[nH]c(=S)[nH]c2c1 2571692 342978028 /nfs/dbraw/zinc/97/80/28/342978028.db2.gz PJALJAICIIMXNO-UHFFFAOYSA-N 0 0 178.260 2.842 50 0 AFAARN CCC(=O)c1cc(C)cc(C)c1O 2573989 342978031 /nfs/dbraw/zinc/97/80/31/342978031.db2.gz QZTZOZULRCHDPF-UHFFFAOYSA-N 0 0 178.231 2.602 50 0 AFAARN CCCC[C@@H](CC)c1nnc(N)s1 2571604 342978137 /nfs/dbraw/zinc/97/81/37/342978137.db2.gz AMLAKWGYWRCQAT-SSDOTTSWSA-N 0 0 199.323 2.804 50 0 in-vitro AFAARN CCC(=O)c1cc(Cl)c(C)cc1O 2576893 342978333 /nfs/dbraw/zinc/97/83/33/342978333.db2.gz OXDGCXYTPWZPNT-UHFFFAOYSA-N 0 0 198.649 2.947 50 0 AFAARN CCC(=O)c1ccc(C)c(C)c1 2576204 342978493 /nfs/dbraw/zinc/97/84/93/342978493.db2.gz CBALKMGGDUMBIJ-UHFFFAOYSA-N 0 0 162.232 2.896 50 0 in-vitro AFAARN Cc1ccc(-c2csc(N)n2)s1 2576717 342978451 /nfs/dbraw/zinc/97/84/51/342978451.db2.gz UXNSNCTVNSWUGZ-UHFFFAOYSA-N 0 0 196.300 2.762 50 0 in-vitro AFAARN CCC(=O)c1ccc(C)cc1C 2576201 342978509 /nfs/dbraw/zinc/97/85/09/342978509.db2.gz UWFRVQVNYNPBEF-UHFFFAOYSA-N 0 0 162.232 2.896 50 0 biogenic,in-vitro AFAARN Cc1ccc2ccccc2c1C=O 2581186 342978569 /nfs/dbraw/zinc/97/85/69/342978569.db2.gz WIAZTPUQHUFMQA-UHFFFAOYSA-N 0 0 170.211 2.961 50 0 in-vitro AFAARN Cc1ccc(-n2cccc2C=O)c(C)c1 2582724 342978769 /nfs/dbraw/zinc/97/87/69/342978769.db2.gz WCMVMLPVTPNACV-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 in-vitro AFAARN Cc1nc(N)c(Cl)c(C)c1Cl 2582069 342978871 /nfs/dbraw/zinc/97/88/71/342978871.db2.gz FWCNFARJJWYBFH-UHFFFAOYSA-N 0 0 191.061 2.587 50 0 AFAARN Cc1ccc(C)c(-n2cccc2C=O)c1 2582725 342978986 /nfs/dbraw/zinc/97/89/86/342978986.db2.gz RJDVUISAQSZFQI-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 in-vitro AFAARN Cc1ccc2ccc(F)cc2n1 2583407 342979054 /nfs/dbraw/zinc/97/90/54/342979054.db2.gz AYSKNDXTWPNRKG-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN Cc1ccc(-n2cccc2C=O)cc1C 2582732 342979115 /nfs/dbraw/zinc/97/91/15/342979115.db2.gz RYKLHFRNQYWPQZ-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 in-vitro AFAARN C[C@H](O)c1ccc(C(F)(F)F)cc1 2598073 342979125 /nfs/dbraw/zinc/97/91/25/342979125.db2.gz YMXIDIAEXNLCFT-LURJTMIESA-N 0 0 190.164 2.759 50 0 in-vitro AFAARN CCc1ccccc1-n1cccc1C=O 2582728 342979138 /nfs/dbraw/zinc/97/91/38/342979138.db2.gz KJGSQLYSZHEYHX-UHFFFAOYSA-N 0 0 199.253 2.852 50 0 in-vitro AFAARN Cc1ccc(C(C)(C)C)cc1O 2582758 342979212 /nfs/dbraw/zinc/97/92/12/342979212.db2.gz FLSBACIXSFRPLT-UHFFFAOYSA-N 0 0 164.248 2.998 50 0 AFAARN Cc1cccc(Cl)c1F 2584262 342979232 /nfs/dbraw/zinc/97/92/32/342979232.db2.gz LHPJOUKIBAEPMW-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 in-vitro AFAARN CCCC[C@@H](CC)C(OC)OC 2583427 342979282 /nfs/dbraw/zinc/97/92/82/342979282.db2.gz PNCLVYKEOAAKCK-SECBINFHSA-N 0 0 174.284 2.822 50 0 AFAARN Cc1ccc(Cl)c(C)c1N 2583432 342979283 /nfs/dbraw/zinc/97/92/83/342979283.db2.gz FGMXFOTYCHZCLA-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 AFAARN CCC(=O)c1cc(F)cc(F)c1 2600071 342979311 /nfs/dbraw/zinc/97/93/11/342979311.db2.gz FVDQWXARVQADKN-UHFFFAOYSA-N 0 0 170.158 2.558 50 0 AFAARN Cc1ccc(C)n1CCCOC(C)C 2627799 342979323 /nfs/dbraw/zinc/97/93/23/342979323.db2.gz LJTMSLVQHOODRZ-UHFFFAOYSA-N 0 0 195.306 2.920 50 0 AFAARN CC[C@@H]1CCCCN1C(=O)C(C)(C)C 2729611 342979413 /nfs/dbraw/zinc/97/94/13/342979413.db2.gz IBSVZECXNOJXRS-SNVBAGLBSA-N 0 0 197.322 2.824 50 0 AFAARN CCCCc1nc2ccccc2[nH]1 2713312 342979562 /nfs/dbraw/zinc/97/95/62/342979562.db2.gz HITWHALOZBMLHY-UHFFFAOYSA-N 0 0 174.247 2.906 50 0 endogenous,in-man AFAARN Cc1n[nH]c(=S)n1C1CCCCC1 2619166 342979581 /nfs/dbraw/zinc/97/95/81/342979581.db2.gz TVUFIKOJYIKYPF-UHFFFAOYSA-N 0 0 197.307 2.754 50 0 in-vitro AFAARN CCC(=O)c1cccc(F)c1F 2600070 342979692 /nfs/dbraw/zinc/97/96/92/342979692.db2.gz YJTONCLNMFGPAE-UHFFFAOYSA-N 0 0 170.158 2.558 50 0 AFAARN Cc1ccc(C)c2c1ccn2C 2807737 342979871 /nfs/dbraw/zinc/97/98/71/342979871.db2.gz XQUJABNJSHCXAN-UHFFFAOYSA-N 0 0 159.232 2.795 50 0 AFAARN CCCC[C@H](CC)c1nnc(N)s1 2897381 342979899 /nfs/dbraw/zinc/97/98/99/342979899.db2.gz AMLAKWGYWRCQAT-ZETCQYMHSA-N 0 0 199.323 2.804 50 0 in-vitro AFAARN CCCCCNC(=O)c1ccoc1C 2744935 342980019 /nfs/dbraw/zinc/98/00/19/342980019.db2.gz NODGFJUTKDOJKH-UHFFFAOYSA-N 0 0 195.262 2.508 50 0 AFAARN CNC(=O)[C@@H](C)/C=C(\C)C(C)=C(C)C 3121820 342980512 /nfs/dbraw/zinc/98/05/12/342980512.db2.gz POMKNOLPJKBHAJ-PCYYEKQGSA-N 0 0 195.306 2.671 50 0 AFAARN CCc1ccc(NC(=O)C2CC2)cc1 3108055 342980575 /nfs/dbraw/zinc/98/05/75/342980575.db2.gz UYOCEBTZOYTBFT-UHFFFAOYSA-N 0 0 189.258 2.598 50 0 AFAARN Cc1ccc(NC(=O)C2CC2)c(C)c1 3108050 342980638 /nfs/dbraw/zinc/98/06/38/342980638.db2.gz XYHRCYGMNNAJTQ-UHFFFAOYSA-N 0 0 189.258 2.652 50 0 AFAARN CCCC[C@@H]1CCCC1=O 3107551 342980647 /nfs/dbraw/zinc/98/06/47/342980647.db2.gz ZAQYRXDJFINJJE-MRVPVSSYSA-N 0 0 140.226 2.546 50 0 AFAARN Cc1n[nH]c(C)c1-c1ccccc1 3091263 342980814 /nfs/dbraw/zinc/98/08/14/342980814.db2.gz ZKTZVPARPDWOAO-UHFFFAOYSA-N 0 0 172.231 2.694 50 0 AFAARN CNC(=O)[C@H](C)/C=C(\C)C(C)=C(C)C 3121822 342980821 /nfs/dbraw/zinc/98/08/21/342980821.db2.gz POMKNOLPJKBHAJ-TTZKWOQHSA-N 0 0 195.306 2.671 50 0 AFAARN CCCCSc1snnc1C 3125371 342980916 /nfs/dbraw/zinc/98/09/16/342980916.db2.gz YRONGYBXNVFUGN-UHFFFAOYSA-N 0 0 188.321 2.739 50 0 AFAARN CC[C@H](O)[C@@H](C)c1ccccc1 3137123 342980924 /nfs/dbraw/zinc/98/09/24/342980924.db2.gz ZAVUCMNPDULTMU-ONGXEEELSA-N 0 0 164.248 2.561 50 0 AFAARN CC[C@@H](O)[C@H](C)c1ccccc1 3137126 342980964 /nfs/dbraw/zinc/98/09/64/342980964.db2.gz ZAVUCMNPDULTMU-MWLCHTKSSA-N 0 0 164.248 2.561 50 0 AFAARN CC[C@](C)(C(=O)OC)c1ccccc1 3132817 342980968 /nfs/dbraw/zinc/98/09/68/342980968.db2.gz POYRKQFTRHJTMW-LBPRGKRZSA-N 0 0 192.258 2.527 50 0 AFAARN CC[C@@H](c1ccccc1)[C@H](C)O 3137218 342980994 /nfs/dbraw/zinc/98/09/94/342980994.db2.gz LHAADWIWLYETCI-GXSJLCMTSA-N 0 0 164.248 2.561 50 0 AFAARN CC[C@H](c1ccccc1)[C@H](C)O 3137219 342981012 /nfs/dbraw/zinc/98/10/12/342981012.db2.gz LHAADWIWLYETCI-ONGXEEELSA-N 0 0 164.248 2.561 50 0 AFAARN CCCCn1c(C)ccc1C 3123628 342981028 /nfs/dbraw/zinc/98/10/28/342981028.db2.gz JGKOPBGMDUJNPF-UHFFFAOYSA-N 0 0 151.253 2.905 50 0 AFAARN C[C@H](O)[C@H](C)C1CCCCC1 3132837 342981054 /nfs/dbraw/zinc/98/10/54/342981054.db2.gz PDNDYBJRFPLDPP-IUCAKERBSA-N 0 0 156.269 2.584 50 0 AFAARN C[C@H](O)[C@@H](C)C1CCCCC1 3132836 342981074 /nfs/dbraw/zinc/98/10/74/342981074.db2.gz PDNDYBJRFPLDPP-BDAKNGLRSA-N 0 0 156.269 2.584 50 0 AFAARN CC[C@H](O)[C@H](C)c1ccccc1 3137125 342981084 /nfs/dbraw/zinc/98/10/84/342981084.db2.gz ZAVUCMNPDULTMU-KOLCDFICSA-N 0 0 164.248 2.561 50 0 AFAARN CC[C@H](c1ccccc1)[C@@H](C)O 3137217 342981113 /nfs/dbraw/zinc/98/11/13/342981113.db2.gz LHAADWIWLYETCI-KOLCDFICSA-N 0 0 164.248 2.561 50 0 AFAARN CC[C@@H](c1ccccc1)[C@@H](C)O 3137216 342981122 /nfs/dbraw/zinc/98/11/22/342981122.db2.gz LHAADWIWLYETCI-MWLCHTKSSA-N 0 0 164.248 2.561 50 0 AFAARN Cc1c(C)c(C)c2c(c1C)C[C@H]2O 3132286 342981232 /nfs/dbraw/zinc/98/12/32/342981232.db2.gz XTTNGENCQQEHBU-LLVKDONJSA-N 0 0 176.259 2.510 50 0 AFAARN FC1(F)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1(F)F 3165291 342981393 /nfs/dbraw/zinc/98/13/93/342981393.db2.gz RKBDIAMXCKXCEJ-RNGGSSJXSA-N 0 0 192.155 2.709 50 0 AFAARN Cc1n[nH]c(C)c1Cc1ccccc1 3164664 342981536 /nfs/dbraw/zinc/98/15/36/342981536.db2.gz DYXNQVLCTOFNRG-UHFFFAOYSA-N 0 0 186.258 2.617 50 0 in-vitro AFAARN Cc1cc(C=O)c(C)n1CC(C)C 3278179 342981785 /nfs/dbraw/zinc/98/17/85/342981785.db2.gz WTOBFOKEYMYMIF-UHFFFAOYSA-N 0 0 179.263 2.573 50 0 in-vitro AFAARN C=C1Sc2ccc(C=O)cc2N1C 3189195 342981989 /nfs/dbraw/zinc/98/19/89/342981989.db2.gz TZGDLPZCVTUMCI-UHFFFAOYSA-N 0 0 191.255 2.512 50 0 AFAARN Cc1ccc(C)n1Cc1ccco1 3261572 342982036 /nfs/dbraw/zinc/98/20/36/342982036.db2.gz GHUVRTIRHVRLRU-UHFFFAOYSA-N 0 0 175.231 2.746 50 0 in-vitro AFAARN C[C@@H](c1ccc(F)cc1)[NH+]1CCCC1 3389698 342982240 /nfs/dbraw/zinc/98/22/40/342982240.db2.gz SDTXBSWCEXDMHT-JTQLQIEISA-N 0 0 193.265 2.983 50 0 AFAARN C[C@H](c1ccc(F)cc1)[NH+]1CCCC1 3389703 342982369 /nfs/dbraw/zinc/98/23/69/342982369.db2.gz SDTXBSWCEXDMHT-SNVBAGLBSA-N 0 0 193.265 2.983 50 0 AFAARN CC[C@H](C)c1nccs1 3581248 342982431 /nfs/dbraw/zinc/98/24/31/342982431.db2.gz MHJSWOZJMPIGJQ-LURJTMIESA-N 0 0 141.239 2.657 50 0 endogenous,in-man AFAARN Cc1ccc(-c2ccccc2)[nH]1 3639001 342983195 /nfs/dbraw/zinc/98/31/95/342983195.db2.gz LOLZVJJIBIGCFD-UHFFFAOYSA-N 0 0 157.216 2.990 50 0 AFAARN CC(C)Cc1ccc(O)cc1 3848654 342985074 /nfs/dbraw/zinc/98/50/74/342985074.db2.gz GDEHXPCZWFXRKC-UHFFFAOYSA-N 0 0 150.221 2.591 50 0 in-vitro AFAARN CC[C@H](O)C12CC3CC(CC(C3)C1)C2 3864427 342985307 /nfs/dbraw/zinc/98/53/07/342985307.db2.gz MOIZSTYCKHOFQK-RFMXUXEOSA-N 0 0 194.318 2.974 50 0 in-vitro AFAARN CC[C@@H](O)C12CC3CC(CC(C3)C1)C2 3864428 342985328 /nfs/dbraw/zinc/98/53/28/342985328.db2.gz MOIZSTYCKHOFQK-CRIDGIJHSA-N 0 0 194.318 2.974 50 0 in-vitro AFAARN CCCCCC[C@H]1CCC(=O)O1 3860323 342985352 /nfs/dbraw/zinc/98/53/52/342985352.db2.gz IFYYFLINQYPWGJ-VIFPVBQESA-N 0 0 170.252 2.662 50 0 endogenous,in-man AFAARN CC[C@H](C)C(=O)[C@@H](C)CC 3861015 342985416 /nfs/dbraw/zinc/98/54/16/342985416.db2.gz VZXXYILNWWRSGE-YUMQZZPRSA-N 0 0 142.242 2.648 50 0 AFAARN CC(C)[C@H]1CC[C@@H](C)CC1=O 3860577 342985422 /nfs/dbraw/zinc/98/54/22/342985422.db2.gz NFLGAXVYCFJBMK-RKDXNWHRSA-N 0 0 154.253 2.648 50 0 biogenic,in-man AFAARN CCCCCc1ccccn1 3881710 342985798 /nfs/dbraw/zinc/98/57/98/342985798.db2.gz HSDXVAOHEOSTFZ-UHFFFAOYSA-N 0 0 149.237 2.814 50 0 endogenous,in-man AFAARN C[C@H]1CCNc2ccccc2S1 3888613 342986037 /nfs/dbraw/zinc/98/60/37/342986037.db2.gz ONDQDOJJBDXTPY-QMMMGPOBSA-N 0 0 179.288 2.983 50 0 in-vitro AFAARN C[C@H](O)CC12CC3CC(CC(C3)C1)C2 3897086 342986080 /nfs/dbraw/zinc/98/60/80/342986080.db2.gz QWTWAILYRPEELS-TWJXAIAZSA-N 0 0 194.318 2.974 50 0 AFAARN CC1=CC(C)(C)Nc2ccc(O)cc21 4003349 342986538 /nfs/dbraw/zinc/98/65/38/342986538.db2.gz QSINDHMECZQCAW-UHFFFAOYSA-N 0 0 189.258 3.000 50 0 in-vitro AFAARN Cc1ccn(C)c2nc3ccccc3c1-2 4023353 342986592 /nfs/dbraw/zinc/98/65/92/342986592.db2.gz VFDMMMDUXUPPHG-UHFFFAOYSA-N 0 0 196.253 2.987 50 0 biogenic AFAARN CCCC[C@@]1(CC)CCC(=O)O1 4028593 342986973 /nfs/dbraw/zinc/98/69/73/342986973.db2.gz KPODJTXDIIOWSY-JTQLQIEISA-N 0 0 170.252 2.662 50 0 biogenic AFAARN CC1(C)CNc2cc(N)ccc2S1 4051126 342987004 /nfs/dbraw/zinc/98/70/04/342987004.db2.gz VAEKSNCACFJICM-UHFFFAOYSA-N 0 0 194.303 2.565 50 0 AFAARN Cc1nc2ccc(-n3cccc3)cc2o1 4051043 342987097 /nfs/dbraw/zinc/98/70/97/342987097.db2.gz WVHWNDLCEIRTOW-UHFFFAOYSA-N 0 0 198.225 2.927 50 0 AFAARN CCCC[C@H](CC)[C@@H]1OC[C@H](C)O1 4124560 342987479 /nfs/dbraw/zinc/98/74/79/342987479.db2.gz LCLAMHROTUWUDE-GARJFASQSA-N 0 0 186.295 2.964 50 0 AFAARN Cc1coc2c1CC[C@@H](C)C2 4098388 342987669 /nfs/dbraw/zinc/98/76/69/342987669.db2.gz YGWKXXYGDYYFJU-SSDOTTSWSA-N 0 0 150.221 2.713 50 0 endogenous,in-man AFAARN CC(C)c1nc2ccccc2[nH]1 4135512 342987739 /nfs/dbraw/zinc/98/77/39/342987739.db2.gz RITUGMAIQCZEOG-UHFFFAOYSA-N 0 0 160.220 2.686 50 0 in-vitro AFAARN CCc1oc2ccccc2c1C=O 4218308 342988417 /nfs/dbraw/zinc/98/84/17/342988417.db2.gz LVRCCWCFOHNTLJ-UHFFFAOYSA-N 0 0 174.199 2.808 50 0 in-vitro AFAARN Cc1cccc2cnccc12 4208878 342988499 /nfs/dbraw/zinc/98/84/99/342988499.db2.gz QHRZMGDJNNDMGZ-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 AFAARN Cc1cccn1C(=O)OC(C)(C)C 4208940 342988585 /nfs/dbraw/zinc/98/85/85/342988585.db2.gz MBZIHXCIAUZYPC-UHFFFAOYSA-N 0 0 181.235 2.580 50 0 in-vitro AFAARN Cc1csc(-c2ccc(O)cc2)n1 4207441 342988681 /nfs/dbraw/zinc/98/86/81/342988681.db2.gz KYCMBRIDHHFYQX-UHFFFAOYSA-N 0 0 191.255 2.824 50 0 AFAARN Cc1cccc(C)c1-n1ccc(C=O)c1 4237768 342989239 /nfs/dbraw/zinc/98/92/39/342989239.db2.gz XGYWMIOYSRBPAT-UHFFFAOYSA-N 0 0 199.253 2.907 50 0 AFAARN Cc1cccc(-c2ncccc2N)c1 4244138 342989300 /nfs/dbraw/zinc/98/93/00/342989300.db2.gz SRUVXLKXZKMMSC-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN Cc1ccc(-c2ncccc2N)cc1 4244139 342989433 /nfs/dbraw/zinc/98/94/33/342989433.db2.gz IMTKVFFRNHRQPX-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN Cc1nc(-c2cccc(N)c2)oc1C 4245410 342989660 /nfs/dbraw/zinc/98/96/60/342989660.db2.gz SEKVLTAKYGGEJM-UHFFFAOYSA-N 0 0 188.230 2.541 50 0 in-vitro AFAARN CC1(C)CCCC(C)(C)C1=O 4262484 342989728 /nfs/dbraw/zinc/98/97/28/342989728.db2.gz PLWBUOOIBTVSNN-UHFFFAOYSA-N 0 0 154.253 2.792 50 0 AFAARN Cc1csc(-c2cccc(N)c2)n1 4245342 342989861 /nfs/dbraw/zinc/98/98/61/342989861.db2.gz GZBUVZDSQJFVBT-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN CCCCN(CCCC)N=O 4410590 342991336 /nfs/dbraw/zinc/99/13/36/342991336.db2.gz YGJHZCLPZAZIHH-UHFFFAOYSA-N 0 0 158.245 2.570 50 0 in-vitro AFAARN CCc1ccc2[nH]c(C)c(C=O)c2c1 4384336 342991373 /nfs/dbraw/zinc/99/13/73/342991373.db2.gz HYWQWDIYEYKJSH-UHFFFAOYSA-N 0 0 187.242 2.851 50 0 AFAARN Cc1ccc2c(C=O)c(C)n(C)c2c1 4384209 342991383 /nfs/dbraw/zinc/99/13/83/342991383.db2.gz YBGXUYISVFDXIF-UHFFFAOYSA-N 0 0 187.242 2.608 50 0 in-vitro AFAARN CCc1c(C=O)c2ccccc2n1C 4414195 342991397 /nfs/dbraw/zinc/99/13/97/342991397.db2.gz GEDPMWXHUVVLTF-UHFFFAOYSA-N 0 0 187.242 2.553 50 0 AFAARN Cc1[nH]c2ccc(Cl)cc2c1C=O 4384234 342991479 /nfs/dbraw/zinc/99/14/79/342991479.db2.gz BZODTNGMGUKGEV-UHFFFAOYSA-N 0 0 193.633 2.942 50 0 in-vitro AFAARN Cc1ccc2oc(C=O)c(C)c2c1 4384420 342991490 /nfs/dbraw/zinc/99/14/90/342991490.db2.gz TYIPIMZOCMOZOM-UHFFFAOYSA-N 0 0 174.199 2.862 50 0 in-vitro AFAARN Cc1nc2ccccc2c(=S)[nH]1 4387673 342991538 /nfs/dbraw/zinc/99/15/38/342991538.db2.gz MPFMDBDLIURSOD-UHFFFAOYSA-N 0 0 176.244 2.601 50 0 in-vitro AFAARN Cc1cc(C)c2[nH]c(C)c(C=O)c2c1 4384337 342991594 /nfs/dbraw/zinc/99/15/94/342991594.db2.gz LYJNXZAUUKBQKU-UHFFFAOYSA-N 0 0 187.242 2.906 50 0 AFAARN Cc1[nH]c2c(C)cccc2c1C=O 4503340 342992339 /nfs/dbraw/zinc/99/23/39/342992339.db2.gz FMPNQDYTTYPNOK-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 in-vitro AFAARN CC[C@H](C)c1ccccc1N 4520946 342992367 /nfs/dbraw/zinc/99/23/67/342992367.db2.gz XAGPXEVNCJHXCL-QMMMGPOBSA-N 0 0 149.237 2.782 50 0 AFAARN CC[C@H](C)c1ccc(N)cc1 4520857 342992453 /nfs/dbraw/zinc/99/24/53/342992453.db2.gz NVVVQTNTLIAISI-QMMMGPOBSA-N 0 0 149.237 2.782 50 0 AFAARN CC(C)[C@@H]1CC[C@@H](C)C[C@]1(C)O 4533121 342992542 /nfs/dbraw/zinc/99/25/42/342992542.db2.gz DTSZTPPMUGNHKT-VWYCJHECSA-N 0 0 170.296 2.830 50 0 AFAARN CC(C)[C@H]1CC[C@@H](C)C[C@]1(C)O 4533119 342992544 /nfs/dbraw/zinc/99/25/44/342992544.db2.gz DTSZTPPMUGNHKT-MXWKQRLJSA-N 0 0 170.296 2.830 50 0 AFAARN CC[C@@H]1CCc2ccccc2C1=O 4530510 342992678 /nfs/dbraw/zinc/99/26/78/342992678.db2.gz FTXPVDXMMIPDMC-SECBINFHSA-N 0 0 174.243 2.842 50 0 AFAARN Cc1c2nc3ccccc3c-2ccn1C 4532352 342992687 /nfs/dbraw/zinc/99/26/87/342992687.db2.gz WURQJRLLMSPUST-UHFFFAOYSA-N 0 0 196.253 2.987 50 0 AFAARN CC[C@H]1CCc2ccccc2C1=O 4530511 342992721 /nfs/dbraw/zinc/99/27/21/342992721.db2.gz FTXPVDXMMIPDMC-VIFPVBQESA-N 0 0 174.243 2.842 50 0 AFAARN C[C@H]1CCCCCCC1=O 4530434 342992835 /nfs/dbraw/zinc/99/28/35/342992835.db2.gz MJFJFHJQZCMMKL-QMMMGPOBSA-N 0 0 140.226 2.546 50 0 AFAARN CCC(=O)c1cccc(C)c1 4582826 342993146 /nfs/dbraw/zinc/99/31/46/342993146.db2.gz QHVNQIJBHWOZRJ-UHFFFAOYSA-N 0 0 148.205 2.588 50 0 in-vitro AFAARN Cc1ccc(N2CCSC2=O)cc1 4592083 342993274 /nfs/dbraw/zinc/99/32/74/342993274.db2.gz NPWCGCIJRRXGEB-UHFFFAOYSA-N 0 0 193.271 2.668 50 0 AFAARN CC[C@H](O)[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C 4658966 342993468 /nfs/dbraw/zinc/99/34/68/342993468.db2.gz KRNBCGJRVQDZBV-RCWTZXSCSA-N 0 0 182.307 2.830 50 0 AFAARN CCCCC(=O)Nc1ccccc1F 4666229 342993562 /nfs/dbraw/zinc/99/35/62/342993562.db2.gz ZICWAPAXFADNMC-UHFFFAOYSA-N 0 0 195.237 2.954 50 0 AFAARN CCCCC(=O)Nc1cccc(F)c1 4666230 342993632 /nfs/dbraw/zinc/99/36/32/342993632.db2.gz OIGPCDXYKBRJLA-UHFFFAOYSA-N 0 0 195.237 2.954 50 0 AFAARN Cc1c(O)ccc2c1CCCC2 4683477 342994060 /nfs/dbraw/zinc/99/40/60/342994060.db2.gz FRMMUYMRVFIPSC-UHFFFAOYSA-N 0 0 162.232 2.579 50 0 in-vitro AFAARN CCc1ccc2c(c1)C(=O)CCC2 4696641 342994214 /nfs/dbraw/zinc/99/42/14/342994214.db2.gz BMHUHOFPKFAGAR-UHFFFAOYSA-N 0 0 174.243 2.768 50 0 AFAARN CCC(C)(C)C(=O)Nc1nccs1 4690529 342994270 /nfs/dbraw/zinc/99/42/70/342994270.db2.gz ZSFNKVCMWQMIAW-UHFFFAOYSA-N 0 0 198.291 2.518 50 0 AFAARN Cc1cccc2c1CCCC2=O 4726699 342994558 /nfs/dbraw/zinc/99/45/58/342994558.db2.gz ZYBCYRGGMARDQI-UHFFFAOYSA-N 0 0 160.216 2.514 50 0 AFAARN CC1(O)CCC(C(C)(C)C)CC1 4726309 342994606 /nfs/dbraw/zinc/99/46/06/342994606.db2.gz SSIUIKNPZLRZLO-UHFFFAOYSA-N 0 0 170.296 2.974 50 0 AFAARN CC1(C)CCC(=O)c2ccccc21 4776243 342995361 /nfs/dbraw/zinc/99/53/61/342995361.db2.gz NHDVZOXPHYFANX-UHFFFAOYSA-N 0 0 174.243 2.941 50 0 in-vitro AFAARN CC(C)c1cc(O)ccc1N(C)C 4773088 342995431 /nfs/dbraw/zinc/99/54/31/342995431.db2.gz SIVWYFOWUGCQAJ-UHFFFAOYSA-N 0 0 179.263 2.582 50 0 AFAARN CC[C@](C)(OC)c1ccccc1 4795068 342995713 /nfs/dbraw/zinc/99/57/13/342995713.db2.gz YSVFTHSFNIAHNH-NSHDSACASA-N 0 0 164.248 2.958 50 0 AFAARN Cc1cc2c(cc1C)C(=O)CCC2 4824012 342996252 /nfs/dbraw/zinc/99/62/52/342996252.db2.gz CVKLXAQUJMXVMC-UHFFFAOYSA-N 0 0 174.243 2.822 50 0 in-vitro AFAARN CC1=Nc2ccccc2SC1 4950457 342996939 /nfs/dbraw/zinc/99/69/39/342996939.db2.gz PYLDSNOIJTYMGD-UHFFFAOYSA-N 0 0 163.245 2.885 50 0 AFAARN CCn1c(C)cc2cc(N)ccc21 4938410 342996992 /nfs/dbraw/zinc/99/69/92/342996992.db2.gz BKQHBDHTFPNMRE-UHFFFAOYSA-N 0 0 174.247 2.552 50 0 in-vitro AFAARN CCCCNc1ccccc1OC 5138979 342999086 /nfs/dbraw/zinc/99/90/86/342999086.db2.gz KLBGDUZWAJNQRX-UHFFFAOYSA-N 0 0 179.263 2.907 50 0 AFAARN Cc1ccc2ccncc2c1 5161071 342999494 /nfs/dbraw/zinc/99/94/94/342999494.db2.gz GYVUMHXXXAATFQ-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN Cc1ccc(C(=O)c2cccnc2)cc1 5165880 342999589 /nfs/dbraw/zinc/99/95/89/342999589.db2.gz CXDYOXSPZUWEQX-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 in-vitro AFAARN Cc1cnccc1Cc1ccccc1 5161476 342999622 /nfs/dbraw/zinc/99/96/22/342999622.db2.gz AKEWMBWKZQYRNX-UHFFFAOYSA-N 0 0 183.254 2.981 50 0 AFAARN CCCC[C@@H](CC)C[C@H](C)O 5225172 342999794 /nfs/dbraw/zinc/99/97/94/342999794.db2.gz GVKBTEISGUWZEJ-VHSXEESVSA-N 0 0 158.285 2.974 50 0 AFAARN Cc1cc(Cl)cc(C)c1N 5225112 342999866 /nfs/dbraw/zinc/99/98/66/342999866.db2.gz JCLZLZKUISPXDC-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 AFAARN CCCC[C@H](CC)C[C@H](C)O 5225175 342999970 /nfs/dbraw/zinc/99/99/70/342999970.db2.gz GVKBTEISGUWZEJ-UWVGGRQHSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@@H](CC)C[C@@H](C)O 5225162 342999998 /nfs/dbraw/zinc/99/99/98/342999998.db2.gz GVKBTEISGUWZEJ-NXEZZACHSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@@H]1OC(=O)C2=CCCC[C@H]21 5273746 343000162 /nfs/dbraw/zinc/00/01/62/343000162.db2.gz UPJFTVFLSIQQAV-KOLCDFICSA-N 0 0 194.274 2.829 50 0 endogenous,in-man AFAARN CCCC[C@H](CC)C(OC)OC 5225701 343000220 /nfs/dbraw/zinc/00/02/20/343000220.db2.gz PNCLVYKEOAAKCK-VIFPVBQESA-N 0 0 174.284 2.822 50 0 AFAARN CCCC[C@H](CC)[C@H](O)CC 5225491 343000253 /nfs/dbraw/zinc/00/02/53/343000253.db2.gz VXSHGJKAEKIELL-VHSXEESVSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@H](O)[C@H](C)CCC 5226167 343000266 /nfs/dbraw/zinc/00/02/66/343000266.db2.gz MBZNNOPVFZCHID-ZJUUUORDSA-N 0 0 158.285 2.974 50 0 AFAARN CCC(=O)c1c(F)cc(F)cc1F 5225479 343000306 /nfs/dbraw/zinc/00/03/06/343000306.db2.gz XUIWCYLHECDQQL-UHFFFAOYSA-N 0 0 188.148 2.697 50 0 in-vitro AFAARN CC[C@H](C)C[C@@](C)(O)CC 5225476 343000318 /nfs/dbraw/zinc/00/03/18/343000318.db2.gz NOSOEGQGQOMHBF-IUCAKERBSA-N 0 0 144.258 2.584 50 0 AFAARN CCCC[C@@](C)(O)C(C)C 5225340 343000324 /nfs/dbraw/zinc/00/03/24/343000324.db2.gz JIEGVNXCNNWVPH-SECBINFHSA-N 0 0 144.258 2.584 50 0 AFAARN CCCC[C@H](CC)[C@@H](O)CC 5225500 343000326 /nfs/dbraw/zinc/00/03/26/343000326.db2.gz VXSHGJKAEKIELL-UWVGGRQHSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@@H](CC)[C@@H](O)CC 5225496 343000330 /nfs/dbraw/zinc/00/03/30/343000330.db2.gz VXSHGJKAEKIELL-ZJUUUORDSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@@H](CC)C(C)(C)O 5225504 343000352 /nfs/dbraw/zinc/00/03/52/343000352.db2.gz IDMQBLFACWMOGD-SECBINFHSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@H](O)[C@@H](C)CCC 5226159 343000372 /nfs/dbraw/zinc/00/03/72/343000372.db2.gz MBZNNOPVFZCHID-UWVGGRQHSA-N 0 0 158.285 2.974 50 0 AFAARN CCCC[C@H]1OC(=O)C2=CCCC[C@H]21 5273745 343000395 /nfs/dbraw/zinc/00/03/95/343000395.db2.gz UPJFTVFLSIQQAV-MWLCHTKSSA-N 0 0 194.274 2.829 50 0 endogenous,in-man AFAARN CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]21 5273747 343000405 /nfs/dbraw/zinc/00/04/05/343000405.db2.gz UPJFTVFLSIQQAV-ONGXEEELSA-N 0 0 194.274 2.829 50 0 endogenous,in-man AFAARN CCC(=O)NC1CCCCCCC1 5307240 343000672 /nfs/dbraw/zinc/00/06/72/343000672.db2.gz AWHNATJIOGMDKC-UHFFFAOYSA-N 0 0 183.295 2.626 50 0 AFAARN C[C@H]1CCNc2ccccc21 5320331 343001001 /nfs/dbraw/zinc/00/10/01/343001001.db2.gz OXNZWCYNCDWCJA-QMMMGPOBSA-N 0 0 147.221 2.606 50 0 in-vitro AFAARN CCC(=O)N[C@@H](CC)c1ccccc1 5337129 343001102 /nfs/dbraw/zinc/00/11/02/343001102.db2.gz WOJZOOBUQTUMCT-NSHDSACASA-N 0 0 191.274 2.664 50 0 AFAARN CCCCc1cccc(N)c1 5315703 343001131 /nfs/dbraw/zinc/00/11/31/343001131.db2.gz WMIQWIJPGVVMII-UHFFFAOYSA-N 0 0 149.237 2.611 50 0 AFAARN CCc1ccnc2ccccc12 5317330 343001250 /nfs/dbraw/zinc/00/12/50/343001250.db2.gz UOYJBGYNFMPCLV-UHFFFAOYSA-N 0 0 157.216 2.797 50 0 AFAARN Cc1cc(C(C)(C)C)ccc1N 5419638 343002373 /nfs/dbraw/zinc/00/23/73/343002373.db2.gz ZPWRNXCIWFCXOL-UHFFFAOYSA-N 0 0 163.264 2.875 50 0 AFAARN Cc1cc(Cc2ccccc2)ccn1 5419672 343002388 /nfs/dbraw/zinc/00/23/88/343002388.db2.gz FDFSVELZJFUAKL-UHFFFAOYSA-N 0 0 183.254 2.981 50 0 AFAARN CC1(C)C(=O)C(C)(C)c2ccccc21 5456530 343003005 /nfs/dbraw/zinc/00/30/05/343003005.db2.gz KBFUPRLHCWUTGK-UHFFFAOYSA-N 0 0 188.270 2.825 50 0 AFAARN CCC(CC)NC(=O)c1ccccc1 5501629 343003806 /nfs/dbraw/zinc/00/38/06/343003806.db2.gz VXBBHHIEFUJAEX-UHFFFAOYSA-N 0 0 191.274 2.605 50 0 AFAARN CC1CCN(C(=O)CC(C)(C)C)CC1 5500868 343003843 /nfs/dbraw/zinc/00/38/43/343003843.db2.gz DWXVMBYSTGBOHX-UHFFFAOYSA-N 0 0 197.322 2.681 50 0 AFAARN CCCCCC[C@@H]1CCOC1=O 5512456 343004184 /nfs/dbraw/zinc/00/41/84/343004184.db2.gz IBVDLVUXSDSVQF-SECBINFHSA-N 0 0 170.252 2.520 50 0 AFAARN CCCCCC[C@H]1CCOC1=O 5512598 343004123 /nfs/dbraw/zinc/00/41/23/343004123.db2.gz IBVDLVUXSDSVQF-VIFPVBQESA-N 0 0 170.252 2.520 50 0 AFAARN CCCCCC1=NCCS1 5523903 343004649 /nfs/dbraw/zinc/00/46/49/343004649.db2.gz PIMCGAKUCICUDA-UHFFFAOYSA-N 0 0 157.282 2.712 50 0 AFAARN CC[C@](O)(c1ccccc1)C(C)C 5599447 343005406 /nfs/dbraw/zinc/00/54/06/343005406.db2.gz OXHYBLKMOOPCOD-GFCCVEGCSA-N 0 0 178.275 2.940 50 0 AFAARN Cc1ccc2ncsc2c1 5619235 343005903 /nfs/dbraw/zinc/00/59/03/343005903.db2.gz IVKILQAPNDCUNJ-UHFFFAOYSA-N 0 0 149.218 2.605 50 0 in-vitro AFAARN CC[C@H](C)C(=O)Nc1cccc(F)c1 5665490 343006159 /nfs/dbraw/zinc/00/61/59/343006159.db2.gz SZVSQPGNEFUGQK-QMMMGPOBSA-N 0 0 195.237 2.810 50 0 AFAARN CC[C@H](C)C(=O)Nc1ccccc1F 5665597 343006201 /nfs/dbraw/zinc/00/62/01/343006201.db2.gz MFTDGXRXZFOOBV-QMMMGPOBSA-N 0 0 195.237 2.810 50 0 AFAARN C[C@H]1CCCN(C(=O)CC(C)(C)C)C1 5675943 343006295 /nfs/dbraw/zinc/00/62/95/343006295.db2.gz RZIHYGLXGZVMEK-JTQLQIEISA-N 0 0 197.322 2.681 50 0 AFAARN CC[C@H](C)C(=O)N1CCCC[C@@H]1CC 5666385 343006339 /nfs/dbraw/zinc/00/63/39/343006339.db2.gz LWPPVVLUTFDKBF-QWRGUYRKSA-N 0 0 197.322 2.824 50 0 AFAARN CC[C@H]1CCCCN1C(=O)[C@H](C)CC 5666389 343006350 /nfs/dbraw/zinc/00/63/50/343006350.db2.gz LWPPVVLUTFDKBF-MNOVXSKESA-N 0 0 197.322 2.824 50 0 AFAARN CCn1c(=S)[nH]c2ccccc21 5686881 343006618 /nfs/dbraw/zinc/00/66/18/343006618.db2.gz UAVKJJWZLWPSMK-UHFFFAOYSA-N 0 0 178.260 2.719 50 0 in-vitro AFAARN Cc1cc(C)c2c(c1)C(=O)CCCO2 5724783 343007248 /nfs/dbraw/zinc/00/72/48/343007248.db2.gz CPCFHNHUNWAKIZ-UHFFFAOYSA-N 0 0 190.242 2.659 50 0 in-vitro AFAARN Cc1ccc2c(c1)[C@@](C)(O)CCS2 5754512 343007446 /nfs/dbraw/zinc/00/74/46/343007446.db2.gz RATHXNXHEKCPSD-NSHDSACASA-N 0 0 194.299 2.698 50 0 AFAARN CC(C)Cc1ccc([C@H](C)O)cc1 5760165 343007638 /nfs/dbraw/zinc/00/76/38/343007638.db2.gz VLVILBSSXMZZCB-JTQLQIEISA-N 0 0 178.275 2.938 50 0 in-vitro AFAARN Cc1ccc2c(c1)[C@](C)(O)CCS2 5754528 343007678 /nfs/dbraw/zinc/00/76/78/343007678.db2.gz RATHXNXHEKCPSD-LLVKDONJSA-N 0 0 194.299 2.698 50 0 AFAARN CC(C)Cc1ccc([C@@H](C)O)cc1 5760154 343007747 /nfs/dbraw/zinc/00/77/47/343007747.db2.gz VLVILBSSXMZZCB-SNVBAGLBSA-N 0 0 178.275 2.938 50 0 in-vitro AFAARN CC1=N[C@@H](C)S[C@H](C)S1 5763950 343007819 /nfs/dbraw/zinc/00/78/19/343007819.db2.gz NFYXFXOCHNOCMZ-XINAWCOVSA-N 0 0 161.295 2.577 50 0 AFAARN CC1=N[C@@H](C)S[C@@H](C)S1 5763949 343007844 /nfs/dbraw/zinc/00/78/44/343007844.db2.gz NFYXFXOCHNOCMZ-INEUFUBQSA-N 0 0 161.295 2.577 50 0 AFAARN Cc1nccc2c1[nH]c1cc(O)ccc12 5765036 343007853 /nfs/dbraw/zinc/00/78/53/343007853.db2.gz SATMZMMKDDTOSQ-UHFFFAOYSA-N 0 0 198.225 2.730 50 0 aggregator,endogenous,in-man AFAARN CC1=C(CO)C(C)(C)CCC1 5766353 343008246 /nfs/dbraw/zinc/00/82/46/343008246.db2.gz QWNGCDQJLXENDZ-UHFFFAOYSA-N 0 0 154.253 2.505 50 0 in-vitro AFAARN Cc1ccc2ccoc2c1 5782209 343008346 /nfs/dbraw/zinc/00/83/46/343008346.db2.gz QVPSBOGQLOSHJR-UHFFFAOYSA-N 0 0 132.162 2.741 50 0 in-vitro AFAARN CCCC(=O)CCc1ccccc1 5819584 343008520 /nfs/dbraw/zinc/00/85/20/343008520.db2.gz CWWWHACKSNBBMU-UHFFFAOYSA-N 0 0 176.259 2.988 50 0 in-vitro AFAARN CCCCCC[C@@H]1OC(=O)C[C@@H]1C 5820603 343008757 /nfs/dbraw/zinc/00/87/57/343008757.db2.gz XNRLAEXLQFIKEY-UWVGGRQHSA-N 0 0 184.279 2.908 50 0 endogenous,in-man AFAARN CCCC[C@H](CC)C(=O)OCC 5822039 343008864 /nfs/dbraw/zinc/00/88/64/343008864.db2.gz YXAGIRHBJJLWHW-VIFPVBQESA-N 0 0 172.268 2.766 50 0 endogenous,in-man AFAARN CCCC[C@H]1OC(=O)C2=C1CCC=C2 5821904 343008878 /nfs/dbraw/zinc/00/88/78/343008878.db2.gz ZPIKVDODKLJKIN-LLVKDONJSA-N 0 0 192.258 2.749 50 0 biogenic,in-vitro AFAARN CCCCCC[C@@H](C)CO 5820407 343008900 /nfs/dbraw/zinc/00/89/00/343008900.db2.gz IGVGCQGTEINVOH-SECBINFHSA-N 0 0 144.258 2.585 50 0 in-vitro AFAARN CCCC[C@@H](CC)C(=O)OCC 5821721 343008917 /nfs/dbraw/zinc/00/89/17/343008917.db2.gz YXAGIRHBJJLWHW-SECBINFHSA-N 0 0 172.268 2.766 50 0 endogenous,in-man AFAARN CC(C)n1c(=S)[nH]c2cnccc21 5822612 343008923 /nfs/dbraw/zinc/00/89/23/343008923.db2.gz HGLZOSYEDKTHPA-UHFFFAOYSA-N 0 0 193.275 2.675 50 0 AFAARN CC(C)[C@@H](CC(N)=O)c1ccco1 5911877 343009540 /nfs/dbraw/zinc/00/95/40/343009540.db2.gz YXPVSPSHYQFDQR-MRVPVSSYSA-N 0 0 181.235 2.945 50 0 biogenic AFAARN CCC(CC)C(=O)NC1CCCCC1 5917399 343009555 /nfs/dbraw/zinc/00/95/55/343009555.db2.gz DTNGVTVVMAMENM-UHFFFAOYSA-N 0 0 197.322 2.872 50 0 AFAARN Cc1csc(-c2ccc(N)cc2)n1 5931499 343009958 /nfs/dbraw/zinc/00/99/58/343009958.db2.gz QODUPMKRVYQIRP-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1ccc(C2=NC(C)(C)CO2)cc1 5928726 343009986 /nfs/dbraw/zinc/00/99/86/343009986.db2.gz LBKROYGEIXIACO-UHFFFAOYSA-N 0 0 189.258 2.550 50 0 AFAARN CC[C@H](C)COC(=O)c1ccccc1 5924784 343010023 /nfs/dbraw/zinc/01/00/23/343010023.db2.gz PYZHESNNAPENLQ-JTQLQIEISA-N 0 0 192.258 2.890 50 0 AFAARN CC[C@H](C)c1ccc(O)c(C=O)c1 5954055 343010514 /nfs/dbraw/zinc/01/05/14/343010514.db2.gz KKECZRYVNIFRRC-QMMMGPOBSA-N 0 0 178.231 2.718 50 0 AFAARN CC1=Nc2ccc(N)cc2C1(C)C 5977572 343010640 /nfs/dbraw/zinc/01/06/40/343010640.db2.gz CPPYFOCHFCYAQQ-UHFFFAOYSA-N 0 0 174.247 2.652 50 0 AFAARN C[C@H](O)CCC1CCCCC1 6020484 343011213 /nfs/dbraw/zinc/01/12/13/343011213.db2.gz ZBLQQRZVKHLRBF-VIFPVBQESA-N 0 0 156.269 2.728 50 0 AFAARN C[C@H](O)c1ccc2c3c(cccc13)CC2 6030356 343011591 /nfs/dbraw/zinc/01/15/91/343011591.db2.gz JFIVWGWRMWJZHT-VIFPVBQESA-N 0 0 198.265 2.992 50 0 AFAARN CCCCC(=O)NCc1cccs1 6039703 343011941 /nfs/dbraw/zinc/01/19/41/343011941.db2.gz ATHBTGFMGQWPPM-UHFFFAOYSA-N 0 0 197.303 2.555 50 0 AFAARN Cc1cc(C)c(N=S=O)c(C)c1 6069700 343012209 /nfs/dbraw/zinc/01/22/09/343012209.db2.gz RSDYOGLAAIPHRC-UHFFFAOYSA-N 0 0 181.260 2.640 50 0 AFAARN Cc1ccc(OC(C)C)cc1 6070941 343012351 /nfs/dbraw/zinc/01/23/51/343012351.db2.gz ZHNNNPIVFOUVOO-UHFFFAOYSA-N 0 0 150.221 2.782 50 0 AFAARN Cc1nc2ccc(Cl)cc2o1 6072164 343012589 /nfs/dbraw/zinc/01/25/89/343012589.db2.gz LAZJZCLGDISMLM-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN CC(C)OC(=O)c1cccc(Cl)c1 6328062 343013593 /nfs/dbraw/zinc/01/35/93/343013593.db2.gz WDIWPDMGFDKALY-UHFFFAOYSA-N 0 0 198.649 2.905 50 0 AFAARN Cc1c(Cl)ccc2c1C(=O)CCO2 6470004 343014711 /nfs/dbraw/zinc/01/47/11/343014711.db2.gz NRTDHDVHEJDDGL-UHFFFAOYSA-N 0 0 196.633 2.614 50 0 AFAARN Cc1ccc([C@H](C)CCCO)cc1 6487790 343014772 /nfs/dbraw/zinc/01/47/72/343014772.db2.gz NQFXUPWOCFVZPE-LLVKDONJSA-N 0 0 178.275 2.871 50 0 AFAARN Cc1cc(C)c2ccc(=O)cc-2[nH]1 6556553 343014991 /nfs/dbraw/zinc/01/49/91/343014991.db2.gz BJMQFQNRVVIERR-UHFFFAOYSA-N 0 0 173.215 2.557 50 0 AFAARN Cc1cnc(Nc2ccccn2)s1 6614834 343015588 /nfs/dbraw/zinc/01/55/88/343015588.db2.gz AQCPEGWJJANDHC-UHFFFAOYSA-N 0 0 191.259 2.590 50 0 AFAARN Cc1[nH]c2c(C)ccc(C)c2c1C=O 6677775 343015884 /nfs/dbraw/zinc/01/58/84/343015884.db2.gz NLJAFZBFDOYDNK-UHFFFAOYSA-N 0 0 187.242 2.906 50 0 AFAARN Cc1cc(C)c2c(C=O)c(C)[nH]c2c1 6677776 343015960 /nfs/dbraw/zinc/01/59/60/343015960.db2.gz VMMHUDFDMIHNIQ-UHFFFAOYSA-N 0 0 187.242 2.906 50 0 AFAARN CC(C)Oc1ccc(N)cc1Cl 6678019 343016031 /nfs/dbraw/zinc/01/60/31/343016031.db2.gz YXBDJALKYPUAFT-UHFFFAOYSA-N 0 0 185.654 2.709 50 0 AFAARN CCn1c(C)c(C)c2cc(N)ccc21 6678367 343016053 /nfs/dbraw/zinc/01/60/53/343016053.db2.gz BYAURDDVLLDKOG-UHFFFAOYSA-N 0 0 188.274 2.860 50 0 in-vitro AFAARN C[C@H](NO)c1ccc2ccccc2c1 6744139 343016388 /nfs/dbraw/zinc/01/63/88/343016388.db2.gz FXXGFKZGWPEIDO-VIFPVBQESA-N 0 0 187.242 2.880 50 0 in-vitro AFAARN Cc1cc2[nH]c(=S)n(C)c2cc1C 8410155 343018270 /nfs/dbraw/zinc/01/82/70/343018270.db2.gz DNULZXZYKXNBKC-UHFFFAOYSA-N 0 0 192.287 2.853 50 0 AFAARN Cc1cc(C=O)c(O)c(C(C)(C)C)c1 8548850 343018569 /nfs/dbraw/zinc/01/85/69/343018569.db2.gz RJROKCYCTSJZEP-UHFFFAOYSA-N 0 0 192.258 2.811 50 0 AFAARN Cc1ccc2cc(C)n(C)c2c1 8414242 343018729 /nfs/dbraw/zinc/01/87/29/343018729.db2.gz YDGKKDDCAQKJNO-UHFFFAOYSA-N 0 0 159.232 2.795 50 0 AFAARN Cc1ccc2ncccc2c1 8580042 343019041 /nfs/dbraw/zinc/01/90/41/343019041.db2.gz LUYISICIYVKBTA-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 endogenous,in-man AFAARN Cc1cccc(-c2csc(N)n2)c1 8602629 343019097 /nfs/dbraw/zinc/01/90/97/343019097.db2.gz RIUUKEZVLWNMFF-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN CC[C@@H]1C[C@H](c2ccncc2)CCO1 8701017 343019885 /nfs/dbraw/zinc/01/98/85/343019885.db2.gz XFKNUDOLYQZEJN-VXGBXAGGSA-N 0 0 191.274 2.754 50 0 AFAARN CC[C@H]1C[C@H](c2ccncc2)CCO1 8701018 343019887 /nfs/dbraw/zinc/01/98/87/343019887.db2.gz XFKNUDOLYQZEJN-NEPJUHHUSA-N 0 0 191.274 2.754 50 0 AFAARN Cc1cc(C2CCOCC2)cc(C)n1 8701008 343020004 /nfs/dbraw/zinc/02/00/04/343020004.db2.gz RPAIBBVQYAJERF-UHFFFAOYSA-N 0 0 191.274 2.592 50 0 AFAARN CC[C@@H]1C[C@@H](c2ccncc2)CCO1 8701019 343020015 /nfs/dbraw/zinc/02/00/15/343020015.db2.gz XFKNUDOLYQZEJN-NWDGAFQWSA-N 0 0 191.274 2.754 50 0 AFAARN CC(C)[C@@H](C)c1ccncc1 8701065 343020046 /nfs/dbraw/zinc/02/00/46/343020046.db2.gz VFYCEFUVIBPANU-SECBINFHSA-N 0 0 149.237 2.841 50 0 AFAARN CC[C@H]1C[C@@H](c2ccncc2)CCO1 8701020 343020071 /nfs/dbraw/zinc/02/00/71/343020071.db2.gz XFKNUDOLYQZEJN-RYUDHWBXSA-N 0 0 191.274 2.754 50 0 AFAARN Cc1ccc(Cn2cccc2C=O)cc1 8728246 343020289 /nfs/dbraw/zinc/02/02/89/343020289.db2.gz URTDYQRWUDSGPQ-UHFFFAOYSA-N 0 0 199.253 2.657 50 0 AFAARN CCC(CC)Oc1ccccc1N 8702414 343020340 /nfs/dbraw/zinc/02/03/40/343020340.db2.gz HOVIGOFLFFJROL-UHFFFAOYSA-N 0 0 179.263 2.836 50 0 AFAARN CC[C@H](C)Oc1ccc(C)cc1N 8702567 343020369 /nfs/dbraw/zinc/02/03/69/343020369.db2.gz INFPQODUDMQSIF-VIFPVBQESA-N 0 0 179.263 2.755 50 0 AFAARN CCCCOc1ccc(C)cc1N 8702565 343020501 /nfs/dbraw/zinc/02/05/01/343020501.db2.gz UVKKQBFWRDKJRJ-UHFFFAOYSA-N 0 0 179.263 2.756 50 0 in-vitro AFAARN CCCCc1nc(C)cc(Cl)n1 8731073 343020549 /nfs/dbraw/zinc/02/05/49/343020549.db2.gz ZABXIGOEVXQQTD-UHFFFAOYSA-N 0 0 184.670 2.781 50 0 in-vitro AFAARN CC(C)Oc1ccc(Cl)cc1N 8730349 343020784 /nfs/dbraw/zinc/02/07/84/343020784.db2.gz OGKCLQAJNTXVQO-UHFFFAOYSA-N 0 0 185.654 2.709 50 0 in-vitro AFAARN CCCCc1nc2c(N)cccc2o1 8730197 343020792 /nfs/dbraw/zinc/02/07/92/343020792.db2.gz PKVTUWRAAMTHQM-UHFFFAOYSA-N 0 0 190.246 2.753 50 0 AFAARN CC(C)Oc1c(N)cccc1Cl 8730283 343020795 /nfs/dbraw/zinc/02/07/95/343020795.db2.gz HNQIVPPPVHBJIE-UHFFFAOYSA-N 0 0 185.654 2.709 50 0 in-vitro AFAARN Cc1cc2c(cc1Cl)C(=O)CCO2 8737710 343020803 /nfs/dbraw/zinc/02/08/03/343020803.db2.gz ABNQLTZOCRGBPC-UHFFFAOYSA-N 0 0 196.633 2.614 50 0 in-vitro AFAARN CCn1cc(C(C)=O)c2ccccc21 9239741 343021181 /nfs/dbraw/zinc/02/11/81/343021181.db2.gz NLPARJNLWJDXMB-UHFFFAOYSA-N 0 0 187.242 2.864 50 0 in-vitro AFAARN Cc1cccc(NC(=O)NC(C)C)c1 9254082 343021656 /nfs/dbraw/zinc/02/16/56/343021656.db2.gz ONPVNVIYALFINR-UHFFFAOYSA-N 0 0 192.262 2.525 50 0 AFAARN Cc1ccc(C=O)n1-c1ccccc1 9261649 343021697 /nfs/dbraw/zinc/02/16/97/343021697.db2.gz OPRSPHNNWFIJON-UHFFFAOYSA-N 0 0 185.226 2.598 50 0 AFAARN CCC(=O)Nc1ccccc1SC 10779072 343022465 /nfs/dbraw/zinc/02/24/65/343022465.db2.gz IAJDGEDYNPYGGV-UHFFFAOYSA-N 0 0 195.287 2.757 50 0 AFAARN Cc1ccc2c(c1)[C@H](O)CC(C)(C)O2 11568103 343022506 /nfs/dbraw/zinc/02/25/06/343022506.db2.gz FGOPTVWWFRWXTK-SNVBAGLBSA-N 0 0 192.258 2.590 50 0 AFAARN Cc1ccc2nc(C)ccc2c1 11535689 343022534 /nfs/dbraw/zinc/02/25/34/343022534.db2.gz JJPSZKIOGBRMHK-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 biogenic,in-vitro AFAARN Cc1ccc2c(c1)[C@@H](O)CC(C)(C)O2 11568104 343022536 /nfs/dbraw/zinc/02/25/36/343022536.db2.gz FGOPTVWWFRWXTK-JTQLQIEISA-N 0 0 192.258 2.590 50 0 AFAARN Cc1ccc2ccc(C)nc2c1 11535760 343022560 /nfs/dbraw/zinc/02/25/60/343022560.db2.gz QXKPLNCZSFACPU-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 AFAARN Cc1ccc(C)c2c1C[C@H](C)CN2 11633175 343023349 /nfs/dbraw/zinc/02/33/49/343023349.db2.gz PVZZXSJWMBPIFV-QMMMGPOBSA-N 0 0 175.275 2.908 50 0 AFAARN CCC(=O)c1ccc(OC)c(C)c1 11631524 343023380 /nfs/dbraw/zinc/02/33/80/343023380.db2.gz BTDAUZLVABMUJM-UHFFFAOYSA-N 0 0 178.231 2.596 50 0 in-vitro AFAARN Cc1cc2c(cc1C)NC[C@H](C)C2 11633178 343023956 /nfs/dbraw/zinc/02/39/56/343023956.db2.gz PSWZPBYOZIVARA-MRVPVSSYSA-N 0 0 175.275 2.908 50 0 AFAARN CC[C@H]1CNc2ccc(OC)cc2C1 11633248 343024030 /nfs/dbraw/zinc/02/40/30/343024030.db2.gz JHVGCAOUYAULBS-SECBINFHSA-N 0 0 191.274 2.689 50 0 AFAARN CC[C@@H]1CNc2ccc(OC)cc2C1 11633247 343024120 /nfs/dbraw/zinc/02/41/20/343024120.db2.gz JHVGCAOUYAULBS-VIFPVBQESA-N 0 0 191.274 2.689 50 0 AFAARN Cc1cccc2cc3c(nc12)NCC3 11847796 343025444 /nfs/dbraw/zinc/02/54/44/343025444.db2.gz NRXUYNJCUGNHPJ-UHFFFAOYSA-N 0 0 184.242 2.511 50 0 AFAARN Cc1ccc2cc3c(nc2c1)NCC3 11847795 343025531 /nfs/dbraw/zinc/02/55/31/343025531.db2.gz KJLRTXCECCTMQF-UHFFFAOYSA-N 0 0 184.242 2.511 50 0 AFAARN Cc1ccc2nc3c(cc2c1)CCN3 11847794 343025535 /nfs/dbraw/zinc/02/55/35/343025535.db2.gz AKLLTTRPEYPRRL-UHFFFAOYSA-N 0 0 184.242 2.511 50 0 AFAARN Cc1cc(Nc2ccccc2)ncn1 11902752 343026553 /nfs/dbraw/zinc/02/65/53/343026553.db2.gz LFAPLZCIFBMIAR-UHFFFAOYSA-N 0 0 185.230 2.529 50 0 AFAARN CCc1nc2cccc(C(C)=O)c2o1 12336423 343028103 /nfs/dbraw/zinc/02/81/03/343028103.db2.gz IBFPEMOLCCKSKX-UHFFFAOYSA-N 0 0 189.214 2.593 50 0 in-vitro AFAARN Cc1cc(Cl)nc2c1CCC2 12336294 343028151 /nfs/dbraw/zinc/02/81/51/343028151.db2.gz JOJFZYVLQKMUQD-UHFFFAOYSA-N 0 0 167.639 2.532 50 0 AFAARN Cc1cc(NC2CCCCC2)ncn1 12016436 343028256 /nfs/dbraw/zinc/02/82/56/343028256.db2.gz SZCKNQAQIXPDOG-UHFFFAOYSA-N 0 0 191.278 2.530 50 0 AFAARN CC(C)c1ccc(/C=C/CO)cc1 12336375 343028400 /nfs/dbraw/zinc/02/84/00/343028400.db2.gz BEGXKHKITNIPEP-ONEGZZNKSA-N 0 0 176.259 2.816 50 0 AFAARN CN(C(=O)C(C)(C)C)c1ccccc1 11991302 343028424 /nfs/dbraw/zinc/02/84/24/343028424.db2.gz WWUNOBFEEYKPRT-UHFFFAOYSA-N 0 0 191.274 2.696 50 0 AFAARN C[C@@]12CC3CC(O)(C1)C[C@](C)(C3)C2 12341787 343028680 /nfs/dbraw/zinc/02/86/80/343028680.db2.gz LBWCITVBZLTEKW-WSVSKBAQSA-N 0 0 180.291 2.728 50 0 in-vitro AFAARN CCc1cccc(C(C)C)n1 12358899 343028763 /nfs/dbraw/zinc/02/87/63/343028763.db2.gz FBJCTMMJWADBLG-UHFFFAOYSA-N 0 0 149.237 2.767 50 0 AFAARN Cc1nc(-c2ccccc2O)cs1 12359633 343029158 /nfs/dbraw/zinc/02/91/58/343029158.db2.gz LYLPLPWQCLBGHW-UHFFFAOYSA-N 0 0 191.255 2.824 50 0 in-vitro AFAARN Cc1cc(Cl)c(C)cc1N 12359135 343029204 /nfs/dbraw/zinc/02/92/04/343029204.db2.gz POEANWWEPFQEEF-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 in-vitro AFAARN CCC(=O)C1CCCCC1 12358900 343029417 /nfs/dbraw/zinc/02/94/17/343029417.db2.gz AMHOPTNGSNYSBL-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN CC(C)Sc1ccccc1N 12382830 343029570 /nfs/dbraw/zinc/02/95/70/343029570.db2.gz BZPPEJDGWPFYAL-UHFFFAOYSA-N 0 0 167.277 2.769 50 0 in-vitro AFAARN Cc1nc(-c2ccccc2N)cs1 12370834 343029661 /nfs/dbraw/zinc/02/96/61/343029661.db2.gz AJFBHXXQTQAILP-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN C[C@@]12CC3CC(CO)(C1)C[C@](C)(C3)C2 12402581 343030494 /nfs/dbraw/zinc/03/04/94/343030494.db2.gz RVWLWJAOIBEWAV-UNTZMWQOSA-N 0 0 194.318 2.975 50 0 AFAARN CCCC[C@H](CC)[C@@H]1OC[C@@H](C)O1 12436976 343031380 /nfs/dbraw/zinc/03/13/80/343031380.db2.gz LCLAMHROTUWUDE-OUAUKWLOSA-N 0 0 186.295 2.964 50 0 AFAARN Cc1cc(N)c2cccc(Cl)c2n1 12445685 343031413 /nfs/dbraw/zinc/03/14/13/343031413.db2.gz AUOKCARPGGOSDI-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 in-vitro AFAARN Cc1c[nH]nc1-c1ccc(F)cc1 12444889 343031447 /nfs/dbraw/zinc/03/14/47/343031447.db2.gz DSDCWXOENGTWKJ-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN Cc1ccc2c(c1)CCC(=O)S2 12462584 343031453 /nfs/dbraw/zinc/03/14/53/343031453.db2.gz YLCDRVHCVJDESI-UHFFFAOYSA-N 0 0 178.256 2.560 50 0 AFAARN CC(C)Oc1ccc([C@@H](C)O)cc1 12506462 343031756 /nfs/dbraw/zinc/03/17/56/343031756.db2.gz OXCJDAQAKNOBAD-SECBINFHSA-N 0 0 180.247 2.527 50 0 AFAARN CC[C@@]1(C)CC(=O)c2ccccc2O1 12649833 343031798 /nfs/dbraw/zinc/03/17/98/343031798.db2.gz AHDRYPLIXFKNSA-LBPRGKRZSA-N 0 0 190.242 2.821 50 0 in-vitro AFAARN CCC(CC)c1ccncc1 12558394 343031910 /nfs/dbraw/zinc/03/19/10/343031910.db2.gz YHXYCIZBTSECRP-UHFFFAOYSA-N 0 0 149.237 2.985 50 0 AFAARN Cc1cc(Cl)nc2[nH]ccc12 12649337 343032019 /nfs/dbraw/zinc/03/20/19/343032019.db2.gz BESFXGAXPPSDAD-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1cc(C(=O)NC(C)C)sc1C 12906913 343032304 /nfs/dbraw/zinc/03/23/04/343032304.db2.gz BREZIXCIFHGALX-UHFFFAOYSA-N 0 0 197.303 2.503 50 0 AFAARN CCC(=O)Nc1ccc(SC)cc1 12945600 343032321 /nfs/dbraw/zinc/03/23/21/343032321.db2.gz LOUJHHNEXDURNQ-UHFFFAOYSA-N 0 0 195.287 2.757 50 0 AFAARN Cc1cc(F)ccc1NC(=O)C(C)C 12874400 343032341 /nfs/dbraw/zinc/03/23/41/343032341.db2.gz NYLRVLSBDNBZSC-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 AFAARN CC[C@H](C)NC(=O)c1ccc(C)s1 12884442 343032346 /nfs/dbraw/zinc/03/23/46/343032346.db2.gz WIIJLMLJCXJJLV-ZETCQYMHSA-N 0 0 197.303 2.585 50 0 AFAARN Cc1cccc(NC(=O)[C@H]2C[C@H]2C)c1 12975037 343032951 /nfs/dbraw/zinc/03/29/51/343032951.db2.gz WLECWMQAPUXNHU-KOLCDFICSA-N 0 0 189.258 2.590 50 0 AFAARN Cc1ccccc1-n1cc[nH]c1=S 13135523 343032984 /nfs/dbraw/zinc/03/29/84/343032984.db2.gz OCZKBYRAKWKTEU-UHFFFAOYSA-N 0 0 190.271 2.843 50 0 in-vitro AFAARN Cc1ccccc1NC(=O)[C@@H]1C[C@H]1C 12975043 343032986 /nfs/dbraw/zinc/03/29/86/343032986.db2.gz IUFIVEDWSLNOHX-NXEZZACHSA-N 0 0 189.258 2.590 50 0 AFAARN Cc1ccccc1NC(=O)[C@H]1C[C@H]1C 12975041 343032995 /nfs/dbraw/zinc/03/29/95/343032995.db2.gz IUFIVEDWSLNOHX-ZJUUUORDSA-N 0 0 189.258 2.590 50 0 AFAARN Cc1ccccc1NC(=O)[C@@H]1C[C@@H]1C 12975044 343033017 /nfs/dbraw/zinc/03/30/17/343033017.db2.gz IUFIVEDWSLNOHX-VHSXEESVSA-N 0 0 189.258 2.590 50 0 AFAARN Cc1ccccc1NC(=O)[C@H]1C[C@@H]1C 12975042 343033088 /nfs/dbraw/zinc/03/30/88/343033088.db2.gz IUFIVEDWSLNOHX-UWVGGRQHSA-N 0 0 189.258 2.590 50 0 AFAARN Cc1cccc(OCc2ccccc2)n1 13162933 343033091 /nfs/dbraw/zinc/03/30/91/343033091.db2.gz RQWZQWXVNZBQFF-UHFFFAOYSA-N 0 0 199.253 2.969 50 0 AFAARN O=C(Nc1cccc(F)c1)C1CCC1 12976307 343033156 /nfs/dbraw/zinc/03/31/56/343033156.db2.gz HTGRWERZFXHPTI-UHFFFAOYSA-N 0 0 193.221 2.564 50 0 AFAARN Cc1cccc(NC(=O)[C@@H]2C[C@H]2C)c1 12975039 343033161 /nfs/dbraw/zinc/03/31/61/343033161.db2.gz WLECWMQAPUXNHU-MWLCHTKSSA-N 0 0 189.258 2.590 50 0 AFAARN Cc1cccc(NC(=O)[C@@H]2C[C@@H]2C)c1 12975040 343033215 /nfs/dbraw/zinc/03/32/15/343033215.db2.gz WLECWMQAPUXNHU-GXSJLCMTSA-N 0 0 189.258 2.590 50 0 AFAARN Cc1cc(C)c2ncccc2c1 13208828 343033421 /nfs/dbraw/zinc/03/34/21/343033421.db2.gz RLZSSWLXBLSQKI-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 in-vitro AFAARN Cc1cc(-c2ccnc(C)c2)ccn1 13208833 343033452 /nfs/dbraw/zinc/03/34/52/343033452.db2.gz WSTOEGIEWBZMLU-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 AFAARN OCc1ccccc1Nc1ccccc1 13346830 343034176 /nfs/dbraw/zinc/03/41/76/343034176.db2.gz ULYQVUSFLDDMAB-UHFFFAOYSA-N 0 0 199.253 2.923 50 0 AFAARN Cc1nc(C(C)C)cs1 13437566 343034582 /nfs/dbraw/zinc/03/45/82/343034582.db2.gz SRTOJEUVLKLAGK-UHFFFAOYSA-N 0 0 141.239 2.575 50 0 endogenous,in-man AFAARN C[N@@H+]1CCC[C@H]1c1ccc(Cl)nc1 13444106 343034615 /nfs/dbraw/zinc/03/46/15/343034615.db2.gz SVVOLGNZRGLPIU-VIFPVBQESA-N 0 0 196.681 2.502 50 0 in-vitro AFAARN Cc1cc(N)c(O)c(C(C)(C)C)c1 13517682 343035707 /nfs/dbraw/zinc/03/57/07/343035707.db2.gz QUFHKFVBPSAABK-UHFFFAOYSA-N 0 0 179.263 2.580 50 0 AFAARN CC(C)Cc1ccc(C=O)s1 13533859 343035826 /nfs/dbraw/zinc/03/58/26/343035826.db2.gz WWHUUTRXFJQXOB-UHFFFAOYSA-N 0 0 168.261 2.759 50 0 in-vitro AFAARN CN(C)c1ccc2cc(C=O)ccc2c1 13547929 343036193 /nfs/dbraw/zinc/03/61/93/343036193.db2.gz IVFSOOIWIYPDLX-UHFFFAOYSA-N 0 0 199.253 2.718 50 0 in-vitro AFAARN Cc1cc(C)c(NC(N)=S)c(C)c1 13658992 343036764 /nfs/dbraw/zinc/03/67/64/343036764.db2.gz LBUGQLLKHAHCJJ-UHFFFAOYSA-N 0 0 194.303 2.888 50 0 in-vitro AFAARN CCCCn1c(C)c(C)[nH]c1=S 14093432 343038404 /nfs/dbraw/zinc/03/84/04/343038404.db2.gz AWSAKJFXJHSTQQ-UHFFFAOYSA-N 0 0 184.308 2.963 50 0 AFAARN CC/C=C\CCOC(=O)C(C)C 14438705 343038787 /nfs/dbraw/zinc/03/87/87/343038787.db2.gz OSMAJVWUIUORGC-WAYWQWQTSA-N 0 0 170.252 2.542 50 0 endogenous,in-man AFAARN Cc1c(Cl)cnc2[nH]ccc12 14401183 343038892 /nfs/dbraw/zinc/03/88/92/343038892.db2.gz HTSRFLOVLPPPON-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1cccc(OC(C)C)c1 14592877 343039473 /nfs/dbraw/zinc/03/94/73/343039473.db2.gz HZLKLSRFTPNXMY-UHFFFAOYSA-N 0 0 150.221 2.782 50 0 AFAARN CCCCCC[C@H](C)OC 14616804 343039520 /nfs/dbraw/zinc/03/95/20/343039520.db2.gz DILJBLUOUOALOF-VIFPVBQESA-N 0 0 144.258 2.992 50 0 AFAARN CC/C=C\CCCCOC(C)=O 14616890 343039550 /nfs/dbraw/zinc/03/95/50/343039550.db2.gz NBYQSRDPBAVRDT-PLNGDYQASA-N 0 0 170.252 2.686 50 0 endogenous,in-man AFAARN CCC(=O)c1ccc(F)c(F)c1F 14611405 343039560 /nfs/dbraw/zinc/03/95/60/343039560.db2.gz GLBLUARYAWYFHF-UHFFFAOYSA-N 0 0 188.148 2.697 50 0 AFAARN CCCCOc1ccc(N)cc1C 14630464 343039758 /nfs/dbraw/zinc/03/97/58/343039758.db2.gz JVWJLCVWFDMNCA-UHFFFAOYSA-N 0 0 179.263 2.756 50 0 AFAARN CCCCOc1ccc(F)cc1N 14629846 343039815 /nfs/dbraw/zinc/03/98/15/343039815.db2.gz LZIOMLMQUYWNAA-UHFFFAOYSA-N 0 0 183.226 2.587 50 0 AFAARN CC1=C(CO)CCC(C)(C)C1 14822347 343040152 /nfs/dbraw/zinc/04/01/52/343040152.db2.gz BIZXZBCIHICFGV-UHFFFAOYSA-N 0 0 154.253 2.505 50 0 in-vitro AFAARN Cc1cc(Cl)c2c[nH]nc2c1 14984692 343040534 /nfs/dbraw/zinc/04/05/34/343040534.db2.gz UTHDVLOCAYLOSJ-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN Cc1cc(F)c2cc[nH]c2c1 14984708 343041037 /nfs/dbraw/zinc/04/10/37/343041037.db2.gz NKHBDLUXWLINSD-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN Cc1coc(-c2ccccc2)n1 14989001 343041047 /nfs/dbraw/zinc/04/10/47/343041047.db2.gz KIDJISUVJMVGAN-UHFFFAOYSA-N 0 0 159.188 2.650 50 0 AFAARN Cc1cc2[nH]ccc2cc1F 14985751 343041075 /nfs/dbraw/zinc/04/10/75/343041075.db2.gz FKAVXDSGDUVHBT-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN Cc1ccc(C)c2[nH]ccc12 14985843 343041131 /nfs/dbraw/zinc/04/11/31/343041131.db2.gz CWEVPNVDMCDPMJ-UHFFFAOYSA-N 0 0 145.205 2.785 50 0 in-vitro AFAARN CCCCCNc1cncc(Cl)n1 15021359 343041409 /nfs/dbraw/zinc/04/14/09/343041409.db2.gz JUQJZRNQHXLKHI-UHFFFAOYSA-N 0 0 199.685 2.732 50 0 in-vitro AFAARN CCCCCNc1cc(Cl)ncn1 15021176 343041503 /nfs/dbraw/zinc/04/15/03/343041503.db2.gz RAURQKJGNFOGEM-UHFFFAOYSA-N 0 0 199.685 2.732 50 0 AFAARN CCCCCNc1ccc(Cl)nn1 15021178 343041546 /nfs/dbraw/zinc/04/15/46/343041546.db2.gz DOFGMCLSYOTWFX-UHFFFAOYSA-N 0 0 199.685 2.732 50 0 in-vitro AFAARN Cc1ccc([C@@H]2CCC[C@@H]2O)cc1 15440759 343041738 /nfs/dbraw/zinc/04/17/38/343041738.db2.gz NCTLUXMEQFNRRT-RYUDHWBXSA-N 0 0 176.259 2.623 50 0 in-vitro AFAARN CCc1ccccc1[C@@H]1CCC[C@H]1O 15440831 343041740 /nfs/dbraw/zinc/04/17/40/343041740.db2.gz HPMFTPFDSMPWNL-QWHCGFSZSA-N 0 0 190.286 2.877 50 0 AFAARN Cc1ccc([C@H]2CCC[C@@H]2O)cc1 15440761 343041810 /nfs/dbraw/zinc/04/18/10/343041810.db2.gz NCTLUXMEQFNRRT-NEPJUHHUSA-N 0 0 176.259 2.623 50 0 in-vitro AFAARN Cc1ccc([C@@H]2CCC[C@H]2O)cc1 15440762 343041825 /nfs/dbraw/zinc/04/18/25/343041825.db2.gz NCTLUXMEQFNRRT-NWDGAFQWSA-N 0 0 176.259 2.623 50 0 in-vitro AFAARN CCc1ccc([C@@H]2CCC[C@H]2O)cc1 15440839 343041916 /nfs/dbraw/zinc/04/19/16/343041916.db2.gz BIGRPCKFRKQVLO-QWHCGFSZSA-N 0 0 190.286 2.877 50 0 AFAARN Cc1ccc([C@H]2CCC[C@H]2O)cc1 15440764 343041920 /nfs/dbraw/zinc/04/19/20/343041920.db2.gz NCTLUXMEQFNRRT-VXGBXAGGSA-N 0 0 176.259 2.623 50 0 in-vitro AFAARN Cc1ccc(C(=O)C(F)(F)F)s1 15442251 343042090 /nfs/dbraw/zinc/04/20/90/343042090.db2.gz QJVZFJXCNHKJBW-UHFFFAOYSA-N 0 0 194.177 2.802 50 0 AFAARN C[C@H](O)c1ccc(Cl)c(F)c1 15442468 343042205 /nfs/dbraw/zinc/04/22/05/343042205.db2.gz CFEKSJQGYVLAET-YFKPBYRVSA-N 0 0 174.602 2.532 50 0 AFAARN Cc1cc2ccc(F)cc2[nH]1 15443366 343042241 /nfs/dbraw/zinc/04/22/41/343042241.db2.gz DQDVUUGKFGUZCF-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN C[C@H](O)c1ccc(Cl)cc1F 15442487 343042329 /nfs/dbraw/zinc/04/23/29/343042329.db2.gz SFYMSCDTIQQNLH-YFKPBYRVSA-N 0 0 174.602 2.532 50 0 AFAARN C[C@H](O)c1cc2ccccc2s1 15780860 343042470 /nfs/dbraw/zinc/04/24/70/343042470.db2.gz UEPZZRRTVYYLEX-ZETCQYMHSA-N 0 0 178.256 2.955 50 0 AFAARN CC(C)[C@@H](C)c1ccccn1 15781933 343042506 /nfs/dbraw/zinc/04/25/06/343042506.db2.gz KPFHKZSPESVTDJ-SECBINFHSA-N 0 0 149.237 2.841 50 0 AFAARN CC(C)Sc1ccc(Cl)nn1 15829622 343042560 /nfs/dbraw/zinc/04/25/60/343042560.db2.gz BMIOHDPZNFMJEH-UHFFFAOYSA-N 0 0 188.683 2.631 50 0 in-vitro AFAARN CC(C)[C@H](C)c1ccccn1 15781935 343042588 /nfs/dbraw/zinc/04/25/88/343042588.db2.gz KPFHKZSPESVTDJ-VIFPVBQESA-N 0 0 149.237 2.841 50 0 AFAARN CCCCCC(=O)c1ccccn1 15782345 343042644 /nfs/dbraw/zinc/04/26/44/343042644.db2.gz ZGKVJWNKQCIUSP-UHFFFAOYSA-N 0 0 177.247 2.845 50 0 AFAARN Cc1ccc(-c2n[nH]c3c2CCC3)cc1 15986869 343043164 /nfs/dbraw/zinc/04/31/64/343043164.db2.gz CSWMBSMCEJRGTC-UHFFFAOYSA-N 0 0 198.269 2.874 50 0 AFAARN Cc1ccc(F)cc1N1CCCC1 16159050 343043715 /nfs/dbraw/zinc/04/37/15/343043715.db2.gz GOOZUHYJYYEFLB-UHFFFAOYSA-N 0 0 179.238 2.734 50 0 AFAARN Cc1ccc2cnccc2c1 16125159 343043772 /nfs/dbraw/zinc/04/37/72/343043772.db2.gz PPEJLOXOMBAXES-UHFFFAOYSA-N 0 0 143.189 2.543 50 0 in-vitro AFAARN Cc1cccc(Nc2cccc(C)n2)n1 16697029 343044161 /nfs/dbraw/zinc/04/41/61/343044161.db2.gz TXCRGQRREQQMIS-UHFFFAOYSA-N 0 0 199.257 2.837 50 0 in-vitro AFAARN Cc1cc(Cl)cc(Cl)n1 16697709 343044531 /nfs/dbraw/zinc/04/45/31/343044531.db2.gz WUGTXQVNSRFDNV-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vivo AFAARN Cc1cc(C)c2cccc(O)c2n1 16697846 343044588 /nfs/dbraw/zinc/04/45/88/343044588.db2.gz UXFZNPGAWHMSRK-UHFFFAOYSA-N 0 0 173.215 2.557 50 0 AFAARN Cc1ccc2oc(=O)cc(Cl)c2c1 16752457 343044652 /nfs/dbraw/zinc/04/46/52/343044652.db2.gz GTUCZSVDWDNQHV-UHFFFAOYSA-N 0 0 194.617 2.755 50 0 AFAARN Cc1[nH]nc(-c2ccccc2)c1N=O 16887830 343044779 /nfs/dbraw/zinc/04/47/79/343044779.db2.gz SCFXUSWFEOCSAZ-UHFFFAOYSA-N 0 0 187.202 2.783 50 0 AFAARN CCCCCCc1n[nH]c(=S)n1C 16957886 343045052 /nfs/dbraw/zinc/04/50/52/343045052.db2.gz AUFAWIILZVUJLW-UHFFFAOYSA-N 0 0 199.323 2.600 50 0 AFAARN Cc1ccccc1-c1ccc(N)nc1 16946524 343045123 /nfs/dbraw/zinc/04/51/23/343045123.db2.gz BNGWKXUIDHFROZ-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN Cc1c(Cl)ccc2cc(C=O)[nH]c12 16941643 343045191 /nfs/dbraw/zinc/04/51/91/343045191.db2.gz GVYXEDLXHCERMZ-UHFFFAOYSA-N 0 0 193.633 2.942 50 0 in-vitro AFAARN Cc1cc2[nH]cnc2cc1Cl 17047359 343045995 /nfs/dbraw/zinc/04/59/95/343045995.db2.gz CMRKDXGOFRFBFT-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN C[C@H]1CCc2ccc(F)cc2C1=O 17312934 343046430 /nfs/dbraw/zinc/04/64/30/343046430.db2.gz BLVCCKNVRDAYLW-ZETCQYMHSA-N 0 0 178.206 2.591 50 0 AFAARN Cc1nc2ccccc2[nH]c1=S 17744195 343047293 /nfs/dbraw/zinc/04/72/93/343047293.db2.gz KLCBAOCZHIDYGB-UHFFFAOYSA-N 0 0 176.244 2.601 50 0 in-vitro AFAARN Cc1cc(O)c2ccccc2c1O 18120050 343047999 /nfs/dbraw/zinc/04/79/99/343047999.db2.gz ZJTLZYDQJHKRMQ-UHFFFAOYSA-N 0 0 174.199 2.559 50 0 in-man AFAARN CCCC(=O)Nc1cc(F)ccc1F 19075227 343049133 /nfs/dbraw/zinc/04/91/33/343049133.db2.gz AIGKDCKPAMTFOV-UHFFFAOYSA-N 0 0 199.200 2.703 50 0 AFAARN Cc1[nH]c2c(C=O)cccc2c1C 19088100 343049163 /nfs/dbraw/zinc/04/91/63/343049163.db2.gz MGWPJWMJIUZCAW-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 in-vitro AFAARN Cc1c(C=O)[nH]c2ccc(Cl)cc12 19088940 343049651 /nfs/dbraw/zinc/04/96/51/343049651.db2.gz RXJKYRQUSPNHCJ-UHFFFAOYSA-N 0 0 193.633 2.942 50 0 in-vitro AFAARN Cc1c(C=O)[nH]c2c(Cl)cccc12 19088942 343049847 /nfs/dbraw/zinc/04/98/47/343049847.db2.gz FLYFADJEUDJOJU-UHFFFAOYSA-N 0 0 193.633 2.942 50 0 in-vitro AFAARN Cc1ccc2oc(Cl)nc2c1 19090711 343050192 /nfs/dbraw/zinc/05/01/92/343050192.db2.gz AVJUFHRBOJNDFG-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN Cc1ncc(C(C)C)c(Cl)n1 19091758 343050692 /nfs/dbraw/zinc/05/06/92/343050692.db2.gz AYJVOUWHWPMKEB-UHFFFAOYSA-N 0 0 170.643 2.562 50 0 in-vitro AFAARN CC[C@H](C)Oc1cccc(C=O)c1 19094233 343051500 /nfs/dbraw/zinc/05/15/00/343051500.db2.gz VDZAJWUUHHMPCY-VIFPVBQESA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CCCCN(C)c1ccccc1N 19279608 343052946 /nfs/dbraw/zinc/05/29/46/343052946.db2.gz UCIBWFNCOHMDMC-UHFFFAOYSA-N 0 0 178.279 2.505 50 0 AFAARN CC(C)c1nc2cc(N)ccc2o1 19440094 343055682 /nfs/dbraw/zinc/05/56/82/343055682.db2.gz WFRDNWDYUJHLHA-UHFFFAOYSA-N 0 0 176.219 2.533 50 0 in-vitro AFAARN CCC(=O)c1ccc(CC)s1 19507387 343056765 /nfs/dbraw/zinc/05/67/65/343056765.db2.gz IEOBQCWBYSLFPX-UHFFFAOYSA-N 0 0 168.261 2.903 50 0 AFAARN Cc1csc(-c2ccccn2)n1 19620728 343057560 /nfs/dbraw/zinc/05/75/60/343057560.db2.gz GYEWUNYAQBBSPU-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 AFAARN CC(C)n1cnc(Cl)c1Cl 19702719 343058489 /nfs/dbraw/zinc/05/84/89/343058489.db2.gz BXFALMVGIGSSMP-UHFFFAOYSA-N 0 0 179.050 2.771 50 0 AFAARN Cc1ccc(CCCCO)cc1C 19728707 343058841 /nfs/dbraw/zinc/05/88/41/343058841.db2.gz SFPUQJPEAZISOG-UHFFFAOYSA-N 0 0 178.275 2.618 50 0 in-vitro AFAARN CC[C@@H]1CNc2cc(Cl)ccc2O1 19769968 343059847 /nfs/dbraw/zinc/05/98/47/343059847.db2.gz QHMWWRCUIVCEAV-MRVPVSSYSA-N 0 0 197.665 2.923 50 0 AFAARN CC[C@H](C)Nc1cccc(OC)c1 19772164 343059979 /nfs/dbraw/zinc/05/99/79/343059979.db2.gz KKZIEMDVGFASBI-VIFPVBQESA-N 0 0 179.263 2.906 50 0 AFAARN CC[C@H](C)Nc1ccccc1OC 19772175 343060051 /nfs/dbraw/zinc/06/00/51/343060051.db2.gz IRVVMONEHZRXFI-VIFPVBQESA-N 0 0 179.263 2.906 50 0 AFAARN CC[C@H]1CNc2cc(C)ccc2O1 19769961 343060068 /nfs/dbraw/zinc/06/00/68/343060068.db2.gz PDPZENUKJADJEN-VIFPVBQESA-N 0 0 177.247 2.578 50 0 AFAARN CC(C)Nc1ccccc1F 19772279 343060341 /nfs/dbraw/zinc/06/03/41/343060341.db2.gz WLWGNHRGJQRJIF-UHFFFAOYSA-N 0 0 153.200 2.646 50 0 AFAARN Cc1ccc(CNc2ccccn2)o1 19772593 343060445 /nfs/dbraw/zinc/06/04/45/343060445.db2.gz MFPJKUONIRPUFH-UHFFFAOYSA-N 0 0 188.230 2.595 50 0 AFAARN CCc1sc(=S)[nH]c1C 19800952 343060781 /nfs/dbraw/zinc/06/07/81/343060781.db2.gz MSELWNLOOYKCBN-UHFFFAOYSA-N 0 0 159.279 2.677 50 0 AFAARN CC(C)(C)Sc1ccc(N)nc1 19869659 343062597 /nfs/dbraw/zinc/06/25/97/343062597.db2.gz GPNDJOUZGOEGEI-UHFFFAOYSA-N 0 0 182.292 2.554 50 0 AFAARN CCCCN(C)c1ccc(F)cc1N 19868622 343062641 /nfs/dbraw/zinc/06/26/41/343062641.db2.gz KHINOQNYWFBCQK-UHFFFAOYSA-N 0 0 196.269 2.644 50 0 AFAARN Cc1nc(C)c(Cl)c(N)c1Cl 19898198 343063810 /nfs/dbraw/zinc/06/38/10/343063810.db2.gz IKNQBQLXQVSYRN-UHFFFAOYSA-N 0 0 191.061 2.587 50 0 in-vitro AFAARN CC(C)Nc1ccc(F)c(F)c1F 19907663 343064181 /nfs/dbraw/zinc/06/41/81/343064181.db2.gz NZAUVXCUULSKDI-UHFFFAOYSA-N 0 0 189.180 2.924 50 0 AFAARN CC(C)Nc1ccc(F)c(F)c1 19918258 343064479 /nfs/dbraw/zinc/06/44/79/343064479.db2.gz ADVGIEJIUCIANF-UHFFFAOYSA-N 0 0 171.190 2.785 50 0 AFAARN CC(C)Nc1ccc2c(c1)CCC2 19913881 343064546 /nfs/dbraw/zinc/06/45/46/343064546.db2.gz SKODCHPTCLQVTN-UHFFFAOYSA-N 0 0 175.275 2.996 50 0 AFAARN Cc1ccc(F)cc1NC(C)C 19953558 343064997 /nfs/dbraw/zinc/06/49/97/343064997.db2.gz BMNJIKZYDCWEJM-UHFFFAOYSA-N 0 0 167.227 2.954 50 0 AFAARN Cc1ccc(NC(C)C)cc1F 19956035 343065065 /nfs/dbraw/zinc/06/50/65/343065065.db2.gz DDOHJVGDIOHVST-UHFFFAOYSA-N 0 0 167.227 2.954 50 0 AFAARN CCCCNc1ccc(OC)cc1 19964876 343065533 /nfs/dbraw/zinc/06/55/33/343065533.db2.gz OYKKYEHDNXYDHS-UHFFFAOYSA-N 0 0 179.263 2.907 50 0 AFAARN Cc1cccc2c1[C@@H](C)CC2=O 19972457 343065803 /nfs/dbraw/zinc/06/58/03/343065803.db2.gz VQXQBKMPSGEDSW-QMMMGPOBSA-N 0 0 160.216 2.685 50 0 AFAARN C[C@H]1CCn2c(nc3ccccc32)C1 20028304 343065936 /nfs/dbraw/zinc/06/59/36/343065936.db2.gz XBZNNRROWMTSHW-VIFPVBQESA-N 0 0 186.258 2.619 50 0 AFAARN Cc1cccc2c1[C@H](C)CC2=O 19972456 343066043 /nfs/dbraw/zinc/06/60/43/343066043.db2.gz VQXQBKMPSGEDSW-MRVPVSSYSA-N 0 0 160.216 2.685 50 0 AFAARN CC[C@H](O)c1cccc(Cl)c1 20030840 343066204 /nfs/dbraw/zinc/06/62/04/343066204.db2.gz APYGJPRINQKIQF-VIFPVBQESA-N 0 0 170.639 2.783 50 0 in-vitro AFAARN CC[C@@H](O)c1cccc(Cl)c1 20030836 343066296 /nfs/dbraw/zinc/06/62/96/343066296.db2.gz APYGJPRINQKIQF-SECBINFHSA-N 0 0 170.639 2.783 50 0 in-vitro AFAARN CCCCN(C)c1ccc(C=O)cc1 20079020 343067067 /nfs/dbraw/zinc/06/70/67/343067067.db2.gz CJUNJTPNOCDBFN-UHFFFAOYSA-N 0 0 191.274 2.735 50 0 AFAARN CCC(=O)c1cc(Cl)ccc1OC 20156197 343068125 /nfs/dbraw/zinc/06/81/25/343068125.db2.gz UAXKJHNDCLNPES-UHFFFAOYSA-N 0 0 198.649 2.941 50 0 in-vitro AFAARN Cc1ccc(F)c2cccnc12 20281254 343070765 /nfs/dbraw/zinc/07/07/65/343070765.db2.gz XEJHEHMTWJYXGE-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN Cc1cc(=S)[nH]c(C(C)C)n1 20268442 343070858 /nfs/dbraw/zinc/07/08/58/343070858.db2.gz CUTHWZYJFMSAIL-UHFFFAOYSA-N 0 0 168.265 2.571 50 0 in-vitro AFAARN Cc1cc(C)c2c(c1O)C(=O)C[C@@H]2C 20283986 343071079 /nfs/dbraw/zinc/07/10/79/343071079.db2.gz YVJNWUQZZCVEOX-ZETCQYMHSA-N 0 0 190.242 2.699 50 0 AFAARN CCc1ccc(O)c2c1[C@H](C)CC2=O 20283954 343071169 /nfs/dbraw/zinc/07/11/69/343071169.db2.gz LRPHEGCBKXMDQU-SSDOTTSWSA-N 0 0 190.242 2.645 50 0 AFAARN CCc1ccc(O)c2c1[C@@H](C)CC2=O 20283958 343071297 /nfs/dbraw/zinc/07/12/97/343071297.db2.gz LRPHEGCBKXMDQU-ZETCQYMHSA-N 0 0 190.242 2.645 50 0 AFAARN Cc1ccc(Nc2ncccc2N)cc1 20317730 343071940 /nfs/dbraw/zinc/07/19/40/343071940.db2.gz NRRYCBFHCDAHCV-UHFFFAOYSA-N 0 0 199.257 2.716 50 0 in-vitro AFAARN Cc1ccc(NC2CCOCC2)cc1 20367875 343072316 /nfs/dbraw/zinc/07/23/16/343072316.db2.gz JXFHFTHMAOWWGR-UHFFFAOYSA-N 0 0 191.274 2.586 50 0 AFAARN Cc1nc(Cl)cc(C(C)C)n1 20427062 343073360 /nfs/dbraw/zinc/07/33/60/343073360.db2.gz NBTQEPZTDCYJTE-UHFFFAOYSA-N 0 0 170.643 2.562 50 0 in-vitro AFAARN CCCC[C@H](CC)c1cc(N)n[nH]1 20482784 343073966 /nfs/dbraw/zinc/07/39/66/343073966.db2.gz FITREMZWOJSQAT-QMMMGPOBSA-N 0 0 181.283 2.676 50 0 in-vitro AFAARN Cc1cc(C(F)F)c2c(C)noc2n1 20605813 343074816 /nfs/dbraw/zinc/07/48/16/343074816.db2.gz PZRFVWJSGJWBAK-UHFFFAOYSA-N 0 0 198.172 2.777 50 0 AFAARN CC1(C)CCc2ccccc2N1 21298578 343075254 /nfs/dbraw/zinc/07/52/54/343075254.db2.gz YJVRDLFDNAGZBT-UHFFFAOYSA-N 0 0 161.248 2.823 50 0 in-vitro AFAARN CCCC(=O)Nc1ccc(F)cc1C 21304691 343075269 /nfs/dbraw/zinc/07/52/69/343075269.db2.gz FCWFFUDGFLWYCH-UHFFFAOYSA-N 0 0 195.237 2.873 50 0 AFAARN Cc1nnc(-c2c[nH]c3ccccc23)o1 21779245 343075607 /nfs/dbraw/zinc/07/56/07/343075607.db2.gz UHWOXTBRTCBJEU-UHFFFAOYSA-N 0 0 199.213 2.526 50 0 AFAARN CCCN(CCC)c1ccccc1N 21963705 343076617 /nfs/dbraw/zinc/07/66/17/343076617.db2.gz UVOHBMGLRDCKFY-UHFFFAOYSA-N 0 0 192.306 2.895 50 0 AFAARN Cc1nccc(Cl)c1Cl 21981993 343076722 /nfs/dbraw/zinc/07/67/22/343076722.db2.gz RKTIAZVXWYFNJG-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN Cc1cc(Cl)nc(Cl)c1 21981809 343076736 /nfs/dbraw/zinc/07/67/36/343076736.db2.gz GTHRJKYVJZJPCF-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN Cc1cnc(Cl)cc1Cl 21981799 343076836 /nfs/dbraw/zinc/07/68/36/343076836.db2.gz DUPJNQNLAKJWKU-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN Cc1c(Cl)cncc1Cl 21981995 343076899 /nfs/dbraw/zinc/07/68/99/343076899.db2.gz YBHYECGRNFZJPC-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN Cc1ccc(Cl)c(Cl)n1 21981784 343076911 /nfs/dbraw/zinc/07/69/11/343076911.db2.gz BRJDBTSPHZWCBU-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN CC1=N[C@@H](CC(C)C)S[C@H]1C 21999678 343077553 /nfs/dbraw/zinc/07/75/53/343077553.db2.gz FDOISHJOXPONIV-DTWKUNHWSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN CC1=N[C@@H](CC(C)C)S[C@@H]1C 21999687 343077623 /nfs/dbraw/zinc/07/76/23/343077623.db2.gz FDOISHJOXPONIV-RKDXNWHRSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN CC1=N[C@H](CC(C)C)S[C@H]1C 21999673 343077629 /nfs/dbraw/zinc/07/76/29/343077629.db2.gz FDOISHJOXPONIV-IUCAKERBSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN C/C=C(\OC(C)=O)c1ccc(C)cc1 22014379 343077682 /nfs/dbraw/zinc/07/76/82/343077682.db2.gz WNSMEAYKILARAE-QCDXTXTGSA-N 0 0 190.242 2.919 50 0 AFAARN CC1(C)N=C(Cl)c2ccccc2O1 22054488 343078097 /nfs/dbraw/zinc/07/80/97/343078097.db2.gz FKSOZOHKBSIGTI-UHFFFAOYSA-N 0 0 195.649 2.801 50 0 in-vitro AFAARN Cc1ccc(C(=O)c2ccncc2)cc1 22121760 343078724 /nfs/dbraw/zinc/07/87/24/343078724.db2.gz BCMJOPYGJGOYJH-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Cc1cc(OCC(C)C)ccc1N 22163570 343079757 /nfs/dbraw/zinc/07/97/57/343079757.db2.gz UZTHIWZBISDNHE-UHFFFAOYSA-N 0 0 179.263 2.612 50 0 AFAARN CC(C)c1cnc(Cl)nc1Cl 22199463 343080211 /nfs/dbraw/zinc/08/02/11/343080211.db2.gz WZJYQYUSMHGHAI-UHFFFAOYSA-N 0 0 191.061 2.907 50 0 AFAARN CCCCOc1cc(F)ccc1N 22221614 343081486 /nfs/dbraw/zinc/08/14/86/343081486.db2.gz BRBGPFHVWLPCEN-UHFFFAOYSA-N 0 0 183.226 2.587 50 0 AFAARN Cc1noc(-c2ccccc2Cl)n1 22610968 343081884 /nfs/dbraw/zinc/08/18/84/343081884.db2.gz MCPVXAZQISPZJO-UHFFFAOYSA-N 0 0 194.621 2.698 50 0 AFAARN Cc1c(C)c(C)c(N)c(C)c1C 23069466 343083626 /nfs/dbraw/zinc/08/36/26/343083626.db2.gz DCBKKCYNUSINPI-UHFFFAOYSA-N 0 0 163.264 2.811 50 0 AFAARN CC[C@@H]1CNc2ccccc21 24319160 343086064 /nfs/dbraw/zinc/08/60/64/343086064.db2.gz AYIYBBZENMJOER-MRVPVSSYSA-N 0 0 147.221 2.606 50 0 in-vitro AFAARN CC[C@H]1CNc2ccccc21 24319165 343086075 /nfs/dbraw/zinc/08/60/75/343086075.db2.gz AYIYBBZENMJOER-QMMMGPOBSA-N 0 0 147.221 2.606 50 0 in-vitro AFAARN CC1=NO[C@@H]2CCC=CCC[C@H]12 25720621 343086789 /nfs/dbraw/zinc/08/67/89/343086789.db2.gz WNDBIHKXFOBPPC-NXEZZACHSA-N 0 0 165.236 2.508 50 0 AFAARN CC[C@@]1(O)C(C)(C)[C@@H]2CC[C@@]1(C)C2 25720799 343086860 /nfs/dbraw/zinc/08/68/60/343086860.db2.gz KIPCKEJKGCXRGA-ADEWGFFLSA-N 0 0 182.307 2.974 50 0 endogenous,in-man AFAARN CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(C)O 25624183 343087009 /nfs/dbraw/zinc/08/70/09/343087009.db2.gz DTSZTPPMUGNHKT-OUAUKWLOSA-N 0 0 170.296 2.830 50 0 AFAARN CC1=NO[C@H]2CCC=CCC[C@H]12 25720634 343087054 /nfs/dbraw/zinc/08/70/54/343087054.db2.gz WNDBIHKXFOBPPC-ZJUUUORDSA-N 0 0 165.236 2.508 50 0 AFAARN CCC(C)(C)c1ccc(OC)c(N)c1 25629062 343087078 /nfs/dbraw/zinc/08/70/78/343087078.db2.gz RBSJXSHUNMWICQ-UHFFFAOYSA-N 0 0 193.290 2.965 50 0 AFAARN CC(C)[C@H]1CC[C@@H](C)C[C@@]1(C)O 25624188 343087157 /nfs/dbraw/zinc/08/71/57/343087157.db2.gz DTSZTPPMUGNHKT-GMTAPVOTSA-N 0 0 170.296 2.830 50 0 AFAARN CCc1nc2cc(Cl)ccc2[nH]1 26440413 343087782 /nfs/dbraw/zinc/08/77/82/343087782.db2.gz AIXMQUWDZVRMJJ-UHFFFAOYSA-N 0 0 180.638 2.779 50 0 AFAARN CC(C)Oc1cccnc1Cl 26423195 343087832 /nfs/dbraw/zinc/08/78/32/343087832.db2.gz BQCSJRADEZYOTK-UHFFFAOYSA-N 0 0 171.627 2.522 50 0 in-vitro AFAARN Cc1ccc2c(Cl)ccnc2n1 26439232 343087917 /nfs/dbraw/zinc/08/79/17/343087917.db2.gz GLDRQEIMGVCUET-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN Cc1cc(C(F)(F)F)co1 26506528 343088715 /nfs/dbraw/zinc/08/87/15/343088715.db2.gz JYUOZYKKKGDMKH-UHFFFAOYSA-N 0 0 150.099 2.607 50 0 AFAARN Cc1csc(-c2cccc(O)c2)n1 26516448 343089564 /nfs/dbraw/zinc/08/95/64/343089564.db2.gz RUECVXQPANCVMH-UHFFFAOYSA-N 0 0 191.255 2.824 50 0 in-vitro AFAARN CCC(O)=CC(=O)C1CCCCC1 26545023 343089570 /nfs/dbraw/zinc/08/95/70/343089570.db2.gz BXPLVRDZCIJGLU-UHFFFAOYSA-N 0 0 182.263 2.505 50 0 AFAARN CCc1cccc2c(C(C)=O)c[nH]c12 26516304 343089693 /nfs/dbraw/zinc/08/96/93/343089693.db2.gz LAJJNEOKIXORKY-UHFFFAOYSA-N 0 0 187.242 2.933 50 0 AFAARN CC1(C)Sc2ccccc2NC1=O 27188480 343091193 /nfs/dbraw/zinc/09/11/93/343091193.db2.gz KQXBYDQIOLXEDZ-UHFFFAOYSA-N 0 0 193.271 2.509 50 0 AFAARN Cc1ccc2c(c1)N[C@@H](C)CC2 30834284 343092831 /nfs/dbraw/zinc/09/28/31/343092831.db2.gz XIFZARBGEUHEHW-VIFPVBQESA-N 0 0 161.248 2.742 50 0 AFAARN CC[C@H](C)[C@H]1N=C(C)[C@H](C)S1 29786592 343092862 /nfs/dbraw/zinc/09/28/62/343092862.db2.gz FLBOQJFNAYJWIA-XVYDVKMFSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN Cc1ccc2c(c1)N[C@H](C)CC2 30834282 343092926 /nfs/dbraw/zinc/09/29/26/343092926.db2.gz XIFZARBGEUHEHW-SECBINFHSA-N 0 0 161.248 2.742 50 0 AFAARN CCc1cc(C)c(O)c(C)c1 31440772 343093230 /nfs/dbraw/zinc/09/32/30/343093230.db2.gz PRRINTZNQPGZHB-UHFFFAOYSA-N 0 0 150.221 2.571 50 0 AFAARN CC(C)[C@@H](O)CCc1ccccc1 31361718 343093249 /nfs/dbraw/zinc/09/32/49/343093249.db2.gz XMYCBALIUJOUKD-LBPRGKRZSA-N 0 0 178.275 2.636 50 0 AFAARN CC(=O)C1=C(O)CC[C@H](C(C)(C)C)C1 31319823 343093283 /nfs/dbraw/zinc/09/32/83/343093283.db2.gz JKKVIIBTROLMFL-VHSXEESVSA-N 0 0 196.290 2.607 50 0 AFAARN CC(=O)C1=C(O)CC[C@@H](C(C)(C)C)C1 31319828 343093295 /nfs/dbraw/zinc/09/32/95/343093295.db2.gz JKKVIIBTROLMFL-NXEZZACHSA-N 0 0 196.290 2.607 50 0 AFAARN CC(=O)C1=C(O)CC[C@H](C(C)(C)C)C1 31319819 343093298 /nfs/dbraw/zinc/09/32/98/343093298.db2.gz JKKVIIBTROLMFL-UWVGGRQHSA-N 0 0 196.290 2.607 50 0 AFAARN CCCC/C=C\CCCCO 31333634 343093388 /nfs/dbraw/zinc/09/33/88/343093388.db2.gz WYPQHXVMNVEVEB-WAYWQWQTSA-N 0 0 156.269 2.895 50 0 in-vitro AFAARN CC(=O)C1=C(O)CC[C@@H](C(C)(C)C)C1 31319825 343093472 /nfs/dbraw/zinc/09/34/72/343093472.db2.gz JKKVIIBTROLMFL-ZJUUUORDSA-N 0 0 196.290 2.607 50 0 AFAARN CC1=N[C@H](C)S[C@@H](C)S1 31544989 343093611 /nfs/dbraw/zinc/09/36/11/343093611.db2.gz NFYXFXOCHNOCMZ-UJURSFKZSA-N 0 0 161.295 2.577 50 0 AFAARN CCCCC/C=C\C(=O)OCC 31703222 343093797 /nfs/dbraw/zinc/09/37/97/343093797.db2.gz AISZSTYLOVXFII-HJWRWDBZSA-N 0 0 170.252 2.686 50 0 endogenous,in-man AFAARN Cc1ccc2c(c1)NCCCC2 31889010 343094122 /nfs/dbraw/zinc/09/41/22/343094122.db2.gz PPYAVPMLZNKKKY-UHFFFAOYSA-N 0 0 161.248 2.743 50 0 AFAARN CC(C)Oc1cccc(Cl)n1 31776904 343094276 /nfs/dbraw/zinc/09/42/76/343094276.db2.gz KDBNSRRLAJSKEF-UHFFFAOYSA-N 0 0 171.627 2.522 50 0 in-vitro AFAARN Cc1ccc(OC(C)(C)C)c(N)c1 31979923 343094590 /nfs/dbraw/zinc/09/45/90/343094590.db2.gz UHEQBNWNYUHZKI-UHFFFAOYSA-N 0 0 179.263 2.755 50 0 AFAARN CC(C)c1nc2ccc(N)cc2o1 31899400 343094832 /nfs/dbraw/zinc/09/48/32/343094832.db2.gz MBIXKAOXWLUAFN-UHFFFAOYSA-N 0 0 176.219 2.533 50 0 AFAARN Cc1cc2c(=S)nc[nH]c2s1 31933558 343094860 /nfs/dbraw/zinc/09/48/60/343094860.db2.gz JZAZRQKRXAOPRY-UHFFFAOYSA-N 0 0 182.273 2.662 50 0 AFAARN Cc1ccc(N)c(OC(C)(C)C)c1 31980220 343095161 /nfs/dbraw/zinc/09/51/61/343095161.db2.gz BNGQIOVFAZIUQW-UHFFFAOYSA-N 0 0 179.263 2.755 50 0 AFAARN Cc1ccc(CC(=O)C2CC2)cc1 32006753 343095704 /nfs/dbraw/zinc/09/57/04/343095704.db2.gz GSYKTUSATKARAM-UHFFFAOYSA-N 0 0 174.243 2.517 50 0 in-vitro AFAARN CC[C@@H](O)c1ccc(F)c(C)c1 32006492 343095734 /nfs/dbraw/zinc/09/57/34/343095734.db2.gz DGBHNVFEOLPHQH-SNVBAGLBSA-N 0 0 168.211 2.578 50 0 AFAARN Cc1ccc([C@H]2CCC(=O)C2)cc1 32006748 343095749 /nfs/dbraw/zinc/09/57/49/343095749.db2.gz FVEIGRRGQJZYTD-NSHDSACASA-N 0 0 174.243 2.832 50 0 AFAARN CCCC(=O)Cc1ccccc1F 32007421 343095997 /nfs/dbraw/zinc/09/59/97/343095997.db2.gz GMMMQJLGYDGODB-UHFFFAOYSA-N 0 0 180.222 2.737 50 0 AFAARN Cc1cc([C@@H](O)C2CC2)ccc1F 32007407 343096094 /nfs/dbraw/zinc/09/60/94/343096094.db2.gz YBUARYQDBOZGOK-NSHDSACASA-N 0 0 180.222 2.578 50 0 in-vitro AFAARN Cc1ccc(OCC(C)C)c(N)c1 32007320 343096110 /nfs/dbraw/zinc/09/61/10/343096110.db2.gz MPWXUOVVKRFSRC-UHFFFAOYSA-N 0 0 179.263 2.612 50 0 AFAARN Cc1cc(C)n(-c2ccccc2F)n1 32008203 343096455 /nfs/dbraw/zinc/09/64/55/343096455.db2.gz OTOMLRKRLXXDCJ-UHFFFAOYSA-N 0 0 190.221 2.628 50 0 AFAARN CCC(=O)Cc1ccc(Cl)cc1 32007628 343096556 /nfs/dbraw/zinc/09/65/56/343096556.db2.gz MIRNHGCBMVDSEI-UHFFFAOYSA-N 0 0 182.650 2.862 50 0 AFAARN Cc1ccc(N)cc1OC1CCCC1 32008462 343096726 /nfs/dbraw/zinc/09/67/26/343096726.db2.gz PAOJWYYJZXLMST-UHFFFAOYSA-N 0 0 191.274 2.899 50 0 in-vitro AFAARN CC1(C)C(=O)CC[C@@H]2CCC=C21 32134940 343097667 /nfs/dbraw/zinc/09/76/67/343097667.db2.gz KETIMECUIGMKNI-QMMMGPOBSA-N 0 0 164.248 2.712 50 0 AFAARN Cc1cc(Cl)c2nccc(N)c2c1 32099441 343097716 /nfs/dbraw/zinc/09/77/16/343097716.db2.gz AACXNUWLLIDMPR-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 in-vitro AFAARN CC1(C)C(=O)CC[C@H]2CCC=C21 32134941 343097781 /nfs/dbraw/zinc/09/77/81/343097781.db2.gz KETIMECUIGMKNI-MRVPVSSYSA-N 0 0 164.248 2.712 50 0 AFAARN Cc1cc(Cl)cc2c(N)ccnc12 32099411 343097842 /nfs/dbraw/zinc/09/78/42/343097842.db2.gz QWWBMZJXOULWCA-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 in-vitro AFAARN CCc1csc(C)c1 32149384 343098530 /nfs/dbraw/zinc/09/85/30/343098530.db2.gz KIWVMUQUYOKTKU-UHFFFAOYSA-N 0 0 126.224 2.619 50 0 in-vitro AFAARN CCC1SCCCS1 32154846 343098611 /nfs/dbraw/zinc/09/86/11/343098611.db2.gz MMCSAFCIQDJGDY-UHFFFAOYSA-N 0 0 148.296 2.593 50 0 AFAARN Cc1nc(C)c(CC(C)C)nc1C 32153536 343098718 /nfs/dbraw/zinc/09/87/18/343098718.db2.gz CMCOFWHSAGPVSF-UHFFFAOYSA-N 0 0 178.279 2.600 50 0 AFAARN CC[C@H](C)c1cnc(C)c(C)n1 32152461 343098743 /nfs/dbraw/zinc/09/87/43/343098743.db2.gz ZTPIKPFNCVSISS-ZETCQYMHSA-N 0 0 164.252 2.607 50 0 AFAARN C[C@H]1CC(=O)c2[nH]c3ccccc3c2C1 32158161 343098885 /nfs/dbraw/zinc/09/88/85/343098885.db2.gz AAXIFVWYYPKXLW-MRVPVSSYSA-N 0 0 199.253 2.933 50 0 AFAARN CC[C@H](C)Cc1cnc(C)c(C)n1 32166233 343099295 /nfs/dbraw/zinc/09/92/95/343099295.db2.gz QJQUDEDFDDMKGC-QMMMGPOBSA-N 0 0 178.279 2.682 50 0 AFAARN Cc1ccc(C(C)C)cn1 32167406 343099493 /nfs/dbraw/zinc/09/94/93/343099493.db2.gz WXASMDVSGYHPAH-UHFFFAOYSA-N 0 0 135.210 2.513 50 0 in-vitro AFAARN CCC(=O)c1ccccc1CC 32169900 343099716 /nfs/dbraw/zinc/09/97/16/343099716.db2.gz RESNKGBFZAPADB-UHFFFAOYSA-N 0 0 162.232 2.842 50 0 AFAARN C[C@H]1CC(=O)c2ccccc2S1 32174472 343099725 /nfs/dbraw/zinc/09/97/25/343099725.db2.gz YSYYFHVHCXBCCS-ZETCQYMHSA-N 0 0 178.256 2.754 50 0 in-vitro AFAARN CC(C)Cc1ccc([C@H](C)CO)cc1 32200127 343100592 /nfs/dbraw/zinc/10/05/92/343100592.db2.gz IZXWIWYERZDWOA-LLVKDONJSA-N 0 0 192.302 2.981 50 0 in-vitro AFAARN CN(C)C(=O)c1cccc2ccccc12 32192395 343100617 /nfs/dbraw/zinc/10/06/17/343100617.db2.gz QOTWSCXRKFJOAW-UHFFFAOYSA-N 0 0 199.253 2.542 50 0 AFAARN CC(C)Cc1ccc([C@@H](C)CO)cc1 32200123 343100625 /nfs/dbraw/zinc/10/06/25/343100625.db2.gz IZXWIWYERZDWOA-NSHDSACASA-N 0 0 192.302 2.981 50 0 in-vitro AFAARN CCc1nc2ccccc2nc1C 32211040 343100840 /nfs/dbraw/zinc/10/08/40/343100840.db2.gz NKVYZJCPYVRFKD-UHFFFAOYSA-N 0 0 172.231 2.501 50 0 AFAARN Cc1ccc2nccc(Cl)c2n1 32221033 343101377 /nfs/dbraw/zinc/10/13/77/343101377.db2.gz GGHHDIKBFBPFHO-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN COc1ccc(Cc2ccncc2)cc1 32234391 343101925 /nfs/dbraw/zinc/10/19/25/343101925.db2.gz LXXYGGCIOQWSRL-UHFFFAOYSA-N 0 0 199.253 2.681 50 0 AFAARN Cc1cc(N)cc(Cl)c1Cl 32301933 343102307 /nfs/dbraw/zinc/10/23/07/343102307.db2.gz UUESUHLHUXTGLA-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 AFAARN CCC(C)(C)NC(=O)c1cccs1 32666441 343103023 /nfs/dbraw/zinc/10/30/23/343103023.db2.gz ZYVDQDFVVGHVNO-UHFFFAOYSA-N 0 0 197.303 2.667 50 0 AFAARN CCC(C)(C)NC(=O)C1CCCCC1 32666440 343103206 /nfs/dbraw/zinc/10/32/06/343103206.db2.gz PLWCHSHKLZZZRJ-UHFFFAOYSA-N 0 0 197.322 2.872 50 0 AFAARN CC1CCC(NC(=O)C(C)(C)C)CC1 32668048 343103217 /nfs/dbraw/zinc/10/32/17/343103217.db2.gz DILDBYKAWUATGD-UHFFFAOYSA-N 0 0 197.322 2.727 50 0 AFAARN CCC(=O)N1CCC[C@H]2CCCC[C@@H]21 32819493 343103556 /nfs/dbraw/zinc/10/35/56/343103556.db2.gz XFSQJLPTFQUVBE-MNOVXSKESA-N 0 0 195.306 2.578 50 0 AFAARN CCC(=O)N1CCC[C@@H]2CCCC[C@H]21 32819494 343103617 /nfs/dbraw/zinc/10/36/17/343103617.db2.gz XFSQJLPTFQUVBE-WDEREUQCSA-N 0 0 195.306 2.578 50 0 AFAARN CCC(=O)N1CCC[C@@H]2CCCC[C@@H]21 32819492 343103639 /nfs/dbraw/zinc/10/36/39/343103639.db2.gz XFSQJLPTFQUVBE-QWRGUYRKSA-N 0 0 195.306 2.578 50 0 AFAARN CN(C(=O)C1CC1)C1CCCCCC1 32857945 343103666 /nfs/dbraw/zinc/10/36/66/343103666.db2.gz RHZVDANAAJXVJM-UHFFFAOYSA-N 0 0 195.306 2.578 50 0 AFAARN CCC(=O)N1CCC[C@H]2CCCC[C@H]21 32819495 343103683 /nfs/dbraw/zinc/10/36/83/343103683.db2.gz XFSQJLPTFQUVBE-GHMZBOCLSA-N 0 0 195.306 2.578 50 0 AFAARN CN(C(=O)CC(C)(C)C)C1CCCC1 32901607 343103704 /nfs/dbraw/zinc/10/37/04/343103704.db2.gz CCTLIYFRLFUUJT-UHFFFAOYSA-N 0 0 197.322 2.824 50 0 AFAARN Cc1nc(Cl)c2sccc2n1 32914935 343103784 /nfs/dbraw/zinc/10/37/84/343103784.db2.gz OSAOHHSXWALXET-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN CCC(C)(C)NC(=O)[C@H]1CC=CCC1 32903830 343103810 /nfs/dbraw/zinc/10/38/10/343103810.db2.gz WEJXTONHBIMIGY-JTQLQIEISA-N 0 0 195.306 2.648 50 0 AFAARN Cc1ccc(F)c(NC(=O)C(C)C)c1 32964031 343104216 /nfs/dbraw/zinc/10/42/16/343104216.db2.gz YDKXUEPKUPZERK-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 AFAARN CCCC(=O)Nc1cc(F)ccc1C 33002183 343104285 /nfs/dbraw/zinc/10/42/85/343104285.db2.gz UECWMMHEZKSJLN-UHFFFAOYSA-N 0 0 195.237 2.873 50 0 AFAARN CC(C)c1ccc2c(c1)[C@H](O)CCO2 33494978 343105118 /nfs/dbraw/zinc/10/51/18/343105118.db2.gz LZDOIOQHXGLFIJ-LLVKDONJSA-N 0 0 192.258 2.626 50 0 AFAARN Cc1ccc(C(=O)c2ccccn2)cc1 33606797 343105518 /nfs/dbraw/zinc/10/55/18/343105518.db2.gz BHDAKOZHMSQCFH-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 in-vitro AFAARN Cc1cc(Cl)c(N)c(Cl)c1 33605011 343105608 /nfs/dbraw/zinc/10/56/08/343105608.db2.gz HMUDNHJDRNNRIE-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 in-vitro AFAARN CCCCC[C@@H]1CCC[C@@H]1O 33607958 343105744 /nfs/dbraw/zinc/10/57/44/343105744.db2.gz MWYGSCHWFNRSET-ZJUUUORDSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN CCCCC[C@H]1CCC[C@H]1O 33607964 343105799 /nfs/dbraw/zinc/10/57/99/343105799.db2.gz MWYGSCHWFNRSET-VHSXEESVSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN CCCCC[C@H]1CCC[C@@H]1O 33607960 343105814 /nfs/dbraw/zinc/10/58/14/343105814.db2.gz MWYGSCHWFNRSET-UWVGGRQHSA-N 0 0 156.269 2.728 50 0 in-vitro AFAARN C[C@H]1OCN=C(c2ccccc2)S1 33824223 343106382 /nfs/dbraw/zinc/10/63/82/343106382.db2.gz MXBIMNXDAMOVRF-QMMMGPOBSA-N 0 0 193.271 2.500 50 0 AFAARN C[C@@H]1OCN=C(c2ccccc2)S1 33824222 343106503 /nfs/dbraw/zinc/10/65/03/343106503.db2.gz MXBIMNXDAMOVRF-MRVPVSSYSA-N 0 0 193.271 2.500 50 0 AFAARN Cc1ccc(C)n1CC(C)C 33835879 343106942 /nfs/dbraw/zinc/10/69/42/343106942.db2.gz IMOWSCLMRKEZJJ-UHFFFAOYSA-N 0 0 151.253 2.761 50 0 AFAARN CC/C=C\CCO[C@@H](C)OCC 33841952 343107315 /nfs/dbraw/zinc/10/73/15/343107315.db2.gz PAEBAEDUARAOSG-GFVADAIESA-N 0 0 172.268 2.742 50 0 in-vitro AFAARN CC/C=C\CCO[C@H](C)OCC 33841953 343107336 /nfs/dbraw/zinc/10/73/36/343107336.db2.gz PAEBAEDUARAOSG-JYESYGNLSA-N 0 0 172.268 2.742 50 0 in-vitro AFAARN Cc1ccc([C@@H]2NCCCS2)cc1 33876542 343107650 /nfs/dbraw/zinc/10/76/50/343107650.db2.gz PYBMAVUTIGSTJM-LLVKDONJSA-N 0 0 193.315 2.720 50 0 AFAARN CC1(C)COc2cscc2OC1 33975312 343108610 /nfs/dbraw/zinc/10/86/10/343108610.db2.gz PUEUIEYRIVFGLS-UHFFFAOYSA-N 0 0 184.260 2.546 50 0 in-vitro AFAARN CC[C@H](C)c1ccc(CO)cc1 34070899 343109240 /nfs/dbraw/zinc/10/92/40/343109240.db2.gz RJRZIUAHNFBHHU-VIFPVBQESA-N 0 0 164.248 2.692 50 0 in-vitro AFAARN Cc1cccc2ncnc(Cl)c12 34070900 343109293 /nfs/dbraw/zinc/10/92/93/343109293.db2.gz WKUGOPBOTIQGGR-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN Cc1cccc2c(C=O)cccc12 34071280 343109714 /nfs/dbraw/zinc/10/97/14/343109714.db2.gz ZIEGRROGVACHKT-UHFFFAOYSA-N 0 0 170.211 2.961 50 0 AFAARN Cc1nc(N)ccc1-c1ccccc1 34071651 343109798 /nfs/dbraw/zinc/10/97/98/343109798.db2.gz PKUDWIKJMVKOFA-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN CC[C@H](C)CC(=O)c1ccccn1 34079523 343109805 /nfs/dbraw/zinc/10/98/05/343109805.db2.gz WVHFATGEYVXGFN-VIFPVBQESA-N 0 0 177.247 2.701 50 0 AFAARN Cc1cc(Br)ccc1C=O 34088195 343110343 /nfs/dbraw/zinc/11/03/43/343110343.db2.gz RCBPVESMGNZMSG-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN Cc1cccc(C=O)c1Br 34129728 343111400 /nfs/dbraw/zinc/11/14/00/343111400.db2.gz CYQUDJGXCABLPN-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN COc1cscc1Br 34160072 343111979 /nfs/dbraw/zinc/11/19/79/343111979.db2.gz QEZGHSDUCNIDFZ-UHFFFAOYSA-N 0 0 193.065 2.519 50 0 AFAARN Cc1csc(Br)c1 34161242 343112097 /nfs/dbraw/zinc/11/20/97/343112097.db2.gz WQCPSNAAWLHQAE-UHFFFAOYSA-N 0 0 177.066 2.819 50 0 in-vitro AFAARN CC1(C)CNc2ccccc2C1 34165021 343112333 /nfs/dbraw/zinc/11/23/33/343112333.db2.gz GIMAFCCXNRALND-UHFFFAOYSA-N 0 0 161.248 2.681 50 0 in-vitro AFAARN CC[C@H](C)Oc1ccc(O)cc1 34174376 343112341 /nfs/dbraw/zinc/11/23/41/343112341.db2.gz ODJNFFWBHMBEMA-QMMMGPOBSA-N 0 0 166.220 2.570 50 0 AFAARN CCC(=O)c1cc(C)c(O)c(C)c1 34193755 343113206 /nfs/dbraw/zinc/11/32/06/343113206.db2.gz FULAGBJKNYOKSY-UHFFFAOYSA-N 0 0 178.231 2.602 50 0 AFAARN Cc1cc(Cl)cc2c1OCCC2=O 34195882 343113371 /nfs/dbraw/zinc/11/33/71/343113371.db2.gz WCTQTQFZRIHBON-UHFFFAOYSA-N 0 0 196.633 2.614 50 0 in-vitro AFAARN CC(C)c1cc(Cl)nnc1Cl 34207061 343113627 /nfs/dbraw/zinc/11/36/27/343113627.db2.gz JRZDBBCBIQEJLA-UHFFFAOYSA-N 0 0 191.061 2.907 50 0 AFAARN CCn1cnc2cc(Cl)ccc21 34216329 343113685 /nfs/dbraw/zinc/11/36/85/343113685.db2.gz XHEABVQBDRMBMU-UHFFFAOYSA-N 0 0 180.638 2.710 50 0 in-vitro AFAARN Cc1ccc(Cl)c(Cl)c1N 34238469 343114411 /nfs/dbraw/zinc/11/44/11/343114411.db2.gz KSJUCTMXLJIVIE-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 AFAARN CCCCC[C@H](C)CCO 34275319 343115267 /nfs/dbraw/zinc/11/52/67/343115267.db2.gz CLFSZAMBOZSCOS-VIFPVBQESA-N 0 0 144.258 2.585 50 0 AFAARN Cc1cccc2c1NCC[C@@H]2C 34266365 343115332 /nfs/dbraw/zinc/11/53/32/343115332.db2.gz YXKQBKVGMBSEIP-QMMMGPOBSA-N 0 0 161.248 2.914 50 0 in-vitro AFAARN CCCCC[C@@H](C)CCO 34275318 343115334 /nfs/dbraw/zinc/11/53/34/343115334.db2.gz CLFSZAMBOZSCOS-SECBINFHSA-N 0 0 144.258 2.585 50 0 AFAARN C[C@H](CO)c1ccc2ccccc2c1 34278718 343115802 /nfs/dbraw/zinc/11/58/02/343115802.db2.gz ZWXFVNCTKLTZEZ-SNVBAGLBSA-N 0 0 186.254 2.936 50 0 AFAARN Cc1ccc2cccnc2c1C 34303659 343116029 /nfs/dbraw/zinc/11/60/29/343116029.db2.gz XUBHBRFJFJLNMQ-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 in-vitro AFAARN Cc1cc(O)c(C(C)C)cc1C=O 34319661 343116322 /nfs/dbraw/zinc/11/63/22/343116322.db2.gz XPYRAGGZLQXCBO-UHFFFAOYSA-N 0 0 178.231 2.637 50 0 AFAARN Cc1cccc(C(F)(F)F)c1O 34343595 343116911 /nfs/dbraw/zinc/11/69/11/343116911.db2.gz PISMFZKNXHOJFO-UHFFFAOYSA-N 0 0 176.137 2.719 50 0 AFAARN CCC(=O)N[C@@H](C)c1ccc(C)cc1 34408473 343118174 /nfs/dbraw/zinc/11/81/74/343118174.db2.gz JVPAIHITKSWVHC-JTQLQIEISA-N 0 0 191.274 2.582 50 0 AFAARN Cc1cccc2[nH]c(Cl)nc12 34410851 343118478 /nfs/dbraw/zinc/11/84/78/343118478.db2.gz SYUSWWBZZRCZGH-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1ccc(-c2cccc(N)n2)cc1 34412901 343118536 /nfs/dbraw/zinc/11/85/36/343118536.db2.gz MHAUOJUQXWEXEK-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN CC(C)c1nnc(-c2ccccc2)o1 34412050 343118670 /nfs/dbraw/zinc/11/86/70/343118670.db2.gz AWIGHZUAXGVJSJ-UHFFFAOYSA-N 0 0 188.230 2.860 50 0 AFAARN CCCCC1CCC(CO)CC1 34463358 343119591 /nfs/dbraw/zinc/11/95/91/343119591.db2.gz DEHXEFKZGADDMS-UHFFFAOYSA-N 0 0 170.296 2.975 50 0 in-vitro AFAARN C[C@H](CO)CC1CCCCC1 34478919 343120082 /nfs/dbraw/zinc/12/00/82/343120082.db2.gz FROCGBFQIWUEGD-VIFPVBQESA-N 0 0 156.269 2.585 50 0 in-vitro AFAARN CCCCC[C@H]1C[C@@H]1C(=O)OCC 34484562 343120124 /nfs/dbraw/zinc/12/01/24/343120124.db2.gz JQQVLEPYZJRJBZ-UWVGGRQHSA-N 0 0 184.279 2.766 50 0 AFAARN C[C@H]1Cc2c(Cl)cccc2C1=O 34484525 343120155 /nfs/dbraw/zinc/12/01/55/343120155.db2.gz GWIBOQWKJXOKME-LURJTMIESA-N 0 0 180.634 2.715 50 0 AFAARN CC1(C)CC(=O)c2ccc(F)cc2O1 34497286 343120542 /nfs/dbraw/zinc/12/05/42/343120542.db2.gz MWTQZPUQPCIGJM-UHFFFAOYSA-N 0 0 194.205 2.570 50 0 in-vitro AFAARN Cc1ccc(N)c(C)c1Cl 34515667 343120698 /nfs/dbraw/zinc/12/06/98/343120698.db2.gz GVJAATQNTATPMN-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 AFAARN Cc1nc(Cl)nc2ccccc12 34514884 343120883 /nfs/dbraw/zinc/12/08/83/343120883.db2.gz IBWHRWJEIRPDJQ-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN CCC1=NO[C@@H](c2ccccc2)C1 34540547 343121437 /nfs/dbraw/zinc/12/14/37/343121437.db2.gz ZHHOTMLQQIDFAL-LLVKDONJSA-N 0 0 175.231 2.914 50 0 AFAARN CC1(C)CCc2ccccc2C1=O 34540582 343121450 /nfs/dbraw/zinc/12/14/50/343121450.db2.gz XNTNPKXCRBTDTR-UHFFFAOYSA-N 0 0 174.243 2.842 50 0 in-vitro AFAARN CC[C@H]1CCNc2ccccc21 34540190 343121455 /nfs/dbraw/zinc/12/14/55/343121455.db2.gz VWGKOUAMOLNBMK-VIFPVBQESA-N 0 0 161.248 2.996 50 0 AFAARN CCC1=NO[C@H](c2ccccc2)C1 34540545 343121539 /nfs/dbraw/zinc/12/15/39/343121539.db2.gz ZHHOTMLQQIDFAL-NSHDSACASA-N 0 0 175.231 2.914 50 0 AFAARN CC[C@@H]1CCNc2ccccc21 34540188 343121584 /nfs/dbraw/zinc/12/15/84/343121584.db2.gz VWGKOUAMOLNBMK-SECBINFHSA-N 0 0 161.248 2.996 50 0 AFAARN Cc1cc(C=O)ccc1Br 34562858 343121778 /nfs/dbraw/zinc/12/17/78/343121778.db2.gz YBXGUHGVNUFFJU-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN CC1(C)CCC(=O)c2cc(N)ccc21 34560604 343121875 /nfs/dbraw/zinc/12/18/75/343121875.db2.gz ZQBKNKXDKJMXIR-UHFFFAOYSA-N 0 0 189.258 2.523 50 0 AFAARN Cc1nc(Cl)cc(NCC(C)C)n1 34590096 343122963 /nfs/dbraw/zinc/12/29/63/343122963.db2.gz XJJGVNQSZOQYCO-UHFFFAOYSA-N 0 0 199.685 2.506 50 0 AFAARN COc1cccc2c1C(=O)CC2(C)C 34599573 343123196 /nfs/dbraw/zinc/12/31/96/343123196.db2.gz AQBDPYQXJHXLJT-UHFFFAOYSA-N 0 0 190.242 2.559 50 0 AFAARN CCC1(CC)OC(=O)c2ccccc21 34618782 343123710 /nfs/dbraw/zinc/12/37/10/343123710.db2.gz UPWLZDAZAZFPKZ-UHFFFAOYSA-N 0 0 190.242 2.872 50 0 AFAARN CC1(C)CC(=O)c2cc(F)ccc2O1 34622396 343123866 /nfs/dbraw/zinc/12/38/66/343123866.db2.gz MPJMDEXLUJRBBJ-UHFFFAOYSA-N 0 0 194.205 2.570 50 0 in-vitro AFAARN Cc1cc2ccnc(Cl)c2[nH]1 34632730 343124130 /nfs/dbraw/zinc/12/41/30/343124130.db2.gz XBELQASZFIGCOL-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Clc1cnn(Cc2ccccc2)c1 34740965 343124490 /nfs/dbraw/zinc/12/44/90/343124490.db2.gz MLUFGRKARAWYOR-UHFFFAOYSA-N 0 0 192.649 2.585 50 0 AFAARN Cc1c(C)c2c(c(C)c1O)C[C@H](C)O2 34770357 343125033 /nfs/dbraw/zinc/12/50/33/343125033.db2.gz GPPLHUABFZEVNF-LURJTMIESA-N 0 0 192.258 2.641 50 0 AFAARN Cc1c(C)c2c(c(C)c1O)C[C@@H](C)O2 34770360 343125058 /nfs/dbraw/zinc/12/50/58/343125058.db2.gz GPPLHUABFZEVNF-ZCFIWIBFSA-N 0 0 192.258 2.641 50 0 AFAARN CCC(C)(C)c1ccc(O)c(C=O)c1 34797577 343125190 /nfs/dbraw/zinc/12/51/90/343125190.db2.gz NJIFOIXDBIYGLC-UHFFFAOYSA-N 0 0 192.258 2.892 50 0 AFAARN Cc1ccc(C(F)(F)F)c(O)c1 34768513 343125217 /nfs/dbraw/zinc/12/52/17/343125217.db2.gz JSWFHRPIEPGOOV-UHFFFAOYSA-N 0 0 176.137 2.719 50 0 in-vitro AFAARN CCn1cc(C=O)c2cc(F)ccc21 34925327 343125660 /nfs/dbraw/zinc/12/56/60/343125660.db2.gz XEFQLQZWLMJIGY-UHFFFAOYSA-N 0 0 191.205 2.613 50 0 AFAARN CCn1cc(C=O)c2cccc(C)c21 34925320 343125678 /nfs/dbraw/zinc/12/56/78/343125678.db2.gz UUCNMUHOLSBBBS-UHFFFAOYSA-N 0 0 187.242 2.782 50 0 AFAARN Cc1[nH]c2ccc(C=O)cc2c1C 34928979 343125876 /nfs/dbraw/zinc/12/58/76/343125876.db2.gz DSPUJWRECLSVSG-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 AFAARN CC(C)Nc1c(F)cccc1F 34937877 343125926 /nfs/dbraw/zinc/12/59/26/343125926.db2.gz FQVANLBLXWHZJB-UHFFFAOYSA-N 0 0 171.190 2.785 50 0 AFAARN Cc1cc2c(cc1C)C(=O)CCS2 34975094 343126605 /nfs/dbraw/zinc/12/66/05/343126605.db2.gz GXQKQLKZCVNUHM-UHFFFAOYSA-N 0 0 192.283 2.982 50 0 in-vitro AFAARN Cc1ccc2c(c1C)OCCCC2=O 34974989 343126713 /nfs/dbraw/zinc/12/67/13/343126713.db2.gz FDQIYTHBATUZJQ-UHFFFAOYSA-N 0 0 190.242 2.659 50 0 in-vitro AFAARN Cc1cc(N)ccc1OC(C)(C)C 34978409 343126941 /nfs/dbraw/zinc/12/69/41/343126941.db2.gz YDZYFRZUQHHCBZ-UHFFFAOYSA-N 0 0 179.263 2.755 50 0 AFAARN Cc1cc2c(cc1Cl)C(=O)CC2 35075503 343127444 /nfs/dbraw/zinc/12/74/44/343127444.db2.gz GZWOKGOZBZOPDC-UHFFFAOYSA-N 0 0 180.634 2.777 50 0 AFAARN Cc1ccc(C)c(Cn2ccnc2)c1 35143443 343128914 /nfs/dbraw/zinc/12/89/14/343128914.db2.gz FDJHHJMAFGAERN-UHFFFAOYSA-N 0 0 186.258 2.548 50 0 AFAARN CCC(=O)c1cccc2ccncc12 35269673 343130611 /nfs/dbraw/zinc/13/06/11/343130611.db2.gz FSYLRHYCAKTFQY-UHFFFAOYSA-N 0 0 185.226 2.828 50 0 AFAARN Cc1csc2nc(Cl)ncc12 35270034 343130639 /nfs/dbraw/zinc/13/06/39/343130639.db2.gz MPEUVNBNQLDAON-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN CCC(=O)c1cccc2cnccc12 35269671 343130888 /nfs/dbraw/zinc/13/08/88/343130888.db2.gz KXAHLCOLHKNWHG-UHFFFAOYSA-N 0 0 185.226 2.828 50 0 AFAARN CCC(=O)c1cccc2cccnc12 35269656 343130930 /nfs/dbraw/zinc/13/09/30/343130930.db2.gz IWVMDHNJDOULLZ-UHFFFAOYSA-N 0 0 185.226 2.828 50 0 AFAARN CCC(=O)c1cccc2ncccc12 35269657 343130992 /nfs/dbraw/zinc/13/09/92/343130992.db2.gz ZJYNIPGVGZFHGY-UHFFFAOYSA-N 0 0 185.226 2.828 50 0 AFAARN Cc1c(N)cccc1OC1CCCC1 35283186 343131280 /nfs/dbraw/zinc/13/12/80/343131280.db2.gz KBMNYLKZJZHITK-UHFFFAOYSA-N 0 0 191.274 2.899 50 0 in-vitro AFAARN CCCCSCCOCC 35327455 343132390 /nfs/dbraw/zinc/13/23/90/343132390.db2.gz JNEDIXTZHKYKQT-UHFFFAOYSA-N 0 0 162.298 2.556 50 0 AFAARN Cc1cc2cc(Cl)cnc2[nH]1 35569585 343133171 /nfs/dbraw/zinc/13/31/71/343133171.db2.gz NSEANKJGGQKQEJ-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1cc(Cl)ncc1Cl 35569778 343133357 /nfs/dbraw/zinc/13/33/57/343133357.db2.gz KGQACOJSDXKHTB-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 in-vitro AFAARN CC(C)Oc1cccc([C@H](C)O)c1 35627764 343135114 /nfs/dbraw/zinc/13/51/14/343135114.db2.gz LBNKLYCKUMWXNX-VIFPVBQESA-N 0 0 180.247 2.527 50 0 in-vitro AFAARN Cc1ccc(-c2cccc(C=O)n2)cc1 35630134 343135159 /nfs/dbraw/zinc/13/51/59/343135159.db2.gz ZZYKCCNEQFURQX-UHFFFAOYSA-N 0 0 197.237 2.870 50 0 AFAARN Cc1c(N)cccc1COC(C)(C)C 35649456 343135164 /nfs/dbraw/zinc/13/51/64/343135164.db2.gz AGRRAFIZIRFXQL-UHFFFAOYSA-N 0 0 193.290 2.892 50 0 in-vitro AFAARN CC(C)Oc1cccc([C@@H](C)O)c1 35627763 343135241 /nfs/dbraw/zinc/13/52/41/343135241.db2.gz LBNKLYCKUMWXNX-SECBINFHSA-N 0 0 180.247 2.527 50 0 in-vitro AFAARN Cc1ccc(C(C)C)c2c1C(=O)CO2 35652512 343135470 /nfs/dbraw/zinc/13/54/70/343135470.db2.gz OLGAVOVVLNUVGC-UHFFFAOYSA-N 0 0 190.242 2.694 50 0 in-vitro AFAARN CC(C)[C@H](O)c1ccc(F)c(F)c1 36156495 343140903 /nfs/dbraw/zinc/14/09/03/343140903.db2.gz KNYXACFXBRIOGI-JTQLQIEISA-N 0 0 186.201 2.654 50 0 in-vitro AFAARN CC(C)[C@@H](O)c1ccc(F)c(F)c1 36156497 343140914 /nfs/dbraw/zinc/14/09/14/343140914.db2.gz KNYXACFXBRIOGI-SNVBAGLBSA-N 0 0 186.201 2.654 50 0 in-vitro AFAARN CCCC(=O)c1ccccc1F 36179692 343141694 /nfs/dbraw/zinc/14/16/94/343141694.db2.gz YJGZHRKSGKVZIA-UHFFFAOYSA-N 0 0 166.195 2.809 50 0 in-vitro AFAARN CC(C)Oc1ccc(O)cc1Cl 36198579 343141771 /nfs/dbraw/zinc/14/17/71/343141771.db2.gz QRXMLRXDHINNHL-UHFFFAOYSA-N 0 0 186.638 2.833 50 0 AFAARN Cc1cccc(NC2CCOCC2)c1 36303717 343143474 /nfs/dbraw/zinc/14/34/74/343143474.db2.gz CDCGODQDMMAJPN-UHFFFAOYSA-N 0 0 191.274 2.586 50 0 AFAARN C[C@H]1Cc2cccc(Cl)c2O1 36379902 343144973 /nfs/dbraw/zinc/14/49/73/343144973.db2.gz ZWDZBFAYCSFELE-LURJTMIESA-N 0 0 168.623 2.663 50 0 in-vitro AFAARN CCC(C)(C)NC(=O)c1ccsc1 36397016 343144976 /nfs/dbraw/zinc/14/49/76/343144976.db2.gz ZFYVWVXIZICOMJ-UHFFFAOYSA-N 0 0 197.303 2.667 50 0 AFAARN Cc1cc2ccc(Cl)nc2nc1C 36381080 343145010 /nfs/dbraw/zinc/14/50/10/343145010.db2.gz UGCYTVXGDJABAZ-UHFFFAOYSA-N 0 0 192.649 2.900 50 0 AFAARN Cc1cccc2c3c([nH]c12)C(=O)CCC3 36420442 343145268 /nfs/dbraw/zinc/14/52/68/343145268.db2.gz MYXBAASANSTUBM-UHFFFAOYSA-N 0 0 199.253 2.995 50 0 in-vitro AFAARN CC(C)c1ccc2c(c1)C(=O)CCO2 36438354 343145456 /nfs/dbraw/zinc/14/54/56/343145456.db2.gz MLPVSWHFLUXLDB-UHFFFAOYSA-N 0 0 190.242 2.775 50 0 in-vitro AFAARN Cc1cc(C)c(/C=C/CO)c(C)c1 36455978 343145870 /nfs/dbraw/zinc/14/58/70/343145870.db2.gz BVUVTKNRNIVRRY-SNAWJCMRSA-N 0 0 176.259 2.617 50 0 in-vitro AFAARN Cc1cc(C)c(Cl)c(C=O)c1 36532842 343146622 /nfs/dbraw/zinc/14/66/22/343146622.db2.gz YQIJSPJSDUXDLH-UHFFFAOYSA-N 0 0 168.623 2.769 50 0 AFAARN Cc1cc2ncccc2nc1Cl 36652414 343146646 /nfs/dbraw/zinc/14/66/46/343146646.db2.gz ZLMWTBCPHZEGLU-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN Cc1ccc(OCc2ccccc2)nc1 36532841 343146807 /nfs/dbraw/zinc/14/68/07/343146807.db2.gz WSNVIUZAXLTSLK-UHFFFAOYSA-N 0 0 199.253 2.969 50 0 in-vitro AFAARN Cc1cc(C=O)c(C)cc1Cl 36532729 343146838 /nfs/dbraw/zinc/14/68/38/343146838.db2.gz OIGSQHBNPDFERB-UHFFFAOYSA-N 0 0 168.623 2.769 50 0 AFAARN Cc1ccc(Cl)c2c1C(=O)CCO2 36669618 343147149 /nfs/dbraw/zinc/14/71/49/343147149.db2.gz DLVFGPLZDMJAEP-UHFFFAOYSA-N 0 0 196.633 2.614 50 0 in-vitro AFAARN Cc1nc(Cl)cc(C(C)(C)C)n1 36755657 343149082 /nfs/dbraw/zinc/14/90/82/343149082.db2.gz BJVQICAUCNKUNU-UHFFFAOYSA-N 0 0 184.670 2.736 50 0 AFAARN CCc1nc(Cl)cc(C(C)C)n1 36755729 343149199 /nfs/dbraw/zinc/14/91/99/343149199.db2.gz XJHQTCPKAMHTHF-UHFFFAOYSA-N 0 0 184.670 2.816 50 0 AFAARN CC[C@H](C)Oc1cccc(O)c1 36896979 343153131 /nfs/dbraw/zinc/15/31/31/343153131.db2.gz HNXVJJAJNHHWGM-QMMMGPOBSA-N 0 0 166.220 2.570 50 0 AFAARN CC(C)c1nn(C(C)(C)C)cc1C=O 36894352 343153481 /nfs/dbraw/zinc/15/34/81/343153481.db2.gz MPPCXNRZUVYJII-UHFFFAOYSA-N 0 0 194.278 2.574 50 0 in-vitro AFAARN Cc1cc(C)c2c(c1)OCCCC2=O 36928523 343155095 /nfs/dbraw/zinc/15/50/95/343155095.db2.gz RZHSEQANTBKWTE-UHFFFAOYSA-N 0 0 190.242 2.659 50 0 AFAARN Cc1c(C2CCCCC2)noc1N 36937146 343155194 /nfs/dbraw/zinc/15/51/94/343155194.db2.gz FUUBXBCVVUYQMO-UHFFFAOYSA-N 0 0 180.251 2.613 50 0 in-vitro AFAARN Cc1cc(C)c2c(c1C)OCCC2=O 36928532 343155198 /nfs/dbraw/zinc/15/51/98/343155198.db2.gz GADBCKYQDPZHNJ-UHFFFAOYSA-N 0 0 190.242 2.577 50 0 AFAARN Cc1nnc(-c2cc3ccccc3o2)[nH]1 36960777 343156445 /nfs/dbraw/zinc/15/64/45/343156445.db2.gz XSNOXKJBTCOEGP-UHFFFAOYSA-N 0 0 199.213 2.526 50 0 AFAARN CC[C@H](C)Oc1ccc(N)cc1F 37064859 343158133 /nfs/dbraw/zinc/15/81/33/343158133.db2.gz JUYTUDXINSJQTR-ZETCQYMHSA-N 0 0 183.226 2.585 50 0 AFAARN CN(c1ccccc1N)C1CCCC1 37084006 343159250 /nfs/dbraw/zinc/15/92/50/343159250.db2.gz CIERFURFTWJJLF-UHFFFAOYSA-N 0 0 190.290 2.648 50 0 in-vitro AFAARN Cc1ccc(NCC2CC2)cc1F 37118312 343160307 /nfs/dbraw/zinc/16/03/07/343160307.db2.gz BLYZQCBILRNZEF-UHFFFAOYSA-N 0 0 179.238 2.956 50 0 AFAARN CCC(CC)Nc1ccccc1CO 37133878 343161143 /nfs/dbraw/zinc/16/11/43/343161143.db2.gz LUBCCWSWMRNVQF-UHFFFAOYSA-N 0 0 193.290 2.779 50 0 AFAARN Cc1c([C@H](C)O)oc2ccccc12 37180284 343162079 /nfs/dbraw/zinc/16/20/79/343162079.db2.gz HHTGFYRSBJVIAW-QMMMGPOBSA-N 0 0 176.215 2.795 50 0 in-vitro AFAARN CCSCC(=O)c1ccc(C)cc1 37353176 343165901 /nfs/dbraw/zinc/16/59/01/343165901.db2.gz IKEWLQMEMQSQKF-UHFFFAOYSA-N 0 0 194.299 2.931 50 0 AFAARN CCSCC(=O)c1ccccc1F 37353180 343165927 /nfs/dbraw/zinc/16/59/27/343165927.db2.gz OLRJBZYEYNOJQN-UHFFFAOYSA-N 0 0 198.262 2.762 50 0 AFAARN CCSCC(=O)c1cccc(F)c1 37353157 343165967 /nfs/dbraw/zinc/16/59/67/343165967.db2.gz WYVDXVSOYFBPJU-UHFFFAOYSA-N 0 0 198.262 2.762 50 0 AFAARN CC[C@@]1(O)C[C@@H](C)CC(C)(C)C1 37375537 343166252 /nfs/dbraw/zinc/16/62/52/343166252.db2.gz YGFGIINUFVLBLJ-GXSJLCMTSA-N 0 0 170.296 2.974 50 0 AFAARN CC[C@]1(O)C[C@H](C)CC(C)(C)C1 37375531 343166419 /nfs/dbraw/zinc/16/64/19/343166419.db2.gz YGFGIINUFVLBLJ-KOLCDFICSA-N 0 0 170.296 2.974 50 0 AFAARN CC[C@@]1(O)C[C@H](C)CC(C)(C)C1 37375533 343166495 /nfs/dbraw/zinc/16/64/95/343166495.db2.gz YGFGIINUFVLBLJ-MWLCHTKSSA-N 0 0 170.296 2.974 50 0 AFAARN CC[C@]1(O)C[C@@H](C)CC(C)(C)C1 37375535 343166605 /nfs/dbraw/zinc/16/66/05/343166605.db2.gz YGFGIINUFVLBLJ-ONGXEEELSA-N 0 0 170.296 2.974 50 0 AFAARN CCCCN(C)c1ccc(C)cc1N 37401160 343167795 /nfs/dbraw/zinc/16/77/95/343167795.db2.gz DIFSYCWGWHAFRF-UHFFFAOYSA-N 0 0 192.306 2.814 50 0 AFAARN CCCC(=O)c1ccsc1 37464048 343169092 /nfs/dbraw/zinc/16/90/92/343169092.db2.gz BBHQDWLWFUEEIA-UHFFFAOYSA-N 0 0 154.234 2.731 50 0 in-vitro AFAARN Cc1cccc(C(=O)c2ccccn2)c1 37463994 343169136 /nfs/dbraw/zinc/16/91/36/343169136.db2.gz GEPRZBNXNHEPSJ-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Cc1cccc(C(=O)C(C)C)c1 37464209 343169242 /nfs/dbraw/zinc/16/92/42/343169242.db2.gz CAQUKHKBBMXOOH-UHFFFAOYSA-N 0 0 162.232 2.834 50 0 in-vitro AFAARN Cc1cc(Cl)nc(C(C)(C)C)n1 37504358 343172169 /nfs/dbraw/zinc/17/21/69/343172169.db2.gz IJMQRFDXLVDRER-UHFFFAOYSA-N 0 0 184.670 2.736 50 0 in-vitro AFAARN Cc1c(-c2ccccc2)nsc1N 37597621 343172421 /nfs/dbraw/zinc/17/24/21/343172421.db2.gz QPVJZNGLJGQLFQ-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 AFAARN Cc1c[nH]c(-c2ccccc2)c1 37624127 343172555 /nfs/dbraw/zinc/17/25/55/343172555.db2.gz YIAAMAHGPLMCJP-UHFFFAOYSA-N 0 0 157.216 2.990 50 0 AFAARN Cc1c(C=O)ccc2ccccc12 37631495 343172729 /nfs/dbraw/zinc/17/27/29/343172729.db2.gz UZUIHIHIXOLGDL-UHFFFAOYSA-N 0 0 170.211 2.961 50 0 AFAARN CC[C@](C)(O)c1ccc(Cl)cc1 37652471 343172814 /nfs/dbraw/zinc/17/28/14/343172814.db2.gz IACNUIYMPFGNAN-JTQLQIEISA-N 0 0 184.666 2.958 50 0 in-vitro AFAARN Cc1ccc(C(C)C)c(O)c1C=O 37628596 343172870 /nfs/dbraw/zinc/17/28/70/343172870.db2.gz KBHBGCGYQBSXRO-UHFFFAOYSA-N 0 0 178.231 2.637 50 0 AFAARN Cc1ccc2c(N)cccc2c1 37633713 343173053 /nfs/dbraw/zinc/17/30/53/343173053.db2.gz JHQJTDIFWIZURA-UHFFFAOYSA-N 0 0 157.216 2.730 50 0 AFAARN CC(C)SCc1cccc(N)c1 37685275 343173731 /nfs/dbraw/zinc/17/37/31/343173731.db2.gz SNXULZBTGIAFKI-UHFFFAOYSA-N 0 0 181.304 2.910 50 0 in-vitro AFAARN Cc1cnn(-c2cccc(Cl)c2)c1 37676752 343173860 /nfs/dbraw/zinc/17/38/60/343173860.db2.gz NGSXKQICBZZDPW-UHFFFAOYSA-N 0 0 192.649 2.834 50 0 AFAARN CC[C@H](C)Oc1ccc(F)cc1N 37715655 343176543 /nfs/dbraw/zinc/17/65/43/343176543.db2.gz SUSLDRZBJFOFBF-ZETCQYMHSA-N 0 0 183.226 2.585 50 0 AFAARN CC[C@H](C)Oc1ccc(N)cc1C 37715597 343176642 /nfs/dbraw/zinc/17/66/42/343176642.db2.gz CHOTWILILQVKLU-VIFPVBQESA-N 0 0 179.263 2.755 50 0 AFAARN CCCCCc1cccnc1 37866093 343179020 /nfs/dbraw/zinc/17/90/20/343179020.db2.gz WPFPTAWUHHGUDQ-UHFFFAOYSA-N 0 0 149.237 2.814 50 0 endogenous,in-man AFAARN CSCCC(=O)c1ccc(F)cc1 38063987 343184041 /nfs/dbraw/zinc/18/40/41/343184041.db2.gz FJKADTZJUFQFGH-UHFFFAOYSA-N 0 0 198.262 2.762 50 0 AFAARN Cc1ccc(-c2cccnc2)cc1N 38068916 343184044 /nfs/dbraw/zinc/18/40/44/343184044.db2.gz VNUUVUIUKJVWMS-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN Cc1cccc(-c2cnc(N)s2)c1 38069128 343184116 /nfs/dbraw/zinc/18/41/16/343184116.db2.gz RRLCBATXGIBNIH-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1coc2ccc(F)cc12 38234631 343185998 /nfs/dbraw/zinc/18/59/98/343185998.db2.gz LZVAHYZQDSUVNN-UHFFFAOYSA-N 0 0 150.152 2.880 50 0 AFAARN Cc1ccc2nc(Cl)ccc2n1 38301691 343187020 /nfs/dbraw/zinc/18/70/20/343187020.db2.gz DWSSCIABGWUPBY-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN CCc1nc(-c2ccc(C)cc2)no1 38536955 343188808 /nfs/dbraw/zinc/18/88/08/343188808.db2.gz UAOUFKKDOFRILC-UHFFFAOYSA-N 0 0 188.230 2.607 50 0 in-vitro AFAARN C[C@H](NC=O)c1ccc2ccccc2c1 38534581 343188872 /nfs/dbraw/zinc/18/88/72/343188872.db2.gz UAKUACVJZBWEFO-JTQLQIEISA-N 0 0 199.253 2.647 50 0 AFAARN CC(C)Nc1ncc(Cl)cc1F 38536974 343188923 /nfs/dbraw/zinc/18/89/23/343188923.db2.gz NNDDFTIBEZAVDU-UHFFFAOYSA-N 0 0 188.633 2.694 50 0 in-vitro AFAARN Cc1c(N)cc(C(F)(F)F)cc1F 38537102 343188954 /nfs/dbraw/zinc/18/89/54/343188954.db2.gz JYRUHDAZCPLTPT-UHFFFAOYSA-N 0 0 193.143 2.735 50 0 AFAARN Cc1cc(F)cc2cccnc12 38537496 343188995 /nfs/dbraw/zinc/18/89/95/343188995.db2.gz MKRNDEDVTKRERI-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN Cc1c(O)cccc1C(F)(F)F 38529673 343189055 /nfs/dbraw/zinc/18/90/55/343189055.db2.gz VTKJXOXHZAEQQU-UHFFFAOYSA-N 0 0 176.137 2.719 50 0 AFAARN Cc1nc(Cl)c2cc(F)ccc2n1 38534269 343189109 /nfs/dbraw/zinc/18/91/09/343189109.db2.gz GVNJOQDCIFAIOG-UHFFFAOYSA-N 0 0 196.612 2.731 50 0 AFAARN Cc1cc(C)c2cc3c(nc2c1)NCC3 38541288 343189245 /nfs/dbraw/zinc/18/92/45/343189245.db2.gz FPMWUJAKSDCVOH-UHFFFAOYSA-N 0 0 198.269 2.820 50 0 AFAARN C[C@H](CCO)c1c[nH]c2ccccc12 38643880 343189805 /nfs/dbraw/zinc/18/98/05/343189805.db2.gz DBLCQDJUAPOYPD-SECBINFHSA-N 0 0 189.258 2.654 50 0 in-vitro AFAARN CC1(C)[C@H]2CC[C@](C)(C2)[C@@]1(C)O 38612052 343189914 /nfs/dbraw/zinc/18/99/14/343189914.db2.gz AJVKAPQCJKEUSG-GDPRMGEGSA-N 0 0 168.280 2.584 50 0 AFAARN CC1(C)C=Cc2sccc2O1 38665543 343190321 /nfs/dbraw/zinc/19/03/21/343190321.db2.gz JIVGFTRLLYSYQT-UHFFFAOYSA-N 0 0 166.245 2.932 50 0 in-vitro AFAARN C[C@H]1CCCN(C(=O)OC(C)(C)C)C1 38812408 343191038 /nfs/dbraw/zinc/19/10/38/343191038.db2.gz PKLWMIBESIUEIV-VIFPVBQESA-N 0 0 199.294 2.653 50 0 in-vitro AFAARN CC1(C)C(=O)C[C@@H]1c1ccccc1 38892349 343191937 /nfs/dbraw/zinc/19/19/37/343191937.db2.gz RQFJJICAYZMXDO-SNVBAGLBSA-N 0 0 174.243 2.769 50 0 in-vitro AFAARN Cc1ccc(N)c(Cl)c1C 38887950 343191990 /nfs/dbraw/zinc/19/19/90/343191990.db2.gz DHHUBEJZMCSLFT-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 AFAARN CC1(C)C(=O)C[C@H]1c1ccccc1 38892348 343192013 /nfs/dbraw/zinc/19/20/13/343192013.db2.gz RQFJJICAYZMXDO-JTQLQIEISA-N 0 0 174.243 2.769 50 0 in-vitro AFAARN C[C@H]1CSc2ccccc2N1 39017441 343192901 /nfs/dbraw/zinc/19/29/01/343192901.db2.gz OFUZAVQYAIEYET-ZETCQYMHSA-N 0 0 165.261 2.593 50 0 in-vitro AFAARN CC(C)[C@H]1CCC(=O)C[C@@H]1C 39103289 343198429 /nfs/dbraw/zinc/19/84/29/343198429.db2.gz IBFKCSXNSLCITI-WCBMZHEXSA-N 0 0 154.253 2.648 50 0 in-vitro AFAARN CC(C)c1ccc(N)c(F)c1 39103220 343198507 /nfs/dbraw/zinc/19/85/07/343198507.db2.gz UHLWQRYLMMKFRU-UHFFFAOYSA-N 0 0 153.200 2.531 50 0 AFAARN CCc1ccc2cnccc2c1 39119773 343202068 /nfs/dbraw/zinc/20/20/68/343202068.db2.gz ZJRSNRBJQIBSIW-UHFFFAOYSA-N 0 0 157.216 2.797 50 0 in-vitro AFAARN Cc1cc(C)c2ccncc2c1 39119723 343202102 /nfs/dbraw/zinc/20/21/02/343202102.db2.gz OIJHQDWRJQFWQI-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 in-vitro AFAARN Cc1cc(Cl)cc2nccnc12 39121585 343202499 /nfs/dbraw/zinc/20/24/99/343202499.db2.gz YBGGRLFPJLCULX-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN CCc1cc2ccc(N)cc2o1 39136424 343204514 /nfs/dbraw/zinc/20/45/14/343204514.db2.gz ZXJZJNXDFVCIRN-UHFFFAOYSA-N 0 0 161.204 2.577 50 0 AFAARN Cc1ccc(C)c2oc(C=O)cc12 39147853 343204940 /nfs/dbraw/zinc/20/49/40/343204940.db2.gz DOPXXMXFFWRALW-UHFFFAOYSA-N 0 0 174.199 2.862 50 0 AFAARN Cc1nc2cc(Cl)c(C)cc2[nH]1 39168568 343205029 /nfs/dbraw/zinc/20/50/29/343205029.db2.gz DIYFYTRPWDXBDY-UHFFFAOYSA-N 0 0 180.638 2.833 50 0 in-vitro AFAARN Cc1cccnc1C(=O)c1ccccc1 39203318 343205870 /nfs/dbraw/zinc/20/58/70/343205870.db2.gz PNFHBTVWEDYLGB-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Cc1cc(N)cc(C)c1Cl 39218312 343206709 /nfs/dbraw/zinc/20/67/09/343206709.db2.gz MSICOAYELJUIIN-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 in-vitro AFAARN CCc1c[nH]c2ccc(OC)cc12 39234508 343207023 /nfs/dbraw/zinc/20/70/23/343207023.db2.gz WBXDOYUGTWZQBA-UHFFFAOYSA-N 0 0 175.231 2.739 50 0 in-vitro AFAARN Cc1ccc(OCc2ccccc2)cn1 39225580 343207090 /nfs/dbraw/zinc/20/70/90/343207090.db2.gz LITBZZXFIKNSSH-UHFFFAOYSA-N 0 0 199.253 2.969 50 0 AFAARN CC(C)(O)C(C)(C)c1ccccc1 39234196 343207145 /nfs/dbraw/zinc/20/71/45/343207145.db2.gz UJJMXXBYYNZGLE-UHFFFAOYSA-N 0 0 178.275 2.735 50 0 AFAARN CCOC(OCC)C1=CCCCC1 39244498 343207891 /nfs/dbraw/zinc/20/78/91/343207891.db2.gz OMPCPTLXEPZMBY-UHFFFAOYSA-N 0 0 184.279 2.886 50 0 AFAARN C[C@H]1C(=O)CC[C@H]1c1ccccc1 39248820 343208027 /nfs/dbraw/zinc/20/80/27/343208027.db2.gz UXTDNGANGCBAHL-MWLCHTKSSA-N 0 0 174.243 2.769 50 0 biogenic AFAARN CC1=NN=C(c2ccccc2)C1(C)C 39253367 343208341 /nfs/dbraw/zinc/20/83/41/343208341.db2.gz UPLOVBMAYBTYAQ-UHFFFAOYSA-N 0 0 186.258 2.891 50 0 AFAARN Cc1cccc([C@H](O)C(F)(F)F)c1 39257984 343208670 /nfs/dbraw/zinc/20/86/70/343208670.db2.gz MTCMVMYGHLVKTA-QMMMGPOBSA-N 0 0 190.164 2.591 50 0 AFAARN Cc1csc2c(N)cccc12 39263866 343208953 /nfs/dbraw/zinc/20/89/53/343208953.db2.gz SXRKWRFCPDCXRD-UHFFFAOYSA-N 0 0 163.245 2.792 50 0 AFAARN CC1(C)C(=O)Nc2ccc(Cl)cc21 39270048 343209418 /nfs/dbraw/zinc/20/94/18/343209418.db2.gz IGGUFOCFQMEIGO-UHFFFAOYSA-N 0 0 195.649 2.570 50 0 in-vitro AFAARN CCCN(N=O)c1ccccc1 39343436 343211113 /nfs/dbraw/zinc/21/11/13/343211113.db2.gz NAUHUTWNLSBKCR-UHFFFAOYSA-N 0 0 164.208 2.584 50 0 AFAARN CCC(=O)c1cccc(Cl)c1O 39377762 343211466 /nfs/dbraw/zinc/21/14/66/343211466.db2.gz GMFWHBJASTVOFN-UHFFFAOYSA-N 0 0 184.622 2.638 50 0 in-vitro AFAARN CC(C)Cc1cccs1 40433850 343217747 /nfs/dbraw/zinc/21/77/47/343217747.db2.gz QZNOAPDUAPUERP-UHFFFAOYSA-N 0 0 140.251 2.947 50 0 AFAARN CCCC(CCC)OC(C)=O 39406871 343211867 /nfs/dbraw/zinc/21/18/67/343211867.db2.gz JPXGPRBLTIYFQG-UHFFFAOYSA-N 0 0 158.241 2.518 50 0 AFAARN CCC(=O)c1ccc(OC)cc1C 39408103 343212150 /nfs/dbraw/zinc/21/21/50/343212150.db2.gz UOYQXLFNCLUVBD-UHFFFAOYSA-N 0 0 178.231 2.596 50 0 AFAARN Cc1noc(-c2ccc(Cl)cc2)n1 39411143 343212374 /nfs/dbraw/zinc/21/23/74/343212374.db2.gz CTGIPJXADDXHCT-UHFFFAOYSA-N 0 0 194.621 2.698 50 0 AFAARN CC1(C)CC(=O)[C@H](F)C(C)(C)C1 39426526 343212537 /nfs/dbraw/zinc/21/25/37/343212537.db2.gz SZZGHHZYWKBRIY-QMMMGPOBSA-N 0 0 172.243 2.740 50 0 AFAARN Cc1cc(N)ccc1-c1ccncc1 39428183 343212594 /nfs/dbraw/zinc/21/25/94/343212594.db2.gz XKXJJJZNTFAXFH-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN CC1(C)CC(=O)[C@@H](F)C(C)(C)C1 39426528 343212645 /nfs/dbraw/zinc/21/26/45/343212645.db2.gz SZZGHHZYWKBRIY-MRVPVSSYSA-N 0 0 172.243 2.740 50 0 AFAARN CC1(C)CCNc2ccccc21 39425822 343212697 /nfs/dbraw/zinc/21/26/97/343212697.db2.gz WDLBKPHWHMIYNG-UHFFFAOYSA-N 0 0 161.248 2.780 50 0 in-vitro AFAARN CCc1[nH]c2ccccc2c1C=O 39630823 343213258 /nfs/dbraw/zinc/21/32/58/343213258.db2.gz VQUBLYCYPFBXNA-UHFFFAOYSA-N 0 0 173.215 2.543 50 0 AFAARN Cc1ccc(N)c(Cl)c1Cl 39643367 343213638 /nfs/dbraw/zinc/21/36/38/343213638.db2.gz YAPLMJQCTRFXQZ-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 in-vitro AFAARN Cc1ccc(Nc2ncccn2)cc1 40161634 343215201 /nfs/dbraw/zinc/21/52/01/343215201.db2.gz MUYMBRUDOKZGMW-UHFFFAOYSA-N 0 0 185.230 2.529 50 0 in-vitro AFAARN C[C@H]1CCCC[C@H]1C 40135784 343215203 /nfs/dbraw/zinc/21/52/03/343215203.db2.gz KVZJLSYJROEPSQ-OCAPTIKFSA-N 0 0 112.216 2.833 50 0 biogenic,in-vitro AFAARN Cc1ccc(NC(=O)C(C)C)cc1F 40160604 343215375 /nfs/dbraw/zinc/21/53/75/343215375.db2.gz BDYBPZLXZHYHOZ-UHFFFAOYSA-N 0 0 195.237 2.729 50 0 AFAARN CN(C(=O)C1CCC1)C1CCCCC1 40161635 343215401 /nfs/dbraw/zinc/21/54/01/343215401.db2.gz GGYXZWWOJNNSJB-UHFFFAOYSA-N 0 0 195.306 2.578 50 0 AFAARN Cc1[nH]c2c(Cl)cccc2c1C=O 40165670 343215424 /nfs/dbraw/zinc/21/54/24/343215424.db2.gz RWGLFHTTZBZNMZ-UHFFFAOYSA-N 0 0 193.633 2.942 50 0 in-vitro AFAARN Cc1ccc(Cl)cc1[C@H](C)O 40165639 343215492 /nfs/dbraw/zinc/21/54/92/343215492.db2.gz NVDCQPZPKZXHMI-ZETCQYMHSA-N 0 0 170.639 2.702 50 0 AFAARN Cc1ccc(-c2ccncc2)cc1N 40231653 343216082 /nfs/dbraw/zinc/21/60/82/343216082.db2.gz OSCQHDWIGRRRNY-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 in-vitro AFAARN Cc1n[nH]c2ccc(Cl)cc12 40448521 343218168 /nfs/dbraw/zinc/21/81/68/343218168.db2.gz UCXGCJNTVZAVLG-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1ccc(-c2cc[nH]n2)c(C)c1 40448117 343218241 /nfs/dbraw/zinc/21/82/41/343218241.db2.gz UKEFGCQNAHGBTE-UHFFFAOYSA-N 0 0 172.231 2.694 50 0 AFAARN Cc1cc(C)n(C2CCCC2)n1 40445279 343218282 /nfs/dbraw/zinc/21/82/82/343218282.db2.gz QPNRTQFQIWQACI-UHFFFAOYSA-N 0 0 164.252 2.615 50 0 AFAARN Cc1cccc2c(Cl)ncnc12 40448078 343218303 /nfs/dbraw/zinc/21/83/03/343218303.db2.gz UTBDPFFXKANFFT-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN C[C@H]1Cc2cc(Cl)ccc2C1=O 40442714 343218324 /nfs/dbraw/zinc/21/83/24/343218324.db2.gz RNMXBENXOQYACE-LURJTMIESA-N 0 0 180.634 2.715 50 0 AFAARN CCn1nc(C(F)(F)F)cc1Cl 40448061 343218396 /nfs/dbraw/zinc/21/83/96/343218396.db2.gz MHTSOARHEKSWRX-UHFFFAOYSA-N 0 0 198.575 2.575 50 0 AFAARN Cc1ccc([C@@H](N)C(F)(F)F)cc1 40448726 343218684 /nfs/dbraw/zinc/21/86/84/343218684.db2.gz UXPQTBRCSUZWOK-MRVPVSSYSA-N 0 0 189.180 2.557 50 0 in-vitro AFAARN Cc1ccc([C@H](N)C(F)(F)F)cc1 40448725 343218932 /nfs/dbraw/zinc/21/89/32/343218932.db2.gz UXPQTBRCSUZWOK-QMMMGPOBSA-N 0 0 189.180 2.557 50 0 in-vitro AFAARN Cc1ccn(-c2ccc(Cl)cc2)n1 40456636 343219105 /nfs/dbraw/zinc/21/91/05/343219105.db2.gz PFUGSJQNCXAWQX-UHFFFAOYSA-N 0 0 192.649 2.834 50 0 in-vitro AFAARN Cc1cc(C=O)ccc1OC(C)C 40571726 343220117 /nfs/dbraw/zinc/22/01/17/343220117.db2.gz KZJHTRBYWPKCCX-UHFFFAOYSA-N 0 0 178.231 2.595 50 0 in-vitro AFAARN CCC(CC)Nc1cccc(F)n1 40711868 343221300 /nfs/dbraw/zinc/22/13/00/343221300.db2.gz ACMNQSZELIKEOK-UHFFFAOYSA-N 0 0 182.242 2.821 50 0 AFAARN CCCCCNc1cccc(F)n1 40711903 343221427 /nfs/dbraw/zinc/22/14/27/343221427.db2.gz YZMVKUBKIDDBLZ-UHFFFAOYSA-N 0 0 182.242 2.823 50 0 AFAARN CCC(CC)n1nc(C)cc1C 40931877 343224890 /nfs/dbraw/zinc/22/48/90/343224890.db2.gz ZUVMDNRIGVNZEX-UHFFFAOYSA-N 0 0 166.268 2.861 50 0 AFAARN Cc1ccc2[nH]c(C3CC3)nc2c1 41043045 343226182 /nfs/dbraw/zinc/22/61/82/343226182.db2.gz WAASPOBYBJHHGQ-UHFFFAOYSA-N 0 0 172.231 2.749 50 0 AFAARN Cc1cc(-c2ncc[nH]2)ccc1F 41048846 343227300 /nfs/dbraw/zinc/22/73/00/343227300.db2.gz UJHUBRHIBHVESB-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 in-vitro AFAARN Cc1cccc(C)c1OC(F)F 41168499 343230847 /nfs/dbraw/zinc/23/08/47/343230847.db2.gz PNKVCOHWPFOIMT-UHFFFAOYSA-N 0 0 172.174 2.905 50 0 AFAARN Cc1ccc(C)c(OC(F)F)c1 41168500 343231144 /nfs/dbraw/zinc/23/11/44/343231144.db2.gz UVBOURALDIUHOY-UHFFFAOYSA-N 0 0 172.174 2.905 50 0 AFAARN Cc1cc(C(=O)C(C)C)ccc1O 41200312 343231346 /nfs/dbraw/zinc/23/13/46/343231346.db2.gz XUAUEZPWGJEQKU-UHFFFAOYSA-N 0 0 178.231 2.539 50 0 AFAARN C[C@H](O)c1c(F)cccc1Cl 41199012 343231380 /nfs/dbraw/zinc/23/13/80/343231380.db2.gz XOKZEMDWMJPKRO-YFKPBYRVSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN Cc1ccc(O)c(C(=O)C(C)C)c1 41200315 343231528 /nfs/dbraw/zinc/23/15/28/343231528.db2.gz MNZGVFSBFGPHCU-UHFFFAOYSA-N 0 0 178.231 2.539 50 0 AFAARN Cc1ccccc1-c1ccc(N)cn1 41202661 343231878 /nfs/dbraw/zinc/23/18/78/343231878.db2.gz YCRUWTYRPOJCHQ-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN Cc1cc(C(=O)C(C)(C)C)ccc1O 41205871 343232138 /nfs/dbraw/zinc/23/21/38/343232138.db2.gz ZHSYMAZVEFAADQ-UHFFFAOYSA-N 0 0 192.258 2.929 50 0 AFAARN CC[C@@H](O)c1c(F)cccc1Cl 41204347 343232162 /nfs/dbraw/zinc/23/21/62/343232162.db2.gz DNNYTGFHRGABPE-MRVPVSSYSA-N 0 0 188.629 2.923 50 0 in-vitro AFAARN CCCC(=O)c1cc(C)cc(C)c1O 41205940 343232175 /nfs/dbraw/zinc/23/21/75/343232175.db2.gz LZCPICUGPOMPDU-UHFFFAOYSA-N 0 0 192.258 2.992 50 0 AFAARN CC[C@H](O)c1c(F)cccc1Cl 41204345 343232178 /nfs/dbraw/zinc/23/21/78/343232178.db2.gz DNNYTGFHRGABPE-QMMMGPOBSA-N 0 0 188.629 2.923 50 0 in-vitro AFAARN Cc1ccc(O)c(C(=O)CC(C)C)c1 41205870 343232202 /nfs/dbraw/zinc/23/22/02/343232202.db2.gz PQUXEPKDXMBZRM-UHFFFAOYSA-N 0 0 192.258 2.929 50 0 AFAARN Cc1cc(C(=O)CC(C)C)ccc1O 41205869 343232317 /nfs/dbraw/zinc/23/23/17/343232317.db2.gz KDSZUDODQQARLW-UHFFFAOYSA-N 0 0 192.258 2.929 50 0 AFAARN Cc1cc(C)c(O)c(C(=O)C(C)C)c1 41205939 343232338 /nfs/dbraw/zinc/23/23/38/343232338.db2.gz MDHGFOBMXFKZBB-UHFFFAOYSA-N 0 0 192.258 2.848 50 0 AFAARN CCc1ccc(O)c(C(=O)C(C)C)c1 41205944 343232378 /nfs/dbraw/zinc/23/23/78/343232378.db2.gz IDXOBCGOYLVVDL-UHFFFAOYSA-N 0 0 192.258 2.793 50 0 AFAARN Cc1ccc(-c2cc(C=O)ccn2)cc1 41208988 343232532 /nfs/dbraw/zinc/23/25/32/343232532.db2.gz HKSBPMRIFIODEZ-UHFFFAOYSA-N 0 0 197.237 2.870 50 0 AFAARN Cc1cccc(-c2ccc(N)nc2)c1C 41209428 343232537 /nfs/dbraw/zinc/23/25/37/343232537.db2.gz DLOBNMGODHNQOZ-UHFFFAOYSA-N 0 0 198.269 2.948 50 0 in-vitro AFAARN Cc1cc2cnc(Cl)nc2s1 41627606 343235182 /nfs/dbraw/zinc/23/51/82/343235182.db2.gz GEICADMQIPUWHV-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN CC1(C)CNc2ccccc2S1 41581363 343235201 /nfs/dbraw/zinc/23/52/01/343235201.db2.gz QYSQMZALWJWGLW-UHFFFAOYSA-N 0 0 179.288 2.983 50 0 in-vitro AFAARN Cc1cc(F)cc2cc[nH]c12 42689671 343248271 /nfs/dbraw/zinc/24/82/71/343248271.db2.gz ODGJXOWMYWXXJD-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN Cc1cc(Cl)c2cc[nH]c2n1 42689466 343248557 /nfs/dbraw/zinc/24/85/57/343248557.db2.gz KPYXZCLJFKCACT-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN CCCCNc1cccc(Cl)n1 42783847 343249267 /nfs/dbraw/zinc/24/92/67/343249267.db2.gz USTUJGHQNNYOPE-UHFFFAOYSA-N 0 0 184.670 2.947 50 0 AFAARN CC(C)Nc1cccc(Cl)n1 42783856 343249404 /nfs/dbraw/zinc/24/94/04/343249404.db2.gz MXLUWILNJVZECS-UHFFFAOYSA-N 0 0 170.643 2.555 50 0 AFAARN Cc1ccc(OCC2CC2)c(C=O)c1 42784139 343249640 /nfs/dbraw/zinc/24/96/40/343249640.db2.gz MEXVVIPGAWDGMK-UHFFFAOYSA-N 0 0 190.242 2.596 50 0 AFAARN CCc1cc(Cl)c(OC)c(C=O)c1 42784147 343249665 /nfs/dbraw/zinc/24/96/65/343249665.db2.gz RBBOLYJQVGNAJA-UHFFFAOYSA-N 0 0 198.649 2.724 50 0 AFAARN Cc1cc(C=O)ccc1OCC1CC1 42784109 343249811 /nfs/dbraw/zinc/24/98/11/343249811.db2.gz SBXZSQKWZCMHSS-UHFFFAOYSA-N 0 0 190.242 2.596 50 0 in-vitro AFAARN C[C@@]12CSCC13CCC2CC3 43214814 343250394 /nfs/dbraw/zinc/25/03/94/343250394.db2.gz OYFFWYIYVHZELM-KYHHOPLUSA-N 0 0 168.305 2.930 50 0 AFAARN C[C@]12CSCC13CCC2CC3 43214815 343250434 /nfs/dbraw/zinc/25/04/34/343250434.db2.gz OYFFWYIYVHZELM-HWOCKDDLSA-N 0 0 168.305 2.930 50 0 AFAARN CCCC(=O)c1ccnc(Cl)c1 43210595 343250496 /nfs/dbraw/zinc/25/04/96/343250496.db2.gz BRXDZBUHDVURPP-UHFFFAOYSA-N 0 0 183.638 2.718 50 0 AFAARN C[C@@]12CC[C@@H](C3=CCC=C31)[C@@]2(C)CO 43198663 343250503 /nfs/dbraw/zinc/25/05/03/343250503.db2.gz WRSKCLDBYZFEMI-YNEHKIRRSA-N 0 0 190.286 2.671 50 0 AFAARN Cc1cc(C(F)(F)F)cc(=S)[nH]1 43179114 343250512 /nfs/dbraw/zinc/25/05/12/343250512.db2.gz KYYULPWLWVEAPB-UHFFFAOYSA-N 0 0 193.193 2.698 50 0 AFAARN Cc1c(F)cccc1NC(C)C 43319563 343251536 /nfs/dbraw/zinc/25/15/36/343251536.db2.gz ZWPFCAYJUSBNTQ-UHFFFAOYSA-N 0 0 167.227 2.954 50 0 AFAARN Cc1ccc(C(=O)C(C)(C)C)o1 43609013 343256615 /nfs/dbraw/zinc/25/66/15/343256615.db2.gz UOKYXYGDGAXKJT-UHFFFAOYSA-N 0 0 166.220 2.817 50 0 in-vitro AFAARN CC(C)c1ccc2c(c1)C(=O)[C@H](C)O2 43633178 343257374 /nfs/dbraw/zinc/25/73/74/343257374.db2.gz OLUVTZRYCADIKY-QMMMGPOBSA-N 0 0 190.242 2.774 50 0 AFAARN C[C@@]12CC=CC[C@]1(C)CC(=O)C2 43761732 343259125 /nfs/dbraw/zinc/25/91/25/343259125.db2.gz NAJWWFVAXVYPJR-PHIMTYICSA-N 0 0 164.248 2.712 50 0 AFAARN CC[C@H](C)C[C@@H](CC)OC(C)=O 44075690 343259872 /nfs/dbraw/zinc/25/98/72/343259872.db2.gz KCEXFYWUSJAMSL-WCBMZHEXSA-N 0 0 172.268 2.764 50 0 in-vitro AFAARN CC[C@H](C)C[C@H](CC)OC(C)=O 44075694 343260060 /nfs/dbraw/zinc/26/00/60/343260060.db2.gz KCEXFYWUSJAMSL-WPRPVWTQSA-N 0 0 172.268 2.764 50 0 in-vitro AFAARN CC[C@H](C)n1cc(Cl)cn1 47474211 343273296 /nfs/dbraw/zinc/27/32/96/343273296.db2.gz YRQSBDOWXVRSIK-LURJTMIESA-N 0 0 158.632 2.508 50 0 AFAARN CC1=CCC(C)(C)CCC12OCCO2 44143823 343261488 /nfs/dbraw/zinc/26/14/88/343261488.db2.gz KWQPKARXRULCTP-UHFFFAOYSA-N 0 0 196.290 2.886 50 0 AFAARN Cc1ccc(NC2CCC2)cc1 44480164 343266695 /nfs/dbraw/zinc/26/66/95/343266695.db2.gz ASXGIRGREJQHOS-UHFFFAOYSA-N 0 0 161.248 2.959 50 0 AFAARN Cc1nc(C(C)C)sc1[C@@H](C)O 44594115 343267539 /nfs/dbraw/zinc/26/75/39/343267539.db2.gz HELXURPRECQBSH-SSDOTTSWSA-N 0 0 185.292 2.628 50 0 in-vitro AFAARN Cc1nc(C(C)C)sc1[C@H](C)O 44594116 343267752 /nfs/dbraw/zinc/26/77/52/343267752.db2.gz HELXURPRECQBSH-ZETCQYMHSA-N 0 0 185.292 2.628 50 0 in-vitro AFAARN Cc1cc(Cl)cc2c(C=O)c[nH]c12 44700165 343267990 /nfs/dbraw/zinc/26/79/90/343267990.db2.gz UTPKFSUXDCWZKF-UHFFFAOYSA-N 0 0 193.633 2.942 50 0 in-vitro AFAARN Cc1cc2c(Cl)nccc2[nH]1 44713148 343268667 /nfs/dbraw/zinc/26/86/67/343268667.db2.gz GZRNWDOHXHJRDZ-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1cc(C(F)(F)F)ccc1O 44713496 343268862 /nfs/dbraw/zinc/26/88/62/343268862.db2.gz NBZPDMNDTOEKMG-UHFFFAOYSA-N 0 0 176.137 2.719 50 0 in-vitro AFAARN Cc1cc2c(Cl)ccnc2[nH]1 44857673 343270046 /nfs/dbraw/zinc/27/00/46/343270046.db2.gz OFCAZVVESRXGRC-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 AFAARN Cc1ccc(-c2cnccc2C)nc1 45028443 343270447 /nfs/dbraw/zinc/27/04/47/343270447.db2.gz DDPFPXJMZPQTNW-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 AFAARN Cc1ccc(-c2ccnc(C)c2)nc1 45028449 343270463 /nfs/dbraw/zinc/27/04/63/343270463.db2.gz ALFUKBAUFFOYDU-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 AFAARN Cc1ccc(-c2cc(C)ccn2)nc1 45028431 343270478 /nfs/dbraw/zinc/27/04/78/343270478.db2.gz LKEVBJQKGSHJHZ-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 AFAARN Cc1ccnc(-c2ccc(N)cc2)c1 45028454 343270535 /nfs/dbraw/zinc/27/05/35/343270535.db2.gz QFSYHFCJYJBXNC-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN Cc1cc(C(=O)c2ccccc2)ccn1 45038413 343270551 /nfs/dbraw/zinc/27/05/51/343270551.db2.gz XTMVNVYVPNLZIG-UHFFFAOYSA-N 0 0 197.237 2.621 50 0 AFAARN Cc1ccc(-c2ccc(N)cc2)nc1 45028455 343270571 /nfs/dbraw/zinc/27/05/71/343270571.db2.gz OIYGIPFBOIQFDI-UHFFFAOYSA-N 0 0 184.242 2.639 50 0 AFAARN Cc1ccc(-c2ncccc2C)nc1 45028433 343270574 /nfs/dbraw/zinc/27/05/74/343270574.db2.gz SFEVLYYOGYVOPQ-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 AFAARN CCCCC[C@H]1C[C@H]1C(=O)OCC 45027707 343270610 /nfs/dbraw/zinc/27/06/10/343270610.db2.gz JQQVLEPYZJRJBZ-VHSXEESVSA-N 0 0 184.279 2.766 50 0 AFAARN Cc1ccc2c(n1)C(C)(C)CC2 45027877 343270614 /nfs/dbraw/zinc/27/06/14/343270614.db2.gz KCZRDZRKJFJQOT-UHFFFAOYSA-N 0 0 161.248 2.614 50 0 AFAARN CCCCC[C@@H]1C[C@@H]1C(=O)OCC 45027705 343270619 /nfs/dbraw/zinc/27/06/19/343270619.db2.gz JQQVLEPYZJRJBZ-ZJUUUORDSA-N 0 0 184.279 2.766 50 0 AFAARN Cc1ccc(-c2ccc(C)nc2)nc1 45028446 343270624 /nfs/dbraw/zinc/27/06/24/343270624.db2.gz AMXCOIJCCGOHKM-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 AFAARN Cc1ccc(-c2cccc(C)n2)nc1 45028428 343270632 /nfs/dbraw/zinc/27/06/32/343270632.db2.gz UZQWGNYSJZOTNB-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 AFAARN CCCCC[C@@H]1C[C@H]1C(=O)OCC 45027706 343270640 /nfs/dbraw/zinc/27/06/40/343270640.db2.gz JQQVLEPYZJRJBZ-NXEZZACHSA-N 0 0 184.279 2.766 50 0 AFAARN Cc1cccc([C@@H](N)C(F)(F)F)c1 45206689 343271640 /nfs/dbraw/zinc/27/16/40/343271640.db2.gz NOGCTIFPDCHTMB-MRVPVSSYSA-N 0 0 189.180 2.557 50 0 AFAARN Cc1cccc([C@H](N)C(F)(F)F)c1 45206688 343271663 /nfs/dbraw/zinc/27/16/63/343271663.db2.gz NOGCTIFPDCHTMB-QMMMGPOBSA-N 0 0 189.180 2.557 50 0 AFAARN CN(C)c1ccc(O)c2ccccc12 45258790 343272170 /nfs/dbraw/zinc/27/21/70/343272170.db2.gz QTXDOZVNRMLLPN-UHFFFAOYSA-N 0 0 187.242 2.611 50 0 AFAARN Cc1noc(-c2cc3ccccc3[nH]2)n1 45893805 343272883 /nfs/dbraw/zinc/27/28/83/343272883.db2.gz UBDTXYXAWWOYMO-UHFFFAOYSA-N 0 0 199.213 2.526 50 0 AFAARN Cc1ccc2c(Cl)n[nH]c2c1 45921024 343272953 /nfs/dbraw/zinc/27/29/53/343272953.db2.gz MKLANKYFLBMWPO-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1nc(-c2ccccc2)c(N)s1 47843914 343273112 /nfs/dbraw/zinc/27/31/12/343273112.db2.gz BSPLETCHADLYRW-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN Cc1c(F)cccc1OC(F)F 47203278 343273230 /nfs/dbraw/zinc/27/32/30/343273230.db2.gz SJLJZJPOEVOMRT-UHFFFAOYSA-N 0 0 176.137 2.736 50 0 in-vitro AFAARN Cc1nn(CC(C)C)cc1Cl 47474201 343273312 /nfs/dbraw/zinc/27/33/12/343273312.db2.gz TVXDHZRDHFUXNI-UHFFFAOYSA-N 0 0 172.659 2.501 50 0 AFAARN Cc1cc(C)c2[nH]c3c(c2c1)CCC3=O 49538516 343275650 /nfs/dbraw/zinc/27/56/50/343275650.db2.gz KMKYXIFZQHHKHB-UHFFFAOYSA-N 0 0 199.253 2.914 50 0 AFAARN Cc1cccc(F)c1Br 49581118 343276090 /nfs/dbraw/zinc/27/60/90/343276090.db2.gz FYCXRRYRNRDSRM-UHFFFAOYSA-N 0 0 189.027 2.897 50 0 AFAARN Cc1cc(Cl)nc(C)c1C 49584928 343276134 /nfs/dbraw/zinc/27/61/34/343276134.db2.gz NKSUTZRHLFWMMT-UHFFFAOYSA-N 0 0 155.628 2.660 50 0 in-vitro AFAARN CC(C)Oc1ccc(N)c(Cl)c1 50470678 343283170 /nfs/dbraw/zinc/28/31/70/343283170.db2.gz BLFQSAFYGNQJQR-UHFFFAOYSA-N 0 0 185.654 2.709 50 0 in-vitro AFAARN CCc1nc(Cl)c2ccsc2n1 50790767 343285840 /nfs/dbraw/zinc/28/58/40/343285840.db2.gz PKCDEKLEICRQKQ-UHFFFAOYSA-N 0 0 198.678 2.907 50 0 in-vitro AFAARN CC(C)Oc1cc(Cl)ccc1N 51608980 343290517 /nfs/dbraw/zinc/29/05/17/343290517.db2.gz IIBDGXBTHGJVKQ-UHFFFAOYSA-N 0 0 185.654 2.709 50 0 AFAARN Cc1cc(C)c(O)c(C(=O)C2CC2)c1 52068520 343299484 /nfs/dbraw/zinc/29/94/84/343299484.db2.gz FWTNMXBAZOVHKJ-UHFFFAOYSA-N 0 0 190.242 2.602 50 0 AFAARN Cc1cccc2oc(Cl)nc12 52066144 343299528 /nfs/dbraw/zinc/29/95/28/343299528.db2.gz ASUINKKWQLZQJB-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN CCc1ccc(O)c(C(=O)C2CC2)c1 52068512 343299613 /nfs/dbraw/zinc/29/96/13/343299613.db2.gz DGNAJVAWILDFLL-UHFFFAOYSA-N 0 0 190.242 2.547 50 0 AFAARN Cc1cc2oc(N)nc2c(C)c1Cl 52066092 343299720 /nfs/dbraw/zinc/29/97/20/343299720.db2.gz QLEGPUJHPMJYGB-UHFFFAOYSA-N 0 0 196.637 2.680 50 0 AFAARN Cc1cccnc1C(=O)C(C)(C)C 52231657 343302604 /nfs/dbraw/zinc/30/26/04/343302604.db2.gz KBGILPXYOWNCLD-UHFFFAOYSA-N 0 0 177.247 2.619 50 0 AFAARN CCCCNc1cc(C)nc(Cl)n1 52814249 343307386 /nfs/dbraw/zinc/30/73/86/343307386.db2.gz KWIGZAFWRAKRCQ-UHFFFAOYSA-N 0 0 199.685 2.650 50 0 AFAARN CCSc1cc(C)nc(Cl)n1 52815165 343307437 /nfs/dbraw/zinc/30/74/37/343307437.db2.gz IJQDQAMQFZZLLX-UHFFFAOYSA-N 0 0 188.683 2.550 50 0 AFAARN O=Cc1ccc(C2CC2)cc1F 52886461 343311448 /nfs/dbraw/zinc/31/14/48/343311448.db2.gz PLPWSFSUARCDIM-UHFFFAOYSA-N 0 0 164.179 2.516 50 0 AFAARN O=Cc1cc(C2CC2)ccc1F 52886462 343311611 /nfs/dbraw/zinc/31/16/11/343311611.db2.gz AMRKZTVUPLMVHI-UHFFFAOYSA-N 0 0 164.179 2.516 50 0 AFAARN CCc1ccccc1N[C@@H](C)COC 53172300 343313145 /nfs/dbraw/zinc/31/31/45/343313145.db2.gz PZOZERIYQDVYMZ-JTQLQIEISA-N 0 0 193.290 2.696 50 0 AFAARN CCc1cccc(N[C@@H](C)COC)c1 53172319 343313230 /nfs/dbraw/zinc/31/32/30/343313230.db2.gz LCOYTDAOAOAHCI-JTQLQIEISA-N 0 0 193.290 2.696 50 0 AFAARN CCc1ccccc1N[C@H](C)COC 53172302 343313255 /nfs/dbraw/zinc/31/32/55/343313255.db2.gz PZOZERIYQDVYMZ-SNVBAGLBSA-N 0 0 193.290 2.696 50 0 AFAARN Cc1cccc(C(C)(C)O)c1C 53328336 343314152 /nfs/dbraw/zinc/31/41/52/343314152.db2.gz LYAYPVCAAQCSGB-UHFFFAOYSA-N 0 0 164.248 2.531 50 0 in-vitro AFAARN CCC(=O)CC1CCCCC1 53765661 343316188 /nfs/dbraw/zinc/31/61/88/343316188.db2.gz ZICCKEFQTCBFAO-UHFFFAOYSA-N 0 0 154.253 2.936 50 0 AFAARN Cc1cc(Cl)c2c(c1)C(=O)CCO2 54348714 343321703 /nfs/dbraw/zinc/32/17/03/343321703.db2.gz OCPFNJOQGNFLGU-UHFFFAOYSA-N 0 0 196.633 2.614 50 0 AFAARN CCC1(O)CCC(C(C)C)CC1 54557293 343325733 /nfs/dbraw/zinc/32/57/33/343325733.db2.gz YOXSJWMIWOKSKT-UHFFFAOYSA-N 0 0 170.296 2.974 50 0 AFAARN Cc1[nH]c2c(c1C)C(=O)CC(C)(C)C2 55104141 343333838 /nfs/dbraw/zinc/33/38/38/343333838.db2.gz PKIRFWIXLAQIBW-UHFFFAOYSA-N 0 0 191.274 2.787 50 0 AFAARN CCc1cc(F)cc(F)c1 55161304 343334178 /nfs/dbraw/zinc/33/41/78/343334178.db2.gz PFINYKRPUJCMCT-UHFFFAOYSA-N 0 0 142.148 2.527 50 0 AFAARN Cc1cc(C)c2c(c1)CC=C2 55168342 343334524 /nfs/dbraw/zinc/33/45/24/343334524.db2.gz KIEPLAOSYPLFEI-UHFFFAOYSA-N 0 0 144.217 2.873 50 0 AFAARN Cc1cc(C(F)(F)F)cc(C)c1N 57218551 343336592 /nfs/dbraw/zinc/33/65/92/343336592.db2.gz AKHBCRYOUZZLGV-UHFFFAOYSA-N 0 0 189.180 2.904 50 0 AFAARN CC(C)c1nc(Cl)cc(Cl)n1 58048926 343338784 /nfs/dbraw/zinc/33/87/84/343338784.db2.gz GZRKQOQFSXBYTB-UHFFFAOYSA-N 0 0 191.061 2.907 50 0 AFAARN CC[C@@H]1CCCCN1C(=O)C1CCC1 58282499 343339203 /nfs/dbraw/zinc/33/92/03/343339203.db2.gz DLZDWEUVWLWFOC-LLVKDONJSA-N 0 0 195.306 2.578 50 0 AFAARN CCC(=O)N(C)[C@@H](C)c1cccs1 58357220 343339489 /nfs/dbraw/zinc/33/94/89/343339489.db2.gz BRGQKUQLMBMOPQ-QMMMGPOBSA-N 0 0 197.303 2.678 50 0 AFAARN CCC(=O)N(C)[C@H](C)c1cccs1 58357221 343339563 /nfs/dbraw/zinc/33/95/63/343339563.db2.gz BRGQKUQLMBMOPQ-MRVPVSSYSA-N 0 0 197.303 2.678 50 0 AFAARN CC(C)Sc1nnc(C(C)(C)C)[nH]1 58439419 343339636 /nfs/dbraw/zinc/33/96/36/343339636.db2.gz FLFYUKMWNFZHOD-UHFFFAOYSA-N 0 0 199.323 2.603 50 0 AFAARN CC(C)Oc1ccccc1F 59028070 343341835 /nfs/dbraw/zinc/34/18/35/343341835.db2.gz KMDIOSJJYCFHRM-UHFFFAOYSA-N 0 0 154.184 2.613 50 0 in-vitro AFAARN Cc1cccc(N)c1C(F)(F)F 59194949 343342954 /nfs/dbraw/zinc/34/29/54/343342954.db2.gz MBTVXHHLADNUCN-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 AFAARN CCCCN(C)c1ccc(N)c(C)c1 59233845 343343313 /nfs/dbraw/zinc/34/33/13/343343313.db2.gz MUNAIHKQRMGCOJ-UHFFFAOYSA-N 0 0 192.306 2.814 50 0 AFAARN Cc1cc(C)c(F)cc1C 59280667 343343604 /nfs/dbraw/zinc/34/36/04/343343604.db2.gz YUUUIAYIQHHFLY-UHFFFAOYSA-N 0 0 138.185 2.751 50 0 AFAARN CC1=C(C)C(C)C(C)=C1C 59299461 343343806 /nfs/dbraw/zinc/34/38/06/343343806.db2.gz GPVVSRKZVHQKIX-UHFFFAOYSA-N 0 0 135.230 2.948 50 0 AFAARN Cc1cc(O)c2nc(C)ccc2c1 59432669 343344668 /nfs/dbraw/zinc/34/46/68/343344668.db2.gz SQSBURBTMYAEBQ-UHFFFAOYSA-N 0 0 173.215 2.557 50 0 in-vitro AFAARN N#C[C@@H]1Cc2ccc(Cl)cc21 59496058 343345030 /nfs/dbraw/zinc/34/50/30/343345030.db2.gz OSUBMAGRXFFKRG-ZETCQYMHSA-N 0 0 163.607 2.503 50 0 AFAARN C/C=C/c1ccccc1 59447702 343345149 /nfs/dbraw/zinc/34/51/49/343345149.db2.gz HBRBWFGQZXFDDU-QHHAFSJGSA-N 0 0 117.171 2.534 50 0 AFAARN CCc1ccc(N)c2ccccc12 59682770 343346924 /nfs/dbraw/zinc/34/69/24/343346924.db2.gz BCOWFSQIFGWBIR-UHFFFAOYSA-N 0 0 171.243 2.984 50 0 AFAARN CC1(C)Cc2ccc(Cl)cc2[C@H]1O 59715144 343347249 /nfs/dbraw/zinc/34/72/49/343347249.db2.gz NVRPZCMFLHAHFB-SNVBAGLBSA-N 0 0 196.677 2.956 50 0 AFAARN CC1(C)Cc2ccc(Cl)cc2[C@@H]1O 59715142 343347257 /nfs/dbraw/zinc/34/72/57/343347257.db2.gz NVRPZCMFLHAHFB-JTQLQIEISA-N 0 0 196.677 2.956 50 0 AFAARN CC(C)Sc1cccc(O)c1 59744670 343347605 /nfs/dbraw/zinc/34/76/05/343347605.db2.gz AUHGURNMOWDGBF-UHFFFAOYSA-N 0 0 168.261 2.893 50 0 AFAARN CC1(C)C2C[C@H]3[C@@H](C2)C31C 59778294 343347623 /nfs/dbraw/zinc/34/76/23/343347623.db2.gz RRBYUSWBLVXTQN-VZCHMASFSA-N 0 0 136.238 2.689 50 0 endogenous,in-man AFAARN CCc1cc(Cl)ccc1C=O 59796805 343348041 /nfs/dbraw/zinc/34/80/41/343348041.db2.gz QSVFVNRMOLMRMJ-UHFFFAOYSA-N 0 0 168.623 2.715 50 0 AFAARN Cc1c(Cl)cc(Cl)cc1CO 59973154 343349627 /nfs/dbraw/zinc/34/96/27/343349627.db2.gz ONCBVSNKMFOKMY-UHFFFAOYSA-N 0 0 191.057 2.794 50 0 AFAARN CC1=C[C@H]2[C@@H](CC1)C2(C)C 60194474 343351640 /nfs/dbraw/zinc/35/16/40/343351640.db2.gz IBVJWOMJGCHRRW-BDAKNGLRSA-N 0 0 136.238 2.999 50 0 biogenic,in-man AFAARN Cc1nc2cccnc2c(C)c1C 60257743 343352376 /nfs/dbraw/zinc/35/23/76/343352376.db2.gz ALHFUQNYZHMICC-UHFFFAOYSA-N 0 0 172.231 2.555 50 0 AFAARN Cc1c(N)sc2ccccc12 60314254 343353232 /nfs/dbraw/zinc/35/32/32/343353232.db2.gz RPCPLTVQOZJMOT-UHFFFAOYSA-N 0 0 163.245 2.792 50 0 AFAARN Cc1cc(NC(C)C)ccc1F 61096785 343355163 /nfs/dbraw/zinc/35/51/63/343355163.db2.gz CCSZKSZMNLWLRW-UHFFFAOYSA-N 0 0 167.227 2.954 50 0 AFAARN CC[C@@H]1CNc2cccc(Cl)c2O1 62522396 343374404 /nfs/dbraw/zinc/37/44/04/343374404.db2.gz ITEJHFNAMVPAFK-SSDOTTSWSA-N 0 0 197.665 2.923 50 0 in-vitro AFAARN Cc1cc([C@H](C)O)ccc1Cl 62718406 343378313 /nfs/dbraw/zinc/37/83/13/343378313.db2.gz XWAYAABIWOTNCD-ZETCQYMHSA-N 0 0 170.639 2.702 50 0 AFAARN Cc1cc([C@@H](C)O)ccc1Cl 62718404 343378446 /nfs/dbraw/zinc/37/84/46/343378446.db2.gz XWAYAABIWOTNCD-SSDOTTSWSA-N 0 0 170.639 2.702 50 0 AFAARN CC[C@H](O)C(C)(C)c1ccccc1 62773038 343379362 /nfs/dbraw/zinc/37/93/62/343379362.db2.gz FRLRVNXIRKQUKE-NSHDSACASA-N 0 0 178.275 2.735 50 0 in-vitro AFAARN CC[C@@H](O)C(C)(C)c1ccccc1 62773039 343379469 /nfs/dbraw/zinc/37/94/69/343379469.db2.gz FRLRVNXIRKQUKE-LLVKDONJSA-N 0 0 178.275 2.735 50 0 in-vitro AFAARN CC[C@@H](O)c1ccc(Cl)cc1F 62785579 343380033 /nfs/dbraw/zinc/38/00/33/343380033.db2.gz YCJICBFLMMWAGY-SECBINFHSA-N 0 0 188.629 2.923 50 0 in-vitro AFAARN CC[C@H](O)c1ccc(Cl)cc1F 62785578 343380105 /nfs/dbraw/zinc/38/01/05/343380105.db2.gz YCJICBFLMMWAGY-VIFPVBQESA-N 0 0 188.629 2.923 50 0 in-vitro AFAARN C[C@H](O)C1(c2ccccc2)CCCC1 62782620 343380189 /nfs/dbraw/zinc/38/01/89/343380189.db2.gz OLDXGGGHOCSMIT-NSHDSACASA-N 0 0 190.286 2.879 50 0 AFAARN Cc1cnc(Cl)nc1C(C)C 64038100 343406975 /nfs/dbraw/zinc/40/69/75/343406975.db2.gz QHRFEWDDNILWRM-UHFFFAOYSA-N 0 0 170.643 2.562 50 0 AFAARN CC[C@H](C)CC(F)(F)F 64370144 343407072 /nfs/dbraw/zinc/40/70/72/343407072.db2.gz BJLHXROPECKRHX-YFKPBYRVSA-N 0 0 140.148 2.985 50 0 in-vitro AFAARN Cc1nc(Cl)c2ccc(F)cc2n1 64034167 343407339 /nfs/dbraw/zinc/40/73/39/343407339.db2.gz GYITXAMUKYQIFQ-UHFFFAOYSA-N 0 0 196.612 2.731 50 0 in-vitro AFAARN CCC12C[C@@H]3C[C@H](C1)CC(CO)(C3)C2 65336754 343408127 /nfs/dbraw/zinc/40/81/27/343408127.db2.gz VNWYCXNTFCFKAT-MPEURRAXSA-N 0 0 194.318 2.975 50 0 AFAARN Cc1noc(C)c1-c1ccc(O)cc1 65339917 343408247 /nfs/dbraw/zinc/40/82/47/343408247.db2.gz KETDAHHUUHZPRG-UHFFFAOYSA-N 0 0 189.214 2.664 50 0 in-vitro AFAARN Cc1nc(CSC2CCCC2)no1 65591307 343408540 /nfs/dbraw/zinc/40/85/40/343408540.db2.gz QDSMTHAUGHLMBG-UHFFFAOYSA-N 0 0 198.291 2.554 50 0 AFAARN Cc1ncc(Cl)cc1Cl 66055171 343408827 /nfs/dbraw/zinc/40/88/27/343408827.db2.gz FPTUCCXFFWYEOU-UHFFFAOYSA-N 0 0 162.019 2.697 50 0 AFAARN CCC(=O)c1ccc(O)c(C)c1C 66074704 343408923 /nfs/dbraw/zinc/40/89/23/343408923.db2.gz RTSMTAZPUWUIKC-UHFFFAOYSA-N 0 0 178.231 2.602 50 0 AFAARN CC1(C)CCOc2ccc(C=O)cc21 66054811 343409003 /nfs/dbraw/zinc/40/90/03/343409003.db2.gz LSCGMDNTBSLEER-UHFFFAOYSA-N 0 0 190.242 2.559 50 0 AFAARN Cc1nc2cc(Cl)cnc2s1 66054858 343409056 /nfs/dbraw/zinc/40/90/56/343409056.db2.gz HRDFOCIDMXEORR-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 in-vitro AFAARN Cc1c(F)cc(Cl)cc1F 66318959 343409152 /nfs/dbraw/zinc/40/91/52/343409152.db2.gz DJLJDJAOBLOBGV-UHFFFAOYSA-N 0 0 162.566 2.927 50 0 AFAARN Cc1ccc(F)c(Cl)c1F 66318866 343409330 /nfs/dbraw/zinc/40/93/30/343409330.db2.gz UTMXAQHUJBHEGB-UHFFFAOYSA-N 0 0 162.566 2.927 50 0 AFAARN Cc1ccc(OC(C)C)c(C=O)c1 66153062 343409423 /nfs/dbraw/zinc/40/94/23/343409423.db2.gz JEDRISFAJMTQLC-UHFFFAOYSA-N 0 0 178.231 2.595 50 0 AFAARN CCCCCC(F)(F)C(=O)OCC 66318986 343409568 /nfs/dbraw/zinc/40/95/68/343409568.db2.gz ILSMEABDTQHHHD-UHFFFAOYSA-N 0 0 194.221 2.765 50 0 AFAARN CC1CCC(F)(F)CC1 66324183 343409794 /nfs/dbraw/zinc/40/97/94/343409794.db2.gz WQNDAVGXCMQSSH-UHFFFAOYSA-N 0 0 134.169 2.832 50 0 AFAARN Cc1cc(C(F)(F)F)ccc1CO 66322940 343409873 /nfs/dbraw/zinc/40/98/73/343409873.db2.gz IBSJPFGWKAEPGE-UHFFFAOYSA-N 0 0 190.164 2.506 50 0 in-vitro AFAARN CC(F)(F)c1cccc(F)c1 66330544 343409930 /nfs/dbraw/zinc/40/99/30/343409930.db2.gz OEJGRYFDPSJUSU-UHFFFAOYSA-N 0 0 160.138 2.937 50 0 AFAARN C[C@H]1CCCCC1(F)F 66324280 343409942 /nfs/dbraw/zinc/40/99/42/343409942.db2.gz CDGCGIDIKQPXSQ-LURJTMIESA-N 0 0 134.169 2.832 50 0 AFAARN C[C@H]1CCCC(F)(F)C1 66324180 343409964 /nfs/dbraw/zinc/40/99/64/343409964.db2.gz ZGCJYCWVWYQKEE-LURJTMIESA-N 0 0 134.169 2.832 50 0 AFAARN Cc1cc(Br)cc(C=O)c1 66325563 343409970 /nfs/dbraw/zinc/40/99/70/343409970.db2.gz DMSLPBFUZSQMQT-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN CC(F)(F)c1ccccc1F 66330543 343409973 /nfs/dbraw/zinc/40/99/73/343409973.db2.gz CMYVOOREJIMEGA-UHFFFAOYSA-N 0 0 160.138 2.937 50 0 AFAARN Cc1cc(C(F)(F)F)ccc1C=O 66322932 343409978 /nfs/dbraw/zinc/40/99/78/343409978.db2.gz KOTSMKHJROJDLP-UHFFFAOYSA-N 0 0 188.148 2.826 50 0 in-vitro AFAARN Cc1c[nH]c2nccc(Cl)c12 66354475 343410127 /nfs/dbraw/zinc/41/01/27/343410127.db2.gz PMHDZZGHIUEOIO-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN CC(C)Cn1ccc2c(N)cccc21 66442573 343410162 /nfs/dbraw/zinc/41/01/62/343410162.db2.gz BKKXESNMFUEENN-UHFFFAOYSA-N 0 0 188.274 2.880 50 0 biogenic AFAARN CC(F)(F)c1ccc(F)cc1 66330546 343410271 /nfs/dbraw/zinc/41/02/71/343410271.db2.gz RVVCCMQGYLSSGN-UHFFFAOYSA-N 0 0 160.138 2.937 50 0 AFAARN Cc1cc(C)c2c(c1)C(=O)CCCN2 66339825 343410334 /nfs/dbraw/zinc/41/03/34/343410334.db2.gz NHRMNGWYLGVOOQ-UHFFFAOYSA-N 0 0 189.258 2.692 50 0 AFAARN Cc1ccc2c(Cl)ncnc2c1 66351920 343410441 /nfs/dbraw/zinc/41/04/41/343410441.db2.gz OCHWJELTXIZAIN-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 in-vitro AFAARN CCc1nc(Cl)ccc1C 67425322 343410882 /nfs/dbraw/zinc/41/08/82/343410882.db2.gz HOCVXGVYRUXDCO-UHFFFAOYSA-N 0 0 155.628 2.606 50 0 in-vitro AFAARN Cc1cc(C)c(-n2ccnc2)cc1C 67431903 343410981 /nfs/dbraw/zinc/41/09/81/343410981.db2.gz HCTITLJGACKIEK-UHFFFAOYSA-N 0 0 186.258 2.798 50 0 AFAARN CCC(CC)Oc1ccc(F)cc1N 67800718 343411240 /nfs/dbraw/zinc/41/12/40/343411240.db2.gz VFIPXYGRVPGQPC-UHFFFAOYSA-N 0 0 197.253 2.975 50 0 AFAARN CCc1cc(C=O)ccc1Cl 67802852 343411310 /nfs/dbraw/zinc/41/13/10/343411310.db2.gz CZMHKIAIPIIRRO-UHFFFAOYSA-N 0 0 168.623 2.715 50 0 in-vitro AFAARN CCc1ccc([C@H](O)C(C)(C)C)o1 68592633 343412079 /nfs/dbraw/zinc/41/20/79/343412079.db2.gz VXLWBLWVGDNGMP-JTQLQIEISA-N 0 0 182.263 2.922 50 0 in-vitro AFAARN CCC1(CC)Oc2ccc(N)cc2O1 68592103 343412094 /nfs/dbraw/zinc/41/20/94/343412094.db2.gz ASRKBBBOOGTIHA-UHFFFAOYSA-N 0 0 193.246 2.556 50 0 in-vitro AFAARN CC(F)(F)CC(C)(F)F 68590989 343412106 /nfs/dbraw/zinc/41/21/06/343412106.db2.gz WHRFADFZYHNRCX-UHFFFAOYSA-N 0 0 144.111 2.687 50 0 AFAARN Cc1ccc(-n2cnc(Cl)c2)cc1 69949507 343460542 /nfs/dbraw/zinc/46/05/42/343460542.db2.gz AETLORMCOCDTGB-UHFFFAOYSA-N 0 0 192.649 2.834 50 0 AFAARN CSCCC(=O)c1ccccc1 69984383 343464507 /nfs/dbraw/zinc/46/45/07/343464507.db2.gz ZOPCTULTJSNYLC-UHFFFAOYSA-N 0 0 180.272 2.622 50 0 AFAARN Cc1ccc(Cl)c2ccc(N)nc12 70060474 343471084 /nfs/dbraw/zinc/47/10/84/343471084.db2.gz NCQGFQLOKHMATQ-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 in-vitro AFAARN CCC(=O)N[C@@H](C)c1ccccc1C 70218398 343479282 /nfs/dbraw/zinc/47/92/82/343479282.db2.gz IWWHRKUPPALPOR-JTQLQIEISA-N 0 0 191.274 2.582 50 0 AFAARN CCC(=O)N[C@H](C)c1ccccc1C 70218399 343479547 /nfs/dbraw/zinc/47/95/47/343479547.db2.gz IWWHRKUPPALPOR-SNVBAGLBSA-N 0 0 191.274 2.582 50 0 AFAARN CC[C@H]1CCCc2sc(N)nc21 70557837 343489555 /nfs/dbraw/zinc/48/95/55/343489555.db2.gz QXHZMZAJAOXCIZ-LURJTMIESA-N 0 0 182.292 2.555 50 0 AFAARN CC[C@@H]1CCCc2sc(N)nc21 70557836 343489594 /nfs/dbraw/zinc/48/95/94/343489594.db2.gz QXHZMZAJAOXCIZ-ZCFIWIBFSA-N 0 0 182.292 2.555 50 0 AFAARN Cc1coc(-c2cc(N)ccc2C)n1 70622236 343505857 /nfs/dbraw/zinc/50/58/57/343505857.db2.gz DHCLKADROGNFSY-UHFFFAOYSA-N 0 0 188.230 2.541 50 0 in-vitro AFAARN Cc1coc(-c2ccc(C)c(N)c2)n1 70622238 343505867 /nfs/dbraw/zinc/50/58/67/343505867.db2.gz BWVRNWLKZVTBSK-UHFFFAOYSA-N 0 0 188.230 2.541 50 0 in-vitro AFAARN C[C@H]1C[C@@H](C)c2ccccc2N1 70651396 343519184 /nfs/dbraw/zinc/51/91/84/343519184.db2.gz XBRNQOFIQPGJDQ-BDAKNGLRSA-N 0 0 161.248 2.994 50 0 AFAARN C[C@H]1Cc2ccccc2N[C@@H]1C 70651393 343519334 /nfs/dbraw/zinc/51/93/34/343519334.db2.gz SLSDPKHJHDRZFN-DTWKUNHWSA-N 0 0 161.248 2.679 50 0 AFAARN C[C@@H]1Nc2ccccc2C[C@H]1C 70651394 343519408 /nfs/dbraw/zinc/51/94/08/343519408.db2.gz SLSDPKHJHDRZFN-BDAKNGLRSA-N 0 0 161.248 2.679 50 0 AFAARN C[C@H]1C[C@H](C)c2ccccc2N1 70651397 343519484 /nfs/dbraw/zinc/51/94/84/343519484.db2.gz XBRNQOFIQPGJDQ-IUCAKERBSA-N 0 0 161.248 2.994 50 0 AFAARN C[C@H]1C[C@@H](C)Nc2ccccc21 70651399 343519501 /nfs/dbraw/zinc/51/95/01/343519501.db2.gz XBRNQOFIQPGJDQ-DTWKUNHWSA-N 0 0 161.248 2.994 50 0 AFAARN C[C@H]1Cc2ccccc2N[C@H]1C 70651395 343519534 /nfs/dbraw/zinc/51/95/34/343519534.db2.gz SLSDPKHJHDRZFN-IUCAKERBSA-N 0 0 161.248 2.679 50 0 AFAARN CC1(C)CCC(N)(C(F)(F)F)CC1 70654980 343520395 /nfs/dbraw/zinc/52/03/95/343520395.db2.gz NMDVFRCBKHGEFM-UHFFFAOYSA-N 0 0 195.228 2.846 50 0 AFAARN CC(=O)CCc1cncc2ccccc12 70738838 343527632 /nfs/dbraw/zinc/52/76/32/343527632.db2.gz CPJAIQJYYDAEPM-UHFFFAOYSA-N 0 0 199.253 2.756 50 0 AFAARN Cc1cc2cc[nH]c2c(Cl)n1 71245169 343551303 /nfs/dbraw/zinc/55/13/03/343551303.db2.gz LJOHJVFZZKPMKE-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1cccc2c(N)cccc12 71256828 343551910 /nfs/dbraw/zinc/55/19/10/343551910.db2.gz RXMBXSHMGQNEKV-UHFFFAOYSA-N 0 0 157.216 2.730 50 0 AFAARN Cc1cccc2cccc(N)c12 71256849 343551955 /nfs/dbraw/zinc/55/19/55/343551955.db2.gz SUFOAQYKYNPROP-UHFFFAOYSA-N 0 0 157.216 2.730 50 0 AFAARN CN1CCCNc2cc(Cl)ccc21 71373216 343552242 /nfs/dbraw/zinc/55/22/42/343552242.db2.gz OBRMZRSVQHOTSP-UHFFFAOYSA-N 0 0 196.681 2.592 50 0 in-vitro AFAARN Cc1c(Cl)ccc2c1CCC(=O)O2 71404777 343552367 /nfs/dbraw/zinc/55/23/67/343552367.db2.gz VTTOIZVBAMCXFX-UHFFFAOYSA-N 0 0 196.633 2.500 50 0 AFAARN CCc1c(Cl)nc(C)nc1Cl 71373476 343552415 /nfs/dbraw/zinc/55/24/15/343552415.db2.gz HFLNGAJWQZIWRJ-UHFFFAOYSA-N 0 0 191.061 2.654 50 0 in-vitro AFAARN Cc1cc(O)cc(C)c1C(=O)C1CC1 71456823 343552696 /nfs/dbraw/zinc/55/26/96/343552696.db2.gz NHINQHXRKLNNNB-UHFFFAOYSA-N 0 0 190.242 2.602 50 0 AFAARN Cc1c(O)ccc(C(=O)C2CC2)c1C 71456777 343552722 /nfs/dbraw/zinc/55/27/22/343552722.db2.gz JEVCTRYFOFBPON-UHFFFAOYSA-N 0 0 190.242 2.602 50 0 AFAARN CCCC(=O)c1ccc(O)cc1C 71453583 343552730 /nfs/dbraw/zinc/55/27/30/343552730.db2.gz YYBLGHXMEUSNLA-UHFFFAOYSA-N 0 0 178.231 2.683 50 0 AFAARN CCCC(=O)c1c(C)cc(O)cc1C 71456805 343552927 /nfs/dbraw/zinc/55/29/27/343552927.db2.gz USKHCUUHBBJIPX-UHFFFAOYSA-N 0 0 192.258 2.992 50 0 AFAARN CCC(=O)c1c(C)cc(O)cc1C 71456804 343552980 /nfs/dbraw/zinc/55/29/80/343552980.db2.gz LRUXGNMOELRNJR-UHFFFAOYSA-N 0 0 178.231 2.602 50 0 AFAARN Cc1cccc2c(O)cccc12 71477564 343553060 /nfs/dbraw/zinc/55/30/60/343553060.db2.gz IFFNCYKOPFBODF-UHFFFAOYSA-N 0 0 158.200 2.854 50 0 AFAARN CCCCC[C@H](CC)CCO 79518347 343589078 /nfs/dbraw/zinc/58/90/78/343589078.db2.gz VXOCEIUJVCHLRR-JTQLQIEISA-N 0 0 158.285 2.975 50 0 in-vitro AFAARN CC1(C)CNc2ccc(F)cc21 71484948 343553616 /nfs/dbraw/zinc/55/36/16/343553616.db2.gz OJVRHJFNQKFPBY-UHFFFAOYSA-N 0 0 165.211 2.529 50 0 AFAARN C[C@H]1Nc2ccccc2C1(C)C 71606702 343556599 /nfs/dbraw/zinc/55/65/99/343556599.db2.gz IVWSGOOPQGMALJ-MRVPVSSYSA-N 0 0 161.248 2.778 50 0 in-vitro AFAARN C[C@H]1c2ccccc2NC(=O)C1(C)C 71773718 343557528 /nfs/dbraw/zinc/55/75/28/343557528.db2.gz TYNMSHMBPNRTDN-QMMMGPOBSA-N 0 0 189.258 2.768 50 0 AFAARN CCCCCC[C@@H](C)C(=O)N(C)C 71773320 343557538 /nfs/dbraw/zinc/55/75/38/343557538.db2.gz RBJZHBGTIAOBSK-SNVBAGLBSA-N 0 0 185.311 2.681 50 0 AFAARN CC(F)(F)c1ccnc(Cl)c1 71773614 343557612 /nfs/dbraw/zinc/55/76/12/343557612.db2.gz HHXIIZVLQSEEAR-UHFFFAOYSA-N 0 0 177.581 2.847 50 0 in-vitro AFAARN CCCCCC[C@H](C)C(=O)N(C)C 71773321 343557654 /nfs/dbraw/zinc/55/76/54/343557654.db2.gz RBJZHBGTIAOBSK-JTQLQIEISA-N 0 0 185.311 2.681 50 0 AFAARN C[C@H]1CC=CC[C@H]1C 71785236 343557833 /nfs/dbraw/zinc/55/78/33/343557833.db2.gz FEYLYTBPPCYZLO-OCAPTIKFSA-N 0 0 110.200 2.609 50 0 AFAARN C[C@]12C=C[C@]1(C)CCC2 71785512 343557896 /nfs/dbraw/zinc/55/78/96/343557896.db2.gz NGOCDHGOXBABES-IUCAKERBSA-N 0 0 122.211 2.753 50 0 AFAARN CC1=CCC[C@@H]2C[C@]12C 71785518 343557900 /nfs/dbraw/zinc/55/79/00/343557900.db2.gz YGZPVOZQYHWJLE-RKDXNWHRSA-N 0 0 122.211 2.753 50 0 AFAARN CC1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32 71785637 343558021 /nfs/dbraw/zinc/55/80/21/343558021.db2.gz NCKSEMZAJDGZDW-YTWAJWBKSA-N 0 0 144.217 2.551 50 0 AFAARN C[C@]12C=C[C@@]1(C)CCC2 71785510 343558162 /nfs/dbraw/zinc/55/81/62/343558162.db2.gz NGOCDHGOXBABES-DTORHVGOSA-N 0 0 122.211 2.753 50 0 AFAARN C[C@H]1CC=CC[C@@H]1C 71785237 343558170 /nfs/dbraw/zinc/55/81/70/343558170.db2.gz FEYLYTBPPCYZLO-YUMQZZPRSA-N 0 0 110.200 2.609 50 0 AFAARN CC(C)[C@@H]1CC[C@@]2(C)C=C[C@@]12CO 71786104 343558281 /nfs/dbraw/zinc/55/82/81/343558281.db2.gz CEUYAPFWNJBFEM-SDDRHHMPSA-N 0 0 180.291 2.607 50 0 AFAARN CC1(C)CCC(=O)[C@]2(C)C[C@H]2C1 71785888 343558283 /nfs/dbraw/zinc/55/82/83/343558283.db2.gz QVXCDKQRNWXYNN-LDYMZIIASA-N 0 0 166.264 2.792 50 0 AFAARN CC1(C)CCC(=O)[C@]2(C)C[C@@H]2C1 71785887 343558287 /nfs/dbraw/zinc/55/82/87/343558287.db2.gz QVXCDKQRNWXYNN-GZMMTYOYSA-N 0 0 166.264 2.792 50 0 AFAARN CC(C)[C@H]1CC[C@]2(C)OC(=O)C=C[C@H]12 71786219 343558334 /nfs/dbraw/zinc/55/83/34/343558334.db2.gz MLLDOOXUYGNYNJ-FOGDFJRCSA-N 0 0 194.274 2.540 50 0 AFAARN CC1=C[C@@H]2CC[C@H](O)[C@]23[C@H]1CC[C@H]3C 71786793 343558336 /nfs/dbraw/zinc/55/83/36/343558336.db2.gz HLRSAQXJNIKYIB-MOLYVOAJSA-N 0 0 192.302 2.750 50 0 AFAARN C1=C2CC[C@@H]3C=C4CC[C@@H]1[C@@H]4[C@H]23 71786600 343558345 /nfs/dbraw/zinc/55/83/45/343558345.db2.gz MJIHERHSZFWSLY-FPQWWODTSA-N 0 0 158.244 2.919 50 0 AFAARN CC1(C)C=CC(Br)=C1 71786672 343558369 /nfs/dbraw/zinc/55/83/69/343558369.db2.gz NWYLVVVVPMXHQL-UHFFFAOYSA-N 0 0 173.053 2.861 50 0 AFAARN CC1=CC(C)=C(C)[C@H]1C 71789844 343558409 /nfs/dbraw/zinc/55/84/09/343558409.db2.gz DGPNLWCCHIULCZ-QMMMGPOBSA-N 0 0 122.211 2.919 50 0 AFAARN CC1=CC[C@H]2[C@@H]1C(=O)CC2(C)C 71786138 343558458 /nfs/dbraw/zinc/55/84/58/343558458.db2.gz HEXNBUQTFRBAPR-WCBMZHEXSA-N 0 0 164.248 2.568 50 0 AFAARN CC(C)[C@@H]1CC[C@]2(C)CCC(=O)O[C@H]12 71786216 343558513 /nfs/dbraw/zinc/55/85/13/343558513.db2.gz BFGWZEQTMHYVEM-MVWJERBFSA-N 0 0 196.290 2.764 50 0 AFAARN CC1(C)CC[C@@]2(C)CCC(=O)[C@@H]12 71786108 343558548 /nfs/dbraw/zinc/55/85/48/343558548.db2.gz VFRXUHGKZGDITM-GXSJLCMTSA-N 0 0 166.264 2.792 50 0 AFAARN CC1=CC(C)=C(C)[C@@H]1C 71789843 343558553 /nfs/dbraw/zinc/55/85/53/343558553.db2.gz DGPNLWCCHIULCZ-MRVPVSSYSA-N 0 0 122.211 2.919 50 0 AFAARN CC(C)[C@@H]1CC[C@]2(C)OC(=O)C=C[C@H]12 71786218 343558571 /nfs/dbraw/zinc/55/85/71/343558571.db2.gz MLLDOOXUYGNYNJ-UMNHJUIQSA-N 0 0 194.274 2.540 50 0 AFAARN CCC(=O)[C@H](C)Oc1ccc(C)cc1 71916004 343559165 /nfs/dbraw/zinc/55/91/65/343559165.db2.gz DRCDLABWSDTWGS-JTQLQIEISA-N 0 0 192.258 2.741 50 0 AFAARN CCc1csc(-c2ccoc2)n1 71921685 343559263 /nfs/dbraw/zinc/55/92/63/343559263.db2.gz JWDKWEBKAAQBCI-UHFFFAOYSA-N 0 0 179.244 2.966 50 0 AFAARN CCC(=O)[C@@H](C)Oc1ccc(C)cc1 71916003 343559559 /nfs/dbraw/zinc/55/95/59/343559559.db2.gz DRCDLABWSDTWGS-SNVBAGLBSA-N 0 0 192.258 2.741 50 0 AFAARN Cc1cnc(Cl)c2[nH]ccc12 72204063 343561004 /nfs/dbraw/zinc/56/10/04/343561004.db2.gz UDXLXOAPARBRHS-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1nn(C2CCCC2)cc1Cl 72209423 343562857 /nfs/dbraw/zinc/56/28/57/343562857.db2.gz LNAHSEPDZXHULE-UHFFFAOYSA-N 0 0 184.670 2.960 50 0 AFAARN Cc1c(Cl)c(F)nc(F)c1Cl 72284022 343568622 /nfs/dbraw/zinc/56/86/22/343568622.db2.gz AEQZLGOQOKWZJK-UHFFFAOYSA-N 0 0 197.999 2.975 50 0 AFAARN CCC1(C)CCC(=O)CC1 72294352 343568646 /nfs/dbraw/zinc/56/86/46/343568646.db2.gz MABKONZEVCZGAJ-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN Cc1[nH]nc(-c2ccccc2)c1F 73641042 343570756 /nfs/dbraw/zinc/57/07/56/343570756.db2.gz YYLBXMWNENARGT-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 AFAARN CCc1c(C)nc(Cl)nc1Cl 73737825 343570913 /nfs/dbraw/zinc/57/09/13/343570913.db2.gz IYXSIHGVSUSGLM-UHFFFAOYSA-N 0 0 191.061 2.654 50 0 AFAARN CCc1nc(Cl)c(C)c(Cl)n1 74923660 343574663 /nfs/dbraw/zinc/57/46/63/343574663.db2.gz LNUGIQDTXNTOMO-UHFFFAOYSA-N 0 0 191.061 2.654 50 0 in-vitro AFAARN Cc1nc(Br)c(C)s1 74937765 343574777 /nfs/dbraw/zinc/57/47/77/343574777.db2.gz QVOKCMXADQNRPT-UHFFFAOYSA-N 0 0 192.081 2.522 50 0 in-vitro AFAARN CCCCOc1cccnc1OCC 74934296 343574919 /nfs/dbraw/zinc/57/49/19/343574919.db2.gz XAALXTHNFITHSA-UHFFFAOYSA-N 0 0 195.262 2.659 50 0 in-vitro AFAARN CC(C)n1cnc2ccc(F)c(F)c21 74937774 343575079 /nfs/dbraw/zinc/57/50/79/343575079.db2.gz DHZCGWZHWVIVAL-UHFFFAOYSA-N 0 0 196.200 2.895 50 0 in-vitro AFAARN CC(C)Nc1cc(CO)ccc1Cl 75103459 343575306 /nfs/dbraw/zinc/57/53/06/343575306.db2.gz SBHLVSJWBWVULB-UHFFFAOYSA-N 0 0 199.681 2.653 50 0 AFAARN Cc1cc2cc(C=O)oc2cc1C 74942823 343575345 /nfs/dbraw/zinc/57/53/45/343575345.db2.gz BXVRMSRNROYWNW-UHFFFAOYSA-N 0 0 174.199 2.862 50 0 in-vitro AFAARN Cc1nc(Cl)nc(C)c1CC(C)C 74942779 343575437 /nfs/dbraw/zinc/57/54/37/343575437.db2.gz YXVNOWLEZAZLBU-UHFFFAOYSA-N 0 0 198.697 2.945 50 0 in-vitro AFAARN O=Cc1ccc(CC2CC2)s1 75386896 343576726 /nfs/dbraw/zinc/57/67/26/343576726.db2.gz JZKGJVJHGODMNL-UHFFFAOYSA-N 0 0 166.245 2.513 50 0 AFAARN O=Cc1cscc1C(F)(F)F 75525112 343577449 /nfs/dbraw/zinc/57/74/49/343577449.db2.gz LLNJYPBOAYVSJW-UHFFFAOYSA-N 0 0 180.150 2.579 50 0 in-vitro AFAARN CC(C)c1ncc2c(Cl)nccn12 75839067 343578029 /nfs/dbraw/zinc/57/80/29/343578029.db2.gz RMPWIGBWIYVTEF-UHFFFAOYSA-N 0 0 195.653 2.506 50 0 in-vitro AFAARN CC(C)c1cc(F)ccc1N 75839279 343578039 /nfs/dbraw/zinc/57/80/39/343578039.db2.gz FMMUTMKYMXTICX-UHFFFAOYSA-N 0 0 153.200 2.531 50 0 AFAARN Cc1nc(-c2ccccn2)cs1 75838615 343578234 /nfs/dbraw/zinc/57/82/34/343578234.db2.gz SSRDDRNVMGAKMJ-UHFFFAOYSA-N 0 0 176.244 2.514 50 0 AFAARN Cc1c(Cl)cccc1[C@H](C)O 75852813 343578674 /nfs/dbraw/zinc/57/86/74/343578674.db2.gz OBANDKGLTWCNQH-ZETCQYMHSA-N 0 0 170.639 2.702 50 0 AFAARN Cc1c(Cl)cccc1[C@@H](C)O 75852812 343578694 /nfs/dbraw/zinc/57/86/94/343578694.db2.gz OBANDKGLTWCNQH-SSDOTTSWSA-N 0 0 170.639 2.702 50 0 AFAARN Cc1c(F)ccc(N)c1C(F)(F)F 75926529 343579298 /nfs/dbraw/zinc/57/92/98/343579298.db2.gz NZGWXSMGRPJDDP-UHFFFAOYSA-N 0 0 193.143 2.735 50 0 AFAARN Cc1cc(Cl)cc(C=O)c1F 75914819 343579486 /nfs/dbraw/zinc/57/94/86/343579486.db2.gz WKQGVZFGQLTNDJ-UHFFFAOYSA-N 0 0 172.586 2.600 50 0 AFAARN CCC(F)(F)c1cccnc1 77011109 343579820 /nfs/dbraw/zinc/57/98/20/343579820.db2.gz NPIGYYZPCODXEA-UHFFFAOYSA-N 0 0 157.163 2.583 50 0 AFAARN Cc1ccc(C(F)F)c(Cl)n1 77012158 343579832 /nfs/dbraw/zinc/57/98/32/343579832.db2.gz KDYWILYJTDJUPD-UHFFFAOYSA-N 0 0 177.581 2.981 50 0 AFAARN CCC(F)(F)c1ccncc1 77011870 343580112 /nfs/dbraw/zinc/58/01/12/343580112.db2.gz ZOPDIUBJCVLBFT-UHFFFAOYSA-N 0 0 157.163 2.583 50 0 AFAARN CCC(F)(F)C(C)(F)F 77011778 343580201 /nfs/dbraw/zinc/58/02/01/343580201.db2.gz LSYCWZUYEFVYIB-UHFFFAOYSA-N 0 0 144.111 2.687 50 0 AFAARN CCC(F)(F)c1ccc[nH]1 77011858 343580204 /nfs/dbraw/zinc/58/02/04/343580204.db2.gz NJKGPMZPNJPBQM-UHFFFAOYSA-N 0 0 145.152 2.517 50 0 AFAARN Cc1cc(C2CCCCC2)oc(=O)c1 77050238 343580507 /nfs/dbraw/zinc/58/05/07/343580507.db2.gz GPKRKAFTZYODFF-UHFFFAOYSA-N 0 0 192.258 2.996 50 0 in-vitro AFAARN Cc1ccc([C@H](O)C(C)(C)C)o1 78210642 343582127 /nfs/dbraw/zinc/58/21/27/343582127.db2.gz BSFBBLKTFNJLHN-VIFPVBQESA-N 0 0 168.236 2.668 50 0 AFAARN CCc1ccc(C(F)(F)F)nc1 78373563 343582622 /nfs/dbraw/zinc/58/26/22/343582622.db2.gz SMZCIFQBUAWRNQ-UHFFFAOYSA-N 0 0 175.153 2.663 50 0 AFAARN CCCCC[C@@H](CC)CCO 79518344 343589399 /nfs/dbraw/zinc/58/93/99/343589399.db2.gz VXOCEIUJVCHLRR-SNVBAGLBSA-N 0 0 158.285 2.975 50 0 in-vitro AFAARN Cc1ccc2ccc(F)c(F)c2n1 79599397 343589778 /nfs/dbraw/zinc/58/97/78/343589778.db2.gz GSJNGCGMUPTZON-UHFFFAOYSA-N 0 0 179.169 2.821 50 0 AFAARN CCCCC1C=CC=C1 80810437 343592619 /nfs/dbraw/zinc/59/26/19/343592619.db2.gz LDZPPZNDWQFMAU-UHFFFAOYSA-N 0 0 122.211 2.919 50 0 AFAARN Clc1cccc(-c2ccon2)c1 81952326 343594434 /nfs/dbraw/zinc/59/44/34/343594434.db2.gz XDAQASRSEXIITC-UHFFFAOYSA-N 0 0 179.606 2.995 50 0 AFAARN CC1=C[C@H](C)C(C)=C1C 82040285 343595039 /nfs/dbraw/zinc/59/50/39/343595039.db2.gz HIQTVHZKAQZJLI-LURJTMIESA-N 0 0 122.211 2.919 50 0 AFAARN CC1=C[C@@H](C)C(C)=C1C 82040284 343595088 /nfs/dbraw/zinc/59/50/88/343595088.db2.gz HIQTVHZKAQZJLI-ZCFIWIBFSA-N 0 0 122.211 2.919 50 0 AFAARN CC(C)[C@@H]1CCCC(=O)CC1 82159759 343595387 /nfs/dbraw/zinc/59/53/87/343595387.db2.gz UXKHYNGZHNLMJD-SECBINFHSA-N 0 0 154.253 2.792 50 0 in-vitro AFAARN Cc1cccc2c1CC=C2 82101984 343595573 /nfs/dbraw/zinc/59/55/73/343595573.db2.gz BSFFHHPGSJXWFP-UHFFFAOYSA-N 0 0 130.190 2.564 50 0 AFAARN Cc1cc(Cl)c(N)cc1Cl 82164588 343595913 /nfs/dbraw/zinc/59/59/13/343595913.db2.gz PLVBBUUBVVJOIB-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 in-vitro AFAARN OC[C@@H]1CC[C@@H](c2ccccc2)C1 82185043 343595981 /nfs/dbraw/zinc/59/59/81/343595981.db2.gz JQYFKFLYALIOAD-ZYHUDNBSSA-N 0 0 176.259 2.563 50 0 AFAARN CCOc1ccc(OC)cc1Cl 82224722 343596040 /nfs/dbraw/zinc/59/60/40/343596040.db2.gz COSZXHNLVKHJNN-UHFFFAOYSA-N 0 0 186.638 2.747 50 0 AFAARN Cc1cc(C)c2cc(C=O)[nH]c2c1 82399720 343601212 /nfs/dbraw/zinc/60/12/12/343601212.db2.gz GKOKIBCLJUKNCG-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 in-vitro AFAARN CC(C)c1c(Cl)ncnc1Cl 82473995 343604688 /nfs/dbraw/zinc/60/46/88/343604688.db2.gz WGEQNVJAKYNYTM-UHFFFAOYSA-N 0 0 191.061 2.907 50 0 in-vitro AFAARN CC(C)Sc1ccc(CO)cc1 82529761 343605776 /nfs/dbraw/zinc/60/57/76/343605776.db2.gz PZQQNGZEYAUQAA-UHFFFAOYSA-N 0 0 182.288 2.679 50 0 in-vitro AFAARN CC1(C)CNc2cc(F)ccc21 82587620 343606734 /nfs/dbraw/zinc/60/67/34/343606734.db2.gz DBOCDDQLMXSTPI-UHFFFAOYSA-N 0 0 165.211 2.529 50 0 in-vitro AFAARN Cc1ccc2c(C)c[nH]c2c1 82587514 343606773 /nfs/dbraw/zinc/60/67/73/343606773.db2.gz REQGRJQLONTTLF-UHFFFAOYSA-N 0 0 145.205 2.785 50 0 AFAARN CC[C@H]1CCCN1C(=O)OC(C)(C)C 82610533 343607846 /nfs/dbraw/zinc/60/78/46/343607846.db2.gz JWPIUFHZDRAHKC-VIFPVBQESA-N 0 0 199.294 2.796 50 0 in-vitro AFAARN CC(C)Oc1ccnc(Cl)c1 82605413 343607852 /nfs/dbraw/zinc/60/78/52/343607852.db2.gz MHMZKLHWXBGQHH-UHFFFAOYSA-N 0 0 171.627 2.522 50 0 in-vitro AFAARN CC(C)[C@@H]1C[C@H](O)c2ccccc21 82618527 343607970 /nfs/dbraw/zinc/60/79/70/343607970.db2.gz UAUSFZLVYDLYSY-RYUDHWBXSA-N 0 0 176.259 2.863 50 0 AFAARN Cc1cccc2c1[C@@H](C)C[C@@H]2O 82618408 343608003 /nfs/dbraw/zinc/60/80/03/343608003.db2.gz WIEMTFAKDUDBLL-WPRPVWTQSA-N 0 0 162.232 2.536 50 0 in-vitro AFAARN Cc1cccc2c1[C@H](C)C[C@H]2O 82618409 343608048 /nfs/dbraw/zinc/60/80/48/343608048.db2.gz WIEMTFAKDUDBLL-PSASIEDQSA-N 0 0 162.232 2.536 50 0 in-vitro AFAARN CC(C)[C@@H]1C[C@@H](O)c2ccccc21 82618529 343608078 /nfs/dbraw/zinc/60/80/78/343608078.db2.gz UAUSFZLVYDLYSY-NWDGAFQWSA-N 0 0 176.259 2.863 50 0 AFAARN Cc1cccc2c1[C@@H](C)C[C@H]2O 82618410 343608122 /nfs/dbraw/zinc/60/81/22/343608122.db2.gz WIEMTFAKDUDBLL-WCBMZHEXSA-N 0 0 162.232 2.536 50 0 in-vitro AFAARN Cc1cc(N)c(Cl)cc1C 82726243 343611558 /nfs/dbraw/zinc/61/15/58/343611558.db2.gz CJZAXFZHDSZLRR-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 AFAARN C[C@H](O)c1cccc(Cl)c1F 82815809 343612825 /nfs/dbraw/zinc/61/28/25/343612825.db2.gz QTHNHXVMPXXQSP-YFKPBYRVSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN CC[C@H](O)c1cccc(Cl)c1F 82815894 343612897 /nfs/dbraw/zinc/61/28/97/343612897.db2.gz HMHURBVMAYTKBB-QMMMGPOBSA-N 0 0 188.629 2.923 50 0 in-vitro AFAARN CC[C@@H](O)c1cccc(Cl)c1F 82815895 343613078 /nfs/dbraw/zinc/61/30/78/343613078.db2.gz HMHURBVMAYTKBB-MRVPVSSYSA-N 0 0 188.629 2.923 50 0 in-vitro AFAARN Cc1ccncc1-c1cccc(C=O)c1 83137674 343616757 /nfs/dbraw/zinc/61/67/57/343616757.db2.gz ZRRSZLSAEFEUSD-UHFFFAOYSA-N 0 0 197.237 2.870 50 0 AFAARN CCC(C)(C)c1ccc(CO)cc1 83119380 343616915 /nfs/dbraw/zinc/61/69/15/343616915.db2.gz NYDVJRKFNKWLAO-UHFFFAOYSA-N 0 0 178.275 2.867 50 0 in-vitro AFAARN CC(C)Oc1ccc(C=O)c(Cl)c1 83225530 343617280 /nfs/dbraw/zinc/61/72/80/343617280.db2.gz VWYLGMZJXPCPRV-UHFFFAOYSA-N 0 0 198.649 2.940 50 0 AFAARN C[C@H]1CNc2ccccc2SC1 83255187 343617855 /nfs/dbraw/zinc/61/78/55/343617855.db2.gz YDWJUYRJRJCEBC-QMMMGPOBSA-N 0 0 179.288 2.840 50 0 AFAARN CCn1cc(N[C@@H]2CCC[C@@H]2C)cn1 83390278 343619418 /nfs/dbraw/zinc/61/94/18/343619418.db2.gz KKOUZSFDLKOJCK-GXSJLCMTSA-N 0 0 193.294 2.504 50 0 AFAARN CCn1cc(N[C@H]2CCC[C@H]2C)cn1 83390281 343619508 /nfs/dbraw/zinc/61/95/08/343619508.db2.gz KKOUZSFDLKOJCK-KOLCDFICSA-N 0 0 193.294 2.504 50 0 AFAARN CC(C)[C@H](O)CSc1ccccc1 83501469 343620880 /nfs/dbraw/zinc/62/08/80/343620880.db2.gz JYKAAQDFSNKNJE-LLVKDONJSA-N 0 0 196.315 2.796 50 0 in-vitro AFAARN CC(C)[C@@H](O)CSc1ccccc1 83501470 343621068 /nfs/dbraw/zinc/62/10/68/343621068.db2.gz JYKAAQDFSNKNJE-NSHDSACASA-N 0 0 196.315 2.796 50 0 in-vitro AFAARN CC(C)Oc1ccc(Cl)nc1 83609999 343622049 /nfs/dbraw/zinc/62/20/49/343622049.db2.gz LXKKOEVIWJUAQA-UHFFFAOYSA-N 0 0 171.627 2.522 50 0 AFAARN Cc1ccc(C(C)(C)C)c(O)c1C=O 83815131 343624755 /nfs/dbraw/zinc/62/47/55/343624755.db2.gz YAGXJTGFNACZEO-UHFFFAOYSA-N 0 0 192.258 2.811 50 0 AFAARN CC(C)c1ccc(N)cc1F 83825200 343625174 /nfs/dbraw/zinc/62/51/74/343625174.db2.gz GPKLGLANZUPGLT-UHFFFAOYSA-N 0 0 153.200 2.531 50 0 in-vitro AFAARN Cc1ccc(Cc2ccccn2)cc1N 83951163 343628995 /nfs/dbraw/zinc/62/89/95/343628995.db2.gz RWVKDRAOUCTQLZ-UHFFFAOYSA-N 0 0 198.269 2.563 50 0 in-vitro AFAARN Cc1nc(Cl)cc(-c2ccoc2)n1 84025942 343629482 /nfs/dbraw/zinc/62/94/82/343629482.db2.gz YBTQOWJPYZJAGG-UHFFFAOYSA-N 0 0 194.621 2.698 50 0 AFAARN CC(C)[C@@H]1CCC(=O)C[C@H]1C 84685720 343637571 /nfs/dbraw/zinc/63/75/71/343637571.db2.gz IBFKCSXNSLCITI-SCZZXKLOSA-N 0 0 154.253 2.648 50 0 in-vitro AFAARN CC(C)[C@@H]1CCC(=O)C[C@@H]1C 84685722 343637602 /nfs/dbraw/zinc/63/76/02/343637602.db2.gz IBFKCSXNSLCITI-WPRPVWTQSA-N 0 0 154.253 2.648 50 0 in-vitro AFAARN C[C@H]1COc2cc(Cl)ccc2N1 84767894 343637885 /nfs/dbraw/zinc/63/78/85/343637885.db2.gz FAJYAMFPPKLZNG-LURJTMIESA-N 0 0 183.638 2.533 50 0 AFAARN CC1(C)CC(=O)c2cccc(F)c21 84767491 343637907 /nfs/dbraw/zinc/63/79/07/343637907.db2.gz JWPBSHXDWNOBPC-UHFFFAOYSA-N 0 0 178.206 2.690 50 0 AFAARN C[C@H]1CNc2ccc(Cl)cc2O1 84767897 343637931 /nfs/dbraw/zinc/63/79/31/343637931.db2.gz MNCYCJSKIJWGKE-LURJTMIESA-N 0 0 183.638 2.533 50 0 AFAARN CCCCN(C)c1ccnc(Cl)c1 84744356 343637958 /nfs/dbraw/zinc/63/79/58/343637958.db2.gz RPCPLFLWFJFAPQ-UHFFFAOYSA-N 0 0 198.697 2.971 50 0 AFAARN CCCCn1ccc(C(F)(F)F)n1 85020357 343638975 /nfs/dbraw/zinc/63/89/75/343638975.db2.gz BOHNJAUMOOXBJP-UHFFFAOYSA-N 0 0 192.184 2.702 50 0 AFAARN CC(C)Cn1ccc(C(F)(F)F)n1 85020188 343638996 /nfs/dbraw/zinc/63/89/96/343638996.db2.gz NYBYYTWVFAAHNG-UHFFFAOYSA-N 0 0 192.184 2.558 50 0 in-vitro AFAARN CC(C)CC1(CO)CCCCC1 85037561 343639043 /nfs/dbraw/zinc/63/90/43/343639043.db2.gz XTLGAMGHIWTCAH-UHFFFAOYSA-N 0 0 170.296 2.975 50 0 AFAARN CC[P@H](=O)Oc1ccccc1 85221688 343641683 /nfs/dbraw/zinc/64/16/83/343641683.db2.gz WYSWAQOXJJHWCE-UHFFFAOYSA-N 0 0 170.148 2.560 50 0 AFAARN Cc1cc(O)ccc1C(=O)C(C)C 85223867 343641688 /nfs/dbraw/zinc/64/16/88/343641688.db2.gz IKJSSIGCMJNMLN-UHFFFAOYSA-N 0 0 178.231 2.539 50 0 AFAARN Cc1ccc2c(Cl)c(O)ccc2n1 85385436 343642691 /nfs/dbraw/zinc/64/26/91/343642691.db2.gz UJLNMPLONUMQOO-UHFFFAOYSA-N 0 0 193.633 2.902 50 0 AFAARN Cc1cc2c(Cl)c(F)cnc2[nH]1 85344418 343642844 /nfs/dbraw/zinc/64/28/44/343642844.db2.gz IUUCGVQZEADVHH-UHFFFAOYSA-N 0 0 184.601 2.664 50 0 AFAARN Cc1cc(-c2oncc2C)ccc1O 85393619 343643056 /nfs/dbraw/zinc/64/30/56/343643056.db2.gz FOAQDDDDRAMQPH-UHFFFAOYSA-N 0 0 189.214 2.664 50 0 AFAARN Cc1ccc2cccnc2c1F 85399633 343643613 /nfs/dbraw/zinc/64/36/13/343643613.db2.gz HVEWBBAQMKACPR-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 in-vitro AFAARN CCn1c(C)nc2ccc(F)c(F)c21 85477322 343644069 /nfs/dbraw/zinc/64/40/69/343644069.db2.gz SKDUYSLVKIQPBU-UHFFFAOYSA-N 0 0 196.200 2.643 50 0 in-vitro AFAARN CC[C@H](C)Nc1cccnc1C 85711818 343646574 /nfs/dbraw/zinc/64/65/74/343646574.db2.gz JPRPLIOZHBYWHD-QMMMGPOBSA-N 0 0 164.252 2.600 50 0 AFAARN CCC(CC)Nc1cccnc1C 85712134 343646619 /nfs/dbraw/zinc/64/66/19/343646619.db2.gz YJAMAWDRFHKDGO-UHFFFAOYSA-N 0 0 178.279 2.991 50 0 AFAARN Cc1ncccc1NC1CCCC1 85711640 343646627 /nfs/dbraw/zinc/64/66/27/343646627.db2.gz LDTAHVODYACQSR-UHFFFAOYSA-N 0 0 176.263 2.745 50 0 AFAARN CC[C@H](C)CNc1cccnc1C 85712016 343646647 /nfs/dbraw/zinc/64/66/47/343646647.db2.gz ICLVDRLQMHSYGD-VIFPVBQESA-N 0 0 178.279 2.848 50 0 AFAARN Cc1ncccc1NCc1ccco1 85711867 343646772 /nfs/dbraw/zinc/64/67/72/343646772.db2.gz ZYMQGHBPBLUUFM-UHFFFAOYSA-N 0 0 188.230 2.595 50 0 AFAARN Cc1ncccc1N[C@@H](C)C(C)C 85712173 343647060 /nfs/dbraw/zinc/64/70/60/343647060.db2.gz BUZIDXWJLGVGSI-VIFPVBQESA-N 0 0 178.279 2.846 50 0 AFAARN Cc1ncccc1N[C@H](C)C(C)C 85712176 343647248 /nfs/dbraw/zinc/64/72/48/343647248.db2.gz BUZIDXWJLGVGSI-SECBINFHSA-N 0 0 178.279 2.846 50 0 AFAARN CC(C)n1ccc2c(N)cccc21 85863786 343647657 /nfs/dbraw/zinc/64/76/57/343647657.db2.gz ZYGRPQHCDGNMML-UHFFFAOYSA-N 0 0 174.247 2.804 50 0 AFAARN Cc1cc(F)c(Cl)cc1F 86498412 343651941 /nfs/dbraw/zinc/65/19/41/343651941.db2.gz NTIQFDUFBNLENP-UHFFFAOYSA-N 0 0 162.566 2.927 50 0 AFAARN CSc1nc(Cl)ncc1Cl 86622348 343653109 /nfs/dbraw/zinc/65/31/09/343653109.db2.gz KVNQTSPPLQWYSO-UHFFFAOYSA-N 0 0 195.074 2.505 50 0 AFAARN CCC(=O)c1sccc1Cl 87620924 343662917 /nfs/dbraw/zinc/66/29/17/343662917.db2.gz XMICKSYLNWDKFF-UHFFFAOYSA-N 0 0 174.652 2.994 50 0 AFAARN Cc1c(Cl)cc(F)c(N)c1F 88611802 343671739 /nfs/dbraw/zinc/67/17/39/343671739.db2.gz LDVPVNGNTABHRV-UHFFFAOYSA-N 0 0 177.581 2.509 50 0 in-vitro AFAARN CCCCC(CC)(COC)COC 88462674 343671741 /nfs/dbraw/zinc/67/17/41/343671741.db2.gz NDAOWAVNIYQCLK-UHFFFAOYSA-N 0 0 188.311 2.866 50 0 AFAARN Cc1ccc2cc[nH]c2c1F 89209060 343673211 /nfs/dbraw/zinc/67/32/11/343673211.db2.gz XYYYCBWIKBYOJZ-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN CC(C)c1[nH]nc2ccnc(Cl)c12 89220112 343673323 /nfs/dbraw/zinc/67/33/23/343673323.db2.gz YAYNGDQEUOQIHG-UHFFFAOYSA-N 0 0 195.653 2.735 50 0 AFAARN CCc1c[nH]c2c(F)cccc12 89203986 343673359 /nfs/dbraw/zinc/67/33/59/343673359.db2.gz ZEGZBQWGJHFSHC-UHFFFAOYSA-N 0 0 163.195 2.869 50 0 AFAARN CCC(=O)NCC(C)(C)CC(C)C 89941758 343674457 /nfs/dbraw/zinc/67/44/57/343674457.db2.gz GYCBEHKCLGRYAF-UHFFFAOYSA-N 0 0 185.311 2.585 50 0 AFAARN Cc1ccc(OC(F)(F)F)cc1O 91252037 343676775 /nfs/dbraw/zinc/67/67/75/343676775.db2.gz IBICZXOZBCKSKR-UHFFFAOYSA-N 0 0 192.136 2.599 50 0 AFAARN Cc1cccc(Br)c1C=O 91252052 343676919 /nfs/dbraw/zinc/67/69/19/343676919.db2.gz VGOIJJANJVWLQO-UHFFFAOYSA-N 0 0 199.047 2.570 50 0 in-vitro AFAARN Cc1cc(N)c(F)cc1C(F)(F)F 91252184 343676929 /nfs/dbraw/zinc/67/69/29/343676929.db2.gz SCCCZPNCTRGYDF-UHFFFAOYSA-N 0 0 193.143 2.735 50 0 AFAARN Cc1ccc2c(c1)SCCN2 91305702 343677474 /nfs/dbraw/zinc/67/74/74/343677474.db2.gz RWIXAXMOFJECFX-UHFFFAOYSA-N 0 0 165.261 2.513 50 0 in-vitro AFAARN Cc1cc(Cl)c2ccncc2n1 91691623 343677886 /nfs/dbraw/zinc/67/78/86/343677886.db2.gz BTWUWVSDZFRDGY-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN Cc1csc2cnc(Cl)nc12 91691379 343677983 /nfs/dbraw/zinc/67/79/83/343677983.db2.gz AQBLWMRQXJGHSE-UHFFFAOYSA-N 0 0 184.651 2.653 50 0 AFAARN Cc1ncc(Cl)c2cc[nH]c12 91692721 343678005 /nfs/dbraw/zinc/67/80/05/343678005.db2.gz YNYMGYDEMOWCTD-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN CC(C)Oc1cc(Cl)ccn1 91366055 343678153 /nfs/dbraw/zinc/67/81/53/343678153.db2.gz SYMWKRNJBIFQND-UHFFFAOYSA-N 0 0 171.627 2.522 50 0 in-vitro AFAARN Cc1ccc(-c2cnco2)cc1C 95215883 343682264 /nfs/dbraw/zinc/68/22/64/343682264.db2.gz SBHWIRLFXUQIRQ-UHFFFAOYSA-N 0 0 173.215 2.958 50 0 AFAARN Cc1ccc(OC(F)F)c(F)c1F 95215662 343682414 /nfs/dbraw/zinc/68/24/14/343682414.db2.gz XIIXVBDZRDONOX-UHFFFAOYSA-N 0 0 194.127 2.875 50 0 AFAARN CCc1ccccc1SC 95147717 343682652 /nfs/dbraw/zinc/68/26/52/343682652.db2.gz WEBZMGHVGASLFJ-UHFFFAOYSA-N 0 0 152.262 2.971 50 0 AFAARN CCCCc1cccc(F)n1 95147696 343682697 /nfs/dbraw/zinc/68/26/97/343682697.db2.gz CBGHPDRYKHZSFC-UHFFFAOYSA-N 0 0 153.200 2.563 50 0 AFAARN Cc1ccc2c(c1)C(C)(C)CC(=O)N2 95496140 343683854 /nfs/dbraw/zinc/68/38/54/343683854.db2.gz XQSXUDFDIMWBNI-UHFFFAOYSA-N 0 0 189.258 2.615 50 0 in-vitro AFAARN Cc1cccc2c1NC(=O)CC2(C)C 95496144 343683858 /nfs/dbraw/zinc/68/38/58/343683858.db2.gz LLIIGIZPLMNHEA-UHFFFAOYSA-N 0 0 189.258 2.615 50 0 AFAARN CCCC[C@@H](CC)OC(C)=O 95618214 343684285 /nfs/dbraw/zinc/68/42/85/343684285.db2.gz QICIMADZMWGDTQ-SECBINFHSA-N 0 0 158.241 2.518 50 0 endogenous,in-man AFAARN C=Cc1ccc(C(F)(F)F)nc1 95628502 343684309 /nfs/dbraw/zinc/68/43/09/343684309.db2.gz AIHPVJCBRPRENO-UHFFFAOYSA-N 0 0 173.137 2.743 50 0 AFAARN CC(C)Oc1ccc(Cl)c(O)c1 95710788 343685934 /nfs/dbraw/zinc/68/59/34/343685934.db2.gz GCNXSWJKGRGPII-UHFFFAOYSA-N 0 0 186.638 2.833 50 0 AFAARN CC(C)n1ccc2c(Cl)ncnc21 95707451 343685975 /nfs/dbraw/zinc/68/59/75/343685975.db2.gz OISMAEWRUUQMSY-UHFFFAOYSA-N 0 0 195.653 2.666 50 0 AFAARN CC(C)Oc1cc(Cl)ccc1O 95710679 343686045 /nfs/dbraw/zinc/68/60/45/343686045.db2.gz MNXMTXUDXVRPES-UHFFFAOYSA-N 0 0 186.638 2.833 50 0 AFAARN CC(C)c1ccc(F)c(O)c1 95710381 343686140 /nfs/dbraw/zinc/68/61/40/343686140.db2.gz MYWCEOVGYHNCGQ-UHFFFAOYSA-N 0 0 154.184 2.655 50 0 AFAARN Cc1cc2nccc(Cl)c2o1 95708219 343686153 /nfs/dbraw/zinc/68/61/53/343686153.db2.gz XWOCZGIJCBPCQX-UHFFFAOYSA-N 0 0 167.595 2.790 50 0 AFAARN CC[C@@H](O)c1cccc(F)c1C 95729385 343686464 /nfs/dbraw/zinc/68/64/64/343686464.db2.gz AAVAMMGNKYZHOG-SNVBAGLBSA-N 0 0 168.211 2.578 50 0 in-vitro AFAARN CCC(=O)c1cccc(F)c1C 95729626 343686509 /nfs/dbraw/zinc/68/65/09/343686509.db2.gz KMCVXXMXOUVNFE-UHFFFAOYSA-N 0 0 166.195 2.727 50 0 in-vitro AFAARN CCCCOc1cc(C=O)ccc1F 95732284 343686611 /nfs/dbraw/zinc/68/66/11/343686611.db2.gz RGRRAQLFZSNOFA-UHFFFAOYSA-N 0 0 196.221 2.817 50 0 AFAARN CCc1cc2ncnc(Cl)c2s1 95743165 343687090 /nfs/dbraw/zinc/68/70/90/343687090.db2.gz NGDXZQYZVYWVLN-UHFFFAOYSA-N 0 0 198.678 2.907 50 0 AFAARN Cc1c[nH]c2ncc(Cl)cc12 95803740 343687750 /nfs/dbraw/zinc/68/77/50/343687750.db2.gz IVBWBKPMVCCGOO-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1ccc2nc(C)nc(Cl)c2c1 95830492 343688016 /nfs/dbraw/zinc/68/80/16/343688016.db2.gz JXJIMWVOELGXPO-UHFFFAOYSA-N 0 0 192.649 2.900 50 0 AFAARN CC/C=C/CC/C=C\COC(C)=O 95845707 343688576 /nfs/dbraw/zinc/68/85/76/343688576.db2.gz UHONGPVFPQQOSO-PXJZJIAOSA-N 0 0 182.263 2.852 50 0 AFAARN Cc1cc(C(F)F)cnc1Cl 95836488 343688594 /nfs/dbraw/zinc/68/85/94/343688594.db2.gz DRMQKYXFWZBFIV-UHFFFAOYSA-N 0 0 177.581 2.981 50 0 AFAARN Cc1cc(C)c2cnccc2c1 95883895 343689071 /nfs/dbraw/zinc/68/90/71/343689071.db2.gz KAXQBGPFESZQIL-UHFFFAOYSA-N 0 0 157.216 2.852 50 0 in-vitro AFAARN Cc1ccc2c(c1)SCCCN2 95884068 343689200 /nfs/dbraw/zinc/68/92/00/343689200.db2.gz CYZUZKUAVHWEHR-UHFFFAOYSA-N 0 0 179.288 2.903 50 0 in-vitro AFAARN CC1(C)CCNc2c(F)cccc21 95917727 343689814 /nfs/dbraw/zinc/68/98/14/343689814.db2.gz BGBLEQYVGGLHRH-UHFFFAOYSA-N 0 0 179.238 2.919 50 0 AFAARN CCc1ccccc1C(=O)C1CC1 95934022 343691090 /nfs/dbraw/zinc/69/10/90/343691090.db2.gz VTIRXONSPGSLQR-UHFFFAOYSA-N 0 0 174.243 2.842 50 0 AFAARN Cc1cc(-c2ncccc2N)cs1 95942500 343692303 /nfs/dbraw/zinc/69/23/03/343692303.db2.gz RZULRKRUQPCMBG-UHFFFAOYSA-N 0 0 190.271 2.701 50 0 in-vitro AFAARN CCc1c[nH]c2cc(F)ccc12 96029511 343692865 /nfs/dbraw/zinc/69/28/65/343692865.db2.gz CJTSVDGYLPWOBQ-UHFFFAOYSA-N 0 0 163.195 2.869 50 0 AFAARN CCc1c[nH]c2ccc(F)cc12 96029507 343692881 /nfs/dbraw/zinc/69/28/81/343692881.db2.gz RFBNUZFGPDMNJA-UHFFFAOYSA-N 0 0 163.195 2.869 50 0 AFAARN Cc1ccnc([C@@H]2CCCCC2=O)c1 96027464 343692924 /nfs/dbraw/zinc/69/29/24/343692924.db2.gz KWBJCDRHFMFBJW-JTQLQIEISA-N 0 0 189.258 2.617 50 0 AFAARN Cc1ccnc([C@H]2CCCCC2=O)c1 96027465 343692933 /nfs/dbraw/zinc/69/29/33/343692933.db2.gz KWBJCDRHFMFBJW-SNVBAGLBSA-N 0 0 189.258 2.617 50 0 AFAARN Cc1ccc(N=S=O)c(Cl)c1 96032103 343693200 /nfs/dbraw/zinc/69/32/00/343693200.db2.gz PHSMSKVNONETCB-UHFFFAOYSA-N 0 0 187.651 2.677 50 0 AFAARN Cc1cccc(Cl)c1N=S=O 96032109 343693230 /nfs/dbraw/zinc/69/32/30/343693230.db2.gz MKBNCMDHWZBDTG-UHFFFAOYSA-N 0 0 187.651 2.677 50 0 AFAARN Cc1ccc(NC2CCCC2)cn1 96033322 343693237 /nfs/dbraw/zinc/69/32/37/343693237.db2.gz HMVHNZSKRPDWIE-UHFFFAOYSA-N 0 0 176.263 2.745 50 0 AFAARN Cc1ccc(N=S=O)cc1Cl 96032106 343693245 /nfs/dbraw/zinc/69/32/45/343693245.db2.gz BZLUAWAGNGJKAK-UHFFFAOYSA-N 0 0 187.651 2.677 50 0 AFAARN Cc1ccc(Cl)cc1N=S=O 96032105 343693542 /nfs/dbraw/zinc/69/35/42/343693542.db2.gz GUDPXMSDRDDMNS-UHFFFAOYSA-N 0 0 187.651 2.677 50 0 AFAARN Cc1cccc2c(N)cc(=S)[nH]c12 96034611 343694583 /nfs/dbraw/zinc/69/45/83/343694583.db2.gz HEUXZCNVPPDKRX-UHFFFAOYSA-N 0 0 190.271 2.788 50 0 in-vitro AFAARN CCc1ccc(OC)c(Cl)c1 96191906 343694817 /nfs/dbraw/zinc/69/48/17/343694817.db2.gz PDANEMKPCQPBOO-UHFFFAOYSA-N 0 0 170.639 2.911 50 0 AFAARN CCc1cccc(Cl)c1C=O 96300600 343695360 /nfs/dbraw/zinc/69/53/60/343695360.db2.gz CYSFALQZJWJRIJ-UHFFFAOYSA-N 0 0 168.623 2.715 50 0 in-vitro AFAARN Cc1cccc(C)c1-c1ccc(=O)[nH]c1 96311989 343696045 /nfs/dbraw/zinc/69/60/45/343696045.db2.gz GSYUKOCUQQXADF-UHFFFAOYSA-N 0 0 199.253 2.659 50 0 AFAARN Cc1cc2c(F)cccc2[nH]1 96320691 343696051 /nfs/dbraw/zinc/69/60/51/343696051.db2.gz PHGHGDMLJZDQIR-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 in-vitro AFAARN CC1=CCCN(C(=O)OC(C)(C)C)C1 96372392 343696771 /nfs/dbraw/zinc/69/67/71/343696771.db2.gz CGTRFKXCKHZQAV-UHFFFAOYSA-N 0 0 197.278 2.574 50 0 in-vitro AFAARN CC1=CCN(C(=O)OC(C)(C)C)CC1 96372391 343696838 /nfs/dbraw/zinc/69/68/38/343696838.db2.gz UPUZWYFQRARJNC-UHFFFAOYSA-N 0 0 197.278 2.574 50 0 in-vitro AFAARN CC1(C)Cc2ccccc2C1 96327982 343696886 /nfs/dbraw/zinc/69/68/86/343696886.db2.gz VAMWEVQXIHGFHY-UHFFFAOYSA-N 0 0 146.233 2.811 50 0 AFAARN Cc1cc(N)cc(C(C)C)c1 98071661 343704885 /nfs/dbraw/zinc/70/48/85/343704885.db2.gz HQRMXTLFAMXXGD-UHFFFAOYSA-N 0 0 149.237 2.701 50 0 AFAARN Cc1ccc(Cl)c(N)c1C 98095654 343705562 /nfs/dbraw/zinc/70/55/62/343705562.db2.gz ZPORQEZADTUGGW-UHFFFAOYSA-N 0 0 155.628 2.539 50 0 in-vitro AFAARN Cc1nc2cc(Cl)c(N)cc2s1 98178143 343705930 /nfs/dbraw/zinc/70/59/30/343705930.db2.gz MOWJTBJTHSFSBO-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 in-vitro AFAARN Cc1cnc2c(N)cccc2c1Cl 98178866 343706073 /nfs/dbraw/zinc/70/60/73/343706073.db2.gz GVGAPHXGJFPCPB-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 AFAARN Cc1c(Cl)ccc2c1C(=O)CC2 98178572 343706207 /nfs/dbraw/zinc/70/62/07/343706207.db2.gz YZVNTBGRVBMHBL-UHFFFAOYSA-N 0 0 180.634 2.777 50 0 AFAARN Cc1ccc2c(Cl)ncnc2c1C 98180997 343706491 /nfs/dbraw/zinc/70/64/91/343706491.db2.gz FVBAQPQQUYXQAW-UHFFFAOYSA-N 0 0 192.649 2.900 50 0 AFAARN Cc1ccc(O)c(F)c1C(F)(F)F 98210796 343707439 /nfs/dbraw/zinc/70/74/39/343707439.db2.gz SBNBGNCNPZXYBY-UHFFFAOYSA-N 0 0 194.127 2.859 50 0 AFAARN Cc1c[nH]c2cccc(F)c12 98213754 343707536 /nfs/dbraw/zinc/70/75/36/343707536.db2.gz XZHNRJJOZMNBDT-UHFFFAOYSA-N 0 0 149.168 2.615 50 0 AFAARN Cc1c(F)cc(N)cc1C(F)(F)F 98210863 343707580 /nfs/dbraw/zinc/70/75/80/343707580.db2.gz CXWOYFJONISRPF-UHFFFAOYSA-N 0 0 193.143 2.735 50 0 AFAARN CCc1c[nH]c2cccc(F)c12 98213775 343707651 /nfs/dbraw/zinc/70/76/51/343707651.db2.gz PBFCGWSTZBRVPN-UHFFFAOYSA-N 0 0 163.195 2.869 50 0 AFAARN Cc1c(F)cc(Cl)c(C=O)c1F 98210773 343707668 /nfs/dbraw/zinc/70/76/68/343707668.db2.gz LVQXXSZQUSARQC-UHFFFAOYSA-N 0 0 190.576 2.739 50 0 AFAARN Cc1ccc(N)c(F)c1C(F)(F)F 98210862 343707742 /nfs/dbraw/zinc/70/77/42/343707742.db2.gz SGOYXSAEVSJODM-UHFFFAOYSA-N 0 0 193.143 2.735 50 0 AFAARN C[C@H]1CC[C@H](C)CC1 100004898 343707931 /nfs/dbraw/zinc/70/79/31/343707931.db2.gz QRMPKOFEUHIBNM-OCAPTIKFSA-N 0 0 112.216 2.833 50 0 AFAARN CC1C(C)C(C)C(C)C1C 100009672 343708499 /nfs/dbraw/zinc/70/84/99/343708499.db2.gz CWGVZWICOCBBLO-UHFFFAOYSA-N 0 0 135.230 2.972 50 0 AFAARN CCC(C)(C)[C@H]1CC[C@H](O)CC1 100023116 343708946 /nfs/dbraw/zinc/70/89/46/343708946.db2.gz VDQZABQVXYELSI-AOOOYVTPSA-N 0 0 170.296 2.974 50 0 AFAARN CC[C@H](C)[C@H]1N=C(C)[C@@H](C)S1 100048378 343709802 /nfs/dbraw/zinc/70/98/02/343709802.db2.gz FLBOQJFNAYJWIA-ZQARSLAVSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN CC[C@H](C)[C@@H]1N=C(C)[C@@H](C)S1 100048384 343709804 /nfs/dbraw/zinc/70/98/04/343709804.db2.gz FLBOQJFNAYJWIA-NBEYISGCSA-N 0 0 171.309 2.955 50 0 endogenous,in-man AFAARN CCC(C)(C)N(O)C(C)(C)C 100125861 343711567 /nfs/dbraw/zinc/71/15/67/343711567.db2.gz RRUMSABVDBCPNH-UHFFFAOYSA-N 0 0 158.265 2.621 50 0 AFAARN C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](CO)(C3)C2 100245339 343713767 /nfs/dbraw/zinc/71/37/67/343713767.db2.gz RVWLWJAOIBEWAV-WNGYAQOMSA-N 0 0 194.318 2.975 50 0 AFAARN C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](O)(C3)C2 100258765 343714283 /nfs/dbraw/zinc/71/42/83/343714283.db2.gz LBWCITVBZLTEKW-CDECOKDKSA-N 0 0 180.291 2.728 50 0 AFAARN CCC(C)(C)[C@H]1CC[C@@H](O)CC1 103614189 343727582 /nfs/dbraw/zinc/72/75/82/343727582.db2.gz VDQZABQVXYELSI-MGCOHNPYSA-N 0 0 170.296 2.974 50 0 AFAARN Cc1c(N)sc2c1CCCC2 100640978 343719244 /nfs/dbraw/zinc/71/92/44/343719244.db2.gz VKSSAYDRUIZCST-UHFFFAOYSA-N 0 0 167.277 2.518 50 0 in-vitro AFAARN CCC[C@H](C)[C@H](O)[C@H](C)CC 100810457 343720587 /nfs/dbraw/zinc/72/05/87/343720587.db2.gz MWWSGOVAPIIIAZ-KXUCPTDWSA-N 0 0 158.285 2.830 50 0 AFAARN CCC[C@H](C)[C@@H](O)[C@H](C)CC 100810463 343720570 /nfs/dbraw/zinc/72/05/70/343720570.db2.gz MWWSGOVAPIIIAZ-UTLUCORTSA-N 0 0 158.285 2.830 50 0 AFAARN C1=C2CC[C@@H]3C=C4CC[C@@H]1[C@H]4[C@@H]23 101082365 343722606 /nfs/dbraw/zinc/72/26/06/343722606.db2.gz MJIHERHSZFWSLY-IGCXTIMSSA-N 0 0 158.244 2.919 50 0 AFAARN CC12CCCC(C)(CCC1)N2O 103686123 343727553 /nfs/dbraw/zinc/72/75/53/343727553.db2.gz GGWCZKZSILYISB-UHFFFAOYSA-N 0 0 168.260 2.519 50 0 AFAARN CC1=NO[C@H]2CCC=CCC[C@@H]12 104044176 343728144 /nfs/dbraw/zinc/72/81/44/343728144.db2.gz WNDBIHKXFOBPPC-UWVGGRQHSA-N 0 0 165.236 2.508 50 0 AFAARN CC1=NO[C@@H]2CCC=CCC[C@@H]12 104044181 343728188 /nfs/dbraw/zinc/72/81/88/343728188.db2.gz WNDBIHKXFOBPPC-VHSXEESVSA-N 0 0 165.236 2.508 50 0 AFAARN Cc1nc2c(F)cccc2s1 104461621 343731798 /nfs/dbraw/zinc/73/17/98/343731798.db2.gz WZBYTBBEILWUMI-UHFFFAOYSA-N 0 0 167.208 2.744 50 0 AFAARN O=C1c2ccccc2CCCC1(F)F 104462810 343732139 /nfs/dbraw/zinc/73/21/39/343732139.db2.gz XKIOHCHHAWSCTB-UHFFFAOYSA-N 0 0 196.196 2.841 50 0 AFAARN CC(C)c1ccc2c(c1)C(=O)[C@@H](C)O2 105738294 343737056 /nfs/dbraw/zinc/73/70/56/343737056.db2.gz OLUVTZRYCADIKY-MRVPVSSYSA-N 0 0 190.242 2.774 50 0 AFAARN O=Cc1ccccc1C1CCC1 107159416 343745394 /nfs/dbraw/zinc/74/53/94/343745394.db2.gz OXJFDUURJXWYBN-UHFFFAOYSA-N 0 0 160.216 2.767 50 0 AFAARN CC(F)(F)c1ccc(C=O)cc1 107268236 343748556 /nfs/dbraw/zinc/74/85/56/343748556.db2.gz GNYSRMQNMACKRL-UHFFFAOYSA-N 0 0 170.158 2.611 50 0 in-vitro AFAARN CC(C)(C)c1ccc2c(c1)NCC2 113080415 343756772 /nfs/dbraw/zinc/75/67/72/343756772.db2.gz FXADKCMBPNFSJC-UHFFFAOYSA-N 0 0 175.275 2.952 50 0 AFAARN CCc1ccc(C(=O)OC)c(CC)c1 114206166 343761855 /nfs/dbraw/zinc/76/18/55/343761855.db2.gz DWBNOJJRJJVENF-UHFFFAOYSA-N 0 0 192.258 2.598 50 0 in-vitro AFAARN C[C@@H]1c2ccc(O)cc2C[C@H]1C 114386355 343762559 /nfs/dbraw/zinc/76/25/59/343762559.db2.gz ABWSMLAWUHYFPX-SFYZADRCSA-N 0 0 162.232 2.688 50 0 AFAARN C[C@@H]1Cc2cc(O)ccc2[C@@H]1C 114386349 343762769 /nfs/dbraw/zinc/76/27/69/343762769.db2.gz ABWSMLAWUHYFPX-HTQZYQBOSA-N 0 0 162.232 2.688 50 0 AFAARN C[C@H]1Cc2cc(O)ccc2[C@H]1C 114386358 343762778 /nfs/dbraw/zinc/76/27/78/343762778.db2.gz ABWSMLAWUHYFPX-YUMQZZPRSA-N 0 0 162.232 2.688 50 0 AFAARN C[C@H]1Cc2cc(O)ccc2[C@@H]1C 114386352 343762814 /nfs/dbraw/zinc/76/28/14/343762814.db2.gz ABWSMLAWUHYFPX-JGVFFNPUSA-N 0 0 162.232 2.688 50 0 AFAARN CC(C)CSc1ccc(O)cn1 115708637 343767022 /nfs/dbraw/zinc/76/70/22/343767022.db2.gz KNHJTTQHXRDTNK-UHFFFAOYSA-N 0 0 183.276 2.535 50 0 AFAARN COC(=O)CC1CCC(C)(C)CC1 117268319 343772438 /nfs/dbraw/zinc/77/24/38/343772438.db2.gz GDZXZUMBOAQHIK-UHFFFAOYSA-N 0 0 184.279 2.766 50 0 AFAARN Fc1c(Cl)ccnc1C(F)(F)F 118098504 343774592 /nfs/dbraw/zinc/77/45/92/343774592.db2.gz KBCIHYHTVJEVBN-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN C/C(=C\Br)c1ccncc1 118232206 343775076 /nfs/dbraw/zinc/77/50/76/343775076.db2.gz VXANMPCZLCIFMM-VOTSOKGWSA-N 0 0 198.063 2.837 50 0 AFAARN C=C(C)c1ccc(Br)nc1 141957449 344009111 /nfs/dbraw/zinc/00/91/11/344009111.db2.gz TUVPZXKIBHJGEV-UHFFFAOYSA-N 0 0 198.063 2.877 50 0 AFAARN CC(C)c1cccc(N)c1F 137696013 343986992 /nfs/dbraw/zinc/98/69/92/343986992.db2.gz IYIIKUFAIFIFTK-UHFFFAOYSA-N 0 0 153.200 2.531 50 0 AFAARN CSc1cc(Cl)nc(Cl)n1 138546866 343989533 /nfs/dbraw/zinc/98/95/33/343989533.db2.gz OYUCPHYZEOODST-UHFFFAOYSA-N 0 0 195.074 2.505 50 0 AFAARN [O-]c1cc(F)cc(Cl)c1Cl 138933175 343991590 /nfs/dbraw/zinc/99/15/90/343991590.db2.gz VKORBYSIMQWPHG-UHFFFAOYSA-N 0 0 180.993 2.838 50 0 AFAARN c1ccc2c(N3CCCC3)cc[nH+]c2c1 139157825 343993254 /nfs/dbraw/zinc/99/32/54/343993254.db2.gz KMHBJKGSMYLCDP-UHFFFAOYSA-N 0 0 198.269 2.835 50 0 AFAARN C=Cc1ccc(Cn2ccnc2)cc1 139788469 343996414 /nfs/dbraw/zinc/99/64/14/343996414.db2.gz RURRSGMFTZVXKB-UHFFFAOYSA-N 0 0 184.242 2.574 50 0 AFAARN CCOc1cc(Cl)ccc1C=O 140644163 344001013 /nfs/dbraw/zinc/00/10/13/344001013.db2.gz NAPVTPDPCOKGIC-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 AFAARN CC1(C)CCc2cccc(C=O)c2O1 140772024 344001542 /nfs/dbraw/zinc/00/15/42/344001542.db2.gz RIDVVSLGHIBFMK-UHFFFAOYSA-N 0 0 190.242 2.603 50 0 AFAARN CC(F)(F)c1ccc(Cl)nc1 141718367 344007784 /nfs/dbraw/zinc/00/77/84/344007784.db2.gz MIPDOKCSQCJWNE-UHFFFAOYSA-N 0 0 177.581 2.847 50 0 AFAARN COc1cc(C)c(Cl)cc1C 141903661 344008882 /nfs/dbraw/zinc/00/88/82/344008882.db2.gz PDOPWXBXJAMQLL-UHFFFAOYSA-N 0 0 170.639 2.965 50 0 AFAARN O=[N+]([O-])c1cc2cc[nH]c2cc1Cl 142035535 344009790 /nfs/dbraw/zinc/00/97/90/344009790.db2.gz WZVBKWHXWRBUHL-UHFFFAOYSA-N 0 0 196.593 2.730 50 0 in-vitro AFAARN Nc1cc(F)c(F)cc1C(F)(F)F 143031481 344016156 /nfs/dbraw/zinc/01/61/56/344016156.db2.gz VMBANTPGXUQMLI-UHFFFAOYSA-N 0 0 197.106 2.566 50 0 AFAARN Nc1ccc(Cl)c(C(F)F)c1 143674226 344021631 /nfs/dbraw/zinc/02/16/31/344021631.db2.gz RYIPCUZDQJTFNB-UHFFFAOYSA-N 0 0 177.581 2.860 50 0 AFAARN Cc1noc(-c2cccc(Cl)c2)n1 143708046 344021644 /nfs/dbraw/zinc/02/16/44/344021644.db2.gz GEGNIDTZDATOKH-UHFFFAOYSA-N 0 0 194.621 2.698 50 0 AFAARN Cc1c(Cl)ccc(Cl)c1N 144162697 344024994 /nfs/dbraw/zinc/02/49/94/344024994.db2.gz ZAQGLDMWELFZPL-UHFFFAOYSA-N 0 0 176.046 2.884 50 0 AFAARN CCOC(=O)c1csc(Cl)c1 144267875 344025519 /nfs/dbraw/zinc/02/55/19/344025519.db2.gz OUTKEMKTBAXWGW-UHFFFAOYSA-N 0 0 190.651 2.578 50 0 AFAARN COc1ccccc1C12CC(C1)C2 144547401 344027681 /nfs/dbraw/zinc/02/76/81/344027681.db2.gz SHELIZUXKBACHF-UHFFFAOYSA-N 0 0 174.243 2.747 50 0 AFAARN Cc1ccc(Cl)c(F)c1F 145390125 344032773 /nfs/dbraw/zinc/03/27/73/344032773.db2.gz GQFBXLHLFPEINS-UHFFFAOYSA-N 0 0 162.566 2.927 50 0 AFAARN C[C@@H]1CC=C(Cl)CC1 146009952 344037656 /nfs/dbraw/zinc/03/76/56/344037656.db2.gz KTJOJGBCWCZFKW-ZCFIWIBFSA-N 0 0 130.618 2.929 50 0 AFAARN C[C@H]1CC=C(Cl)CC1 146009753 344037958 /nfs/dbraw/zinc/03/79/58/344037958.db2.gz KTJOJGBCWCZFKW-LURJTMIESA-N 0 0 130.618 2.929 50 0 AFAARN Cc1ccc(F)c2cnccc12 146183895 344039418 /nfs/dbraw/zinc/03/94/18/344039418.db2.gz IXKBAENFDWJMNC-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 AFAARN Cc1c(C)n(C)c2ccc(O)cc12 146390915 344040866 /nfs/dbraw/zinc/04/08/66/344040866.db2.gz VXAIEZQYMTYPDN-UHFFFAOYSA-N 0 0 175.231 2.501 50 0 AFAARN CCc1cc(Cl)ccc1NC(C)=O 146508778 344040899 /nfs/dbraw/zinc/04/08/99/344040899.db2.gz JCWKGBAIRLEIKN-UHFFFAOYSA-N 0 0 197.665 2.861 50 0 AFAARN CC(=O)OCc1ccc(C)c(Cl)c1 146781779 344041872 /nfs/dbraw/zinc/04/18/72/344041872.db2.gz SHGYJCHRGKLVGT-UHFFFAOYSA-N 0 0 198.649 2.712 50 0 AFAARN Cc1cc(C=O)c(F)cc1Cl 146809888 344042000 /nfs/dbraw/zinc/04/20/00/344042000.db2.gz NRYMNJWMQFXIAC-UHFFFAOYSA-N 0 0 172.586 2.600 50 0 AFAARN Cc1cc(N)cc(C(F)(F)F)c1C 147485103 344044325 /nfs/dbraw/zinc/04/43/25/344044325.db2.gz PBGMSCAGPWRIJS-UHFFFAOYSA-N 0 0 189.180 2.904 50 0 AFAARN CC(C)Oc1cc(F)cc(F)c1 148683697 344057527 /nfs/dbraw/zinc/05/75/27/344057527.db2.gz NZJBBOZQUNQHHD-UHFFFAOYSA-N 0 0 172.174 2.752 50 0 in-vitro AFAARN COc1cc(F)c(C)cc1Cl 149695959 344070231 /nfs/dbraw/zinc/07/02/31/344070231.db2.gz FIGSTRCRAPBCDV-UHFFFAOYSA-N 0 0 174.602 2.796 50 0 in-vitro AFAARN CCCOc1ncc(C)cc1Cl 150175912 344077914 /nfs/dbraw/zinc/07/79/14/344077914.db2.gz BZTHPZBWRGKZPM-UHFFFAOYSA-N 0 0 185.654 2.832 50 0 AFAARN Cc1cc2nc(Cl)ccc2[nH]1 150229708 344078696 /nfs/dbraw/zinc/07/86/96/344078696.db2.gz WQMWLVOPXWKGIE-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Oc1ccc(Cl)cc1C1CC1 150297913 344079171 /nfs/dbraw/zinc/07/91/71/344079171.db2.gz PQWPXQNBBFTKMB-UHFFFAOYSA-N 0 0 168.623 2.923 50 0 AFAARN Cc1ccc(-c2cccc(O)c2)cn1 156620290 344092182 /nfs/dbraw/zinc/09/21/82/344092182.db2.gz ZRQSGDKKGJWFHT-UHFFFAOYSA-N 0 0 185.226 2.763 50 0 AFAARN CONCC1CCC(C(C)(C)C)CC1 157291825 344102425 /nfs/dbraw/zinc/10/24/25/344102425.db2.gz HCWUNTNFCZWMHK-UHFFFAOYSA-N 0 0 199.338 2.990 50 0 in-vitro AFAARN Cc1cc(C=O)ccc1C1CC1 162578037 344210355 /nfs/dbraw/zinc/21/03/55/344210355.db2.gz ROSGFIPJFBRBNJ-UHFFFAOYSA-N 0 0 160.216 2.685 50 0 AFAARN CC(C)Oc1cc(Cl)ccc1C=O 163059951 344218630 /nfs/dbraw/zinc/21/86/30/344218630.db2.gz IURHMROADIWENA-UHFFFAOYSA-N 0 0 198.649 2.940 50 0 AFAARN CCOc1ccc(Cl)cc1OC 163236065 344221012 /nfs/dbraw/zinc/22/10/12/344221012.db2.gz MGVDVRPWXRFQQS-UHFFFAOYSA-N 0 0 186.638 2.747 50 0 AFAARN Cc1ccc(Nc2cnccn2)cc1 163781731 344229848 /nfs/dbraw/zinc/22/98/48/344229848.db2.gz NTAZCNOYFMSVRI-UHFFFAOYSA-N 0 0 185.230 2.529 50 0 AFAARN CC(C)(C)COc1ccc(C=O)cc1 163831782 344231096 /nfs/dbraw/zinc/23/10/96/344231096.db2.gz IWSDOZWCBWRXEV-UHFFFAOYSA-N 0 0 192.258 2.924 50 0 AFAARN Cc1ccc(C=O)cc1C1CC1 164935054 344254907 /nfs/dbraw/zinc/25/49/07/344254907.db2.gz SJYXPKLIUGUXOG-UHFFFAOYSA-N 0 0 160.216 2.685 50 0 AFAARN Cc1cc(CO)ccc1C(F)(F)F 165105308 344258425 /nfs/dbraw/zinc/25/84/25/344258425.db2.gz NVDZWCVNILWFBJ-UHFFFAOYSA-N 0 0 190.164 2.506 50 0 AFAARN CCCc1noc(-c2ccccc2)n1 165551110 344266199 /nfs/dbraw/zinc/26/61/99/344266199.db2.gz VKFSHYCRZKBKBT-UHFFFAOYSA-N 0 0 188.230 2.689 50 0 AFAARN Cc1cc(N)cc(N2CCCCC2)c1 165753091 344268823 /nfs/dbraw/zinc/26/88/23/344268823.db2.gz JULYEAPKBOSKOO-UHFFFAOYSA-N 0 0 190.290 2.568 50 0 AFAARN CCc1cc(F)ccc1OC(=O)OC 166723910 344287854 /nfs/dbraw/zinc/28/78/54/344287854.db2.gz HIOMYONKUISGKQ-UHFFFAOYSA-N 0 0 198.193 2.533 50 0 AFAARN CCOC(=O)CC/C=C/C(C)(C)C 167804119 344314509 /nfs/dbraw/zinc/31/45/09/344314509.db2.gz QBLMJNSFPVTGSN-VQHVLOKHSA-N 0 0 184.279 2.932 50 0 AFAARN Fc1ccc2c(c1Cl)NCCC2 168408196 344330326 /nfs/dbraw/zinc/33/03/26/344330326.db2.gz DEDASJIPLOIEMG-UHFFFAOYSA-N 0 0 185.629 2.837 50 0 AFAARN Fc1cc(Cl)ccc1-c1nnco1 169725160 344351772 /nfs/dbraw/zinc/35/17/72/344351772.db2.gz QSKOPXOPCFHULF-UHFFFAOYSA-N 0 0 198.584 2.529 50 0 AFAARN Cc1ccc([Si](C)(C)C)cc1 169743353 344352108 /nfs/dbraw/zinc/35/21/08/344352108.db2.gz QGHURGPPCGMAMZ-UHFFFAOYSA-N 0 0 164.324 2.540 50 0 AFAARN C[Si](C)(C)C1C=CC=C1 169743357 344352119 /nfs/dbraw/zinc/35/21/19/344352119.db2.gz VMFHCJPMKUTMMQ-UHFFFAOYSA-N 0 0 138.286 2.821 50 0 AFAARN C[C@H]1CC[C@](CO)([Si](C)(C)C)C1 169832207 344352634 /nfs/dbraw/zinc/35/26/34/344352634.db2.gz ZCHARCVILOOTSR-UWVGGRQHSA-N 0 0 186.371 2.877 50 0 AFAARN C[C@H]1CC[C@@](CO)([Si](C)(C)C)C1 169832183 344352653 /nfs/dbraw/zinc/35/26/53/344352653.db2.gz ZCHARCVILOOTSR-VHSXEESVSA-N 0 0 186.371 2.877 50 0 AFAARN Cc1ccc2sc(N)nc2c1Cl 170621918 344354123 /nfs/dbraw/zinc/35/41/23/344354123.db2.gz WAQWOGYRSVPWRO-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 AFAARN CCOc1cccc(OC)c1Cl 199602047 344361758 /nfs/dbraw/zinc/36/17/58/344361758.db2.gz SMZWTIMDVIULTO-UHFFFAOYSA-N 0 0 186.638 2.747 50 0 AFAARN Cc1nc2ccc(N)c(Cl)c2s1 200209419 344362825 /nfs/dbraw/zinc/36/28/25/344362825.db2.gz VTIJAXOJIAYKHB-UHFFFAOYSA-N 0 0 198.678 2.840 50 0 AFAARN C[Si](C)(C)/C=C/C(F)(F)F 202776145 344367636 /nfs/dbraw/zinc/36/76/36/344367636.db2.gz MBCUJGNIYCDYKD-SNAWJCMRSA-N 0 0 168.234 2.982 50 0 in-vitro AFAARN Cc1cc(N)c2ncccc2c1Cl 205635632 344374036 /nfs/dbraw/zinc/37/40/36/344374036.db2.gz PEYOHXTZJKSTLE-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 AFAARN CC(C)c1ccc2cccnc2c1N 205637015 344374141 /nfs/dbraw/zinc/37/41/41/344374141.db2.gz UBTYPUZWQKPWKA-UHFFFAOYSA-N 0 0 186.258 2.940 50 0 AFAARN CNc1cccc(C(F)F)c1 212019883 344379633 /nfs/dbraw/zinc/37/96/33/344379633.db2.gz QDNIKUDTGHOVGB-UHFFFAOYSA-N 0 0 157.163 2.666 50 0 AFAARN O=Cc1ccc(C(F)F)c(F)c1 212570558 344380487 /nfs/dbraw/zinc/38/04/87/344380487.db2.gz HTIKBKYQIGNSFZ-UHFFFAOYSA-N 0 0 174.121 2.576 50 0 AFAARN FC(F)c1ccc2c(c1)NCCC2 213049935 344380831 /nfs/dbraw/zinc/38/08/31/344380831.db2.gz PGOLXTGHMFUFNX-UHFFFAOYSA-N 0 0 183.201 2.982 50 0 in-vitro AFAARN FC(F)(F)c1cc2ncccc2[nH]1 213226630 344380989 /nfs/dbraw/zinc/38/09/89/344380989.db2.gz HSQQNXVHVMFALV-UHFFFAOYSA-N 0 0 186.136 2.582 50 0 AFAARN N[C@H](c1cccc(Cl)c1)C(F)F 213581298 344381691 /nfs/dbraw/zinc/38/16/91/344381691.db2.gz KOJQEJSVBLTNMP-SSDOTTSWSA-N 0 0 191.608 2.605 50 0 AFAARN N[C@@H](c1cccc(Cl)c1)C(F)F 213581240 344381694 /nfs/dbraw/zinc/38/16/94/344381694.db2.gz KOJQEJSVBLTNMP-ZETCQYMHSA-N 0 0 191.608 2.605 50 0 AFAARN Fc1ccc(-n2cc(Cl)cn2)cc1 214861777 344383557 /nfs/dbraw/zinc/38/35/57/344383557.db2.gz YBFZCJGEGIDJEI-UHFFFAOYSA-N 0 0 196.612 2.665 50 0 AFAARN CC1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32 216396954 344397044 /nfs/dbraw/zinc/39/70/44/344397044.db2.gz NCKSEMZAJDGZDW-RCWTZXSCSA-N 0 0 144.217 2.551 50 0 AFAARN Cc1c(F)c(C)c(F)c(C=O)c1F 217456629 344401830 /nfs/dbraw/zinc/40/18/30/344401830.db2.gz NKWMSSLDNQBQJS-UHFFFAOYSA-N 0 0 188.148 2.533 50 0 AFAARN Cc1cc(CO)cc(Cl)c1Cl 218451677 344412334 /nfs/dbraw/zinc/41/23/34/344412334.db2.gz LHLMYGYSCYHVOD-UHFFFAOYSA-N 0 0 191.057 2.794 50 0 AFAARN Cc1nc([C@@H](C)c2ccccc2)no1 219036760 344419024 /nfs/dbraw/zinc/41/90/24/344419024.db2.gz NWDFIUDLNNFBGP-QMMMGPOBSA-N 0 0 188.230 2.530 50 0 AFAARN Cc1nc([C@H](C)c2ccccc2)no1 219036802 344419220 /nfs/dbraw/zinc/41/92/20/344419220.db2.gz NWDFIUDLNNFBGP-MRVPVSSYSA-N 0 0 188.230 2.530 50 0 AFAARN O=Cc1cccc(C2CC2)c1F 220562558 344433312 /nfs/dbraw/zinc/43/33/12/344433312.db2.gz OHUJBUIPCLPWAC-UHFFFAOYSA-N 0 0 164.179 2.516 50 0 AFAARN Fc1c(C(F)(F)F)cc[nH]c1=S 222747288 344454582 /nfs/dbraw/zinc/45/45/82/344454582.db2.gz DXOJZPZAFKVTSC-UHFFFAOYSA-N 0 0 197.156 2.902 50 0 AFAARN Nc1ccc2c(ccn2C(F)F)c1 223661628 344461357 /nfs/dbraw/zinc/46/13/57/344461357.db2.gz MTRDMFDHRBOAGV-UHFFFAOYSA-N 0 0 182.173 2.619 50 0 AFAARN COc1nc2ccccc2cc1Cl 223722014 344462692 /nfs/dbraw/zinc/46/26/92/344462692.db2.gz ASIHYJGSUSUAAX-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN Nc1cccc2c1ccn2C(F)F 224407327 344469084 /nfs/dbraw/zinc/46/90/84/344469084.db2.gz SZMIEJOCXPSEQD-UHFFFAOYSA-N 0 0 182.173 2.619 50 0 AFAARN CCCCOc1cc(O)ccc1OC 225160088 344477421 /nfs/dbraw/zinc/47/74/21/344477421.db2.gz JSUPWXYLZGRLRQ-UHFFFAOYSA-N 0 0 196.246 2.580 50 0 AFAARN Cc1cc(O)ccc1C(F)F 225165694 344478167 /nfs/dbraw/zinc/47/81/67/344478167.db2.gz LFOHMOWMYQXWHR-UHFFFAOYSA-N 0 0 158.147 2.638 50 0 AFAARN Cc1cc(Cl)nc2cccnc12 225393469 344480507 /nfs/dbraw/zinc/48/05/07/344480507.db2.gz NWMZMQFJBUYHMK-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN CCCCOc1cc(C)cc(O)c1 225604214 344483542 /nfs/dbraw/zinc/48/35/42/344483542.db2.gz RBOLYZLVZILTQJ-UHFFFAOYSA-N 0 0 180.247 2.880 50 0 AFAARN Nc1cccc(Cl)c1OC(F)F 226193208 344494259 /nfs/dbraw/zinc/49/42/59/344494259.db2.gz TWSBDOQDAMYDDC-UHFFFAOYSA-N 0 0 193.580 2.524 50 0 AFAARN Cc1ccnc2c(Cl)ccnc12 229633904 344607982 /nfs/dbraw/zinc/60/79/82/344607982.db2.gz XABZGVZBFFYKPQ-UHFFFAOYSA-N 0 0 178.622 2.592 50 0 AFAARN Fc1cc2ncccc2c(F)c1F 230838897 344644106 /nfs/dbraw/zinc/64/41/06/344644106.db2.gz AHFRKPNUPAYCHX-UHFFFAOYSA-N 0 0 183.132 2.652 50 0 AFAARN Clc1cccnc1OCC1CC1 231370772 344652443 /nfs/dbraw/zinc/65/24/43/344652443.db2.gz BUQASJMGFUSMHO-UHFFFAOYSA-N 0 0 183.638 2.524 50 0 AFAARN CCCOc1ncccc1Cl 231375553 344652489 /nfs/dbraw/zinc/65/24/89/344652489.db2.gz UEKZIGSNVRWBJE-UHFFFAOYSA-N 0 0 171.627 2.524 50 0 AFAARN Cc1cc(O)cc(OCC(C)C)c1 232396894 344676224 /nfs/dbraw/zinc/67/62/24/344676224.db2.gz PMMVAMMBHURZIP-UHFFFAOYSA-N 0 0 180.247 2.735 50 0 AFAARN Cc1cc(Cl)cnc1OC(C)C 238165680 344794750 /nfs/dbraw/zinc/79/47/50/344794750.db2.gz PWDZSWGZEORMCA-UHFFFAOYSA-N 0 0 185.654 2.831 50 0 AFAARN CC1(C)CC(=O)c2ccccc2N1 238174492 344794860 /nfs/dbraw/zinc/79/48/60/344794860.db2.gz PIMGINBWIXRFJD-UHFFFAOYSA-N 0 0 175.231 2.790 50 0 AFAARN C[C@H]1CC(=O)Nc2ccc(Cl)cc21 238454973 344807519 /nfs/dbraw/zinc/80/75/19/344807519.db2.gz ZIKBUVFYSCPEHB-LURJTMIESA-N 0 0 195.649 2.786 50 0 AFAARN Cc1nccn1-c1cc2ccccc2[nH]1 238500526 344809799 /nfs/dbraw/zinc/80/97/99/344809799.db2.gz ZZMPTZNLHONUGS-UHFFFAOYSA-N 0 0 197.241 2.662 50 0 AFAARN Fc1ncc(Cl)c(C(F)F)c1F 238566121 344813477 /nfs/dbraw/zinc/81/34/77/344813477.db2.gz PMOJHNDBYGCSLS-UHFFFAOYSA-N 0 0 199.534 2.951 50 0 AFAARN Fc1ccnc(C(F)(F)F)c1Cl 238573261 344813729 /nfs/dbraw/zinc/81/37/29/344813729.db2.gz BPOMFBVABGQVDD-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN Fc1cc(C(F)(F)F)c[nH]c1=S 238583940 344814323 /nfs/dbraw/zinc/81/43/23/344814323.db2.gz GCLCERADWKUBFA-UHFFFAOYSA-N 0 0 197.156 2.528 50 0 AFAARN Fc1nccc(Cl)c1C(F)(F)F 238600239 344814812 /nfs/dbraw/zinc/81/48/12/344814812.db2.gz QTQHPNDEMODJMF-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN Fc1cc(Cl)ncc1C(F)(F)F 238597580 344814907 /nfs/dbraw/zinc/81/49/07/344814907.db2.gz LTQHVWUWPXRZTR-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN Fc1cc(Cl)nc(C(F)(F)F)c1 238597319 344814962 /nfs/dbraw/zinc/81/49/62/344814962.db2.gz DGYAIVJCVHSWAB-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN O=Cc1c[nH]c2c(F)cc(Cl)cc12 238593771 344815096 /nfs/dbraw/zinc/81/50/96/344815096.db2.gz GUZPUEIRQNDYPF-UHFFFAOYSA-N 0 0 197.596 2.773 50 0 AFAARN OC[C@H]1CC[C@@H](c2ccccc2)CC1 238672964 344818196 /nfs/dbraw/zinc/81/81/96/344818196.db2.gz SRPDEHMURXAMGW-AULYBMBSSA-N 0 0 190.286 2.953 50 0 AFAARN Fc1nc(Cl)ccc1C(F)F 238699185 344820117 /nfs/dbraw/zinc/82/01/17/344820117.db2.gz WLVKQEXKUXOARE-UHFFFAOYSA-N 0 0 181.544 2.812 50 0 AFAARN Oc1ccc(C(F)F)c(Cl)c1 238713668 344821020 /nfs/dbraw/zinc/82/10/20/344821020.db2.gz ZUOHXLMLQDZRMN-UHFFFAOYSA-N 0 0 178.565 2.983 50 0 AFAARN C[C@H]1CCC(=O)c2sccc21 238853863 344823983 /nfs/dbraw/zinc/82/39/83/344823983.db2.gz LKGDFFCKTOFWNX-LURJTMIESA-N 0 0 166.245 2.828 50 0 AFAARN CC[C@H](C)[C@@](C)(O)[C@H](C)CC 245305044 344826514 /nfs/dbraw/zinc/82/65/14/344826514.db2.gz HTUFXQFRZKIOBH-MYJAWHEDSA-N 0 0 158.285 2.830 50 0 AFAARN Cc1cc(Cl)cc(CO)c1Cl 247876261 344827038 /nfs/dbraw/zinc/82/70/38/344827038.db2.gz ABYWUGCPNBEIHJ-UHFFFAOYSA-N 0 0 191.057 2.794 50 0 AFAARN CC1(C)[C@H]2CC[C@](C)(C2)[C@]1(C)O 252338762 344893962 /nfs/dbraw/zinc/89/39/62/344893962.db2.gz AJVKAPQCJKEUSG-JMJZKYOTSA-N 0 0 168.280 2.584 50 0 AFAARN Cc1c(F)c(F)cc2cc[nH]c12 253401339 344933715 /nfs/dbraw/zinc/93/37/15/344933715.db2.gz MSPLDOXDLNHGBM-UHFFFAOYSA-N 0 0 167.158 2.755 50 0 AFAARN C[C@]1(CO)[C@H]2CC[C@]1(C)C1=CCC=C12 257358831 344942121 /nfs/dbraw/zinc/94/21/21/344942121.db2.gz WRSKCLDBYZFEMI-XQQFMLRXSA-N 0 0 190.286 2.671 50 0 AFAARN Cc1cccc(NC(C)(C)CCO)c1 257373272 344942661 /nfs/dbraw/zinc/94/26/61/344942661.db2.gz UBXIRLQZHYSEOV-UHFFFAOYSA-N 0 0 193.290 2.568 50 0 AFAARN Cn1c(-c2ccccc2)cnc1Cl 258691093 344945324 /nfs/dbraw/zinc/94/53/24/344945324.db2.gz ZBMXBOAYEFHRIO-UHFFFAOYSA-N 0 0 192.649 2.741 50 0 AFAARN O=Cc1cccc(CC2CCC2)c1 259672896 344949929 /nfs/dbraw/zinc/94/99/29/344949929.db2.gz IQIDMSPWOJQROV-UHFFFAOYSA-N 0 0 174.243 2.842 50 0 in-vitro AFAARN Cc1cc(O)cc(C)c1OC(C)C 261494402 344956278 /nfs/dbraw/zinc/95/62/78/344956278.db2.gz WRBXBILJEXSCEY-UHFFFAOYSA-N 0 0 180.247 2.796 50 0 AFAARN CCCCCOc1ncc(C)cc1O 261494128 344956305 /nfs/dbraw/zinc/95/63/05/344956305.db2.gz QNXVJSXKVQAVJZ-UHFFFAOYSA-N 0 0 195.262 2.665 50 0 AFAARN CCCCOc1ccc(F)c(O)c1 261493789 344956387 /nfs/dbraw/zinc/95/63/87/344956387.db2.gz JGEUUAGDATYSMX-UHFFFAOYSA-N 0 0 184.210 2.710 50 0 AFAARN CCCCOc1cccc(O)c1F 261493934 344956487 /nfs/dbraw/zinc/95/64/87/344956487.db2.gz MDPZXZDPLNNMAI-UHFFFAOYSA-N 0 0 184.210 2.710 50 0 AFAARN CCNc1cccc(C)c1F 300786362 344997668 /nfs/dbraw/zinc/99/76/68/344997668.db2.gz XQGARJHAZIHUIE-UHFFFAOYSA-N 0 0 153.200 2.566 50 0 in-vitro AFAARN COc1cc(C)c(Cl)cc1F 306818827 345633832 /nfs/dbraw/zinc/63/38/32/345633832.db2.gz CIECHYIUEISONX-UHFFFAOYSA-N 0 0 174.602 2.796 50 0 AFAARN COc1cccc2cc(Cl)ncc12 306913746 345696106 /nfs/dbraw/zinc/69/61/06/345696106.db2.gz PWTGEQXHFZGVEV-UHFFFAOYSA-N 0 0 193.633 2.897 50 0 AFAARN O=Cc1c(F)ccc(C(F)F)c1F 307623335 346153654 /nfs/dbraw/zinc/15/36/54/346153654.db2.gz LXVJODVZMSKYGP-UHFFFAOYSA-N 0 0 192.111 2.715 50 0 AFAARN FC(F)c1nc(Cl)cc(Cl)n1 307699523 346191362 /nfs/dbraw/zinc/19/13/62/346191362.db2.gz KHLZCSAFJCIVRL-UHFFFAOYSA-N 0 0 198.987 2.721 50 0 AFAARN CC(C)COc1ccc(C=O)c(F)c1 404056026 346640088 /nfs/dbraw/zinc/64/00/88/346640088.db2.gz BDXHHGHSUBJSKZ-UHFFFAOYSA-N 0 0 196.221 2.673 50 0 AFAARN Cc1[nH]nc(C2CC2)c1-c1cccnc1 426490336 346708881 /nfs/dbraw/zinc/70/88/81/346708881.db2.gz QFRXRPGZYCKTNS-UHFFFAOYSA-N 0 0 199.257 2.658 50 0 AFAARN Fc1cccc2[nH]nc(C3CC3)c12 521396076 346709983 /nfs/dbraw/zinc/70/99/83/346709983.db2.gz TWFYICVBVCWDMR-UHFFFAOYSA-N 0 0 176.194 2.579 50 0 AFAARN Clc1cccc2c1C1(CC1)CN2 521396019 346710038 /nfs/dbraw/zinc/71/00/38/346710038.db2.gz FAVMNAMMWAVQNR-UHFFFAOYSA-N 0 0 179.650 2.797 50 0 AFAARN CCC(F)(F)c1ccccc1N 584880206 346747083 /nfs/dbraw/zinc/74/70/83/346747083.db2.gz JPINIHPBUUTHTK-UHFFFAOYSA-N 0 0 171.190 2.771 50 0 in-vitro AFAARN CC(F)(F)c1cc(F)ccc1N 584880137 346747147 /nfs/dbraw/zinc/74/71/47/346747147.db2.gz NBCRSGDBKXWMAB-UHFFFAOYSA-N 0 0 175.153 2.520 50 0 AFAARN Nc1ccc2c(c1)C=CC1(CCC1)O2 585139442 346752779 /nfs/dbraw/zinc/75/27/79/346752779.db2.gz VJKLIDMBZYVATG-UHFFFAOYSA-N 0 0 187.242 2.597 50 0 AFAARN CCOc1cc(Cl)ccc1[C@@H](C)[NH3+] 601014838 346919234 /nfs/dbraw/zinc/91/92/34/346919234.db2.gz ZAVBWPZQNFKXIK-SSDOTTSWSA-N 0 0 199.681 2.758 50 0 AFAARN Cc1ccc(C=O)c(OCC(C)C)c1 601014310 346919360 /nfs/dbraw/zinc/91/93/60/346919360.db2.gz JJIZZUSHMDSOGM-UHFFFAOYSA-N 0 0 192.258 2.842 50 0 AFAARN Cn1nc(C(F)F)cc1-c1ccco1 601013370 346919415 /nfs/dbraw/zinc/91/94/15/346919415.db2.gz JLDXDINMOCGBRI-UHFFFAOYSA-N 0 0 198.172 2.618 50 0 AFAARN Cn1nc(-c2ccco2)cc1C(F)F 601013414 346919436 /nfs/dbraw/zinc/91/94/36/346919436.db2.gz WQNNLGCEQUIVJK-UHFFFAOYSA-N 0 0 198.172 2.618 50 0 AFAARN CCOc1cc(Cl)ccc1[C@H](C)[NH3+] 601014839 346919523 /nfs/dbraw/zinc/91/95/23/346919523.db2.gz ZAVBWPZQNFKXIK-ZETCQYMHSA-N 0 0 199.681 2.758 50 0 AFAARN CC(C)CCNC(=O)C1CCCCC1 363464 351277265 /nfs/dbraw/zinc/27/72/65/351277265.db2.gz FHGCUNYXPIYARV-UHFFFAOYSA-N 0 0 197.322 2.729 50 0 AFAARN CC(C)C(=O)Nc1ccc(Cl)cc1 73744 351269723 /nfs/dbraw/zinc/26/97/23/351269723.db2.gz GBPHKLAKBDBGGE-UHFFFAOYSA-N 0 0 197.665 2.935 50 0 AFAARN O[C@H](c1ccccc1)c1cccs1 110766 351270867 /nfs/dbraw/zinc/27/08/67/351270867.db2.gz AASDNBSTNIJBFZ-LLVKDONJSA-N 0 0 190.267 2.830 50 0 AFAARN c1coc(-c2nc3ccccc3[nH]2)c1 40234 351267841 /nfs/dbraw/zinc/26/78/41/351267841.db2.gz UYJUZNLFJAWNEZ-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 in-vitro AFAARN CC(C)C(=O)Nc1cccc(Cl)c1 29804 351268006 /nfs/dbraw/zinc/26/80/06/351268006.db2.gz XJJWNMFVLXRGNJ-UHFFFAOYSA-N 0 0 197.665 2.935 50 0 AFAARN CC(C)CC(=O)NC1CCCCCC1 30625 351268038 /nfs/dbraw/zinc/26/80/38/351268038.db2.gz WJMXBCKKDVMGLD-UHFFFAOYSA-N 0 0 197.322 2.872 50 0 AFAARN S=C(c1cccs1)N1CCCC1 34078 351268128 /nfs/dbraw/zinc/26/81/28/351268128.db2.gz GRKPGDNGSVJNGU-UHFFFAOYSA-N 0 0 197.328 2.519 50 0 AFAARN c1ccc2oc(-c3ncc[nH]3)cc2c1 17887 351268456 /nfs/dbraw/zinc/26/84/56/351268456.db2.gz VBFQIUOSXHUWCT-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 in-vitro AFAARN OC1c2ccccc2Oc2ccccc21 58266 351269664 /nfs/dbraw/zinc/26/96/64/351269664.db2.gz JFRMYMMIJXLMBB-UHFFFAOYSA-N 0 0 198.221 2.874 50 0 biogenic,in-vitro AFAARN O=c1ccc2ccc3occc3c2o1 73700 351269755 /nfs/dbraw/zinc/26/97/55/351269755.db2.gz XDROKJSWHURZGO-UHFFFAOYSA-N 0 0 186.166 2.539 50 0 endogenous,in-man AFAARN O=Cc1c(Cl)[nH]c2ccccc12 153467 351270688 /nfs/dbraw/zinc/27/06/88/351270688.db2.gz XYSSNBNFOBVMAU-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 AFAARN c1csc(Cn2cccc2)c1 139336 351270745 /nfs/dbraw/zinc/27/07/45/351270745.db2.gz DRZFDGBYLWYHMU-UHFFFAOYSA-N 0 0 163.245 2.598 50 0 in-vitro AFAARN c1ccc2[nH]c(-c3ccncc3)nc2c1 151887 351270807 /nfs/dbraw/zinc/27/08/07/351270807.db2.gz UYWWLYCGNNCLKE-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN c1ccc(-c2cccs2)nc1 105143 351270837 /nfs/dbraw/zinc/27/08/37/351270837.db2.gz QLPKTAFPRRIFQX-UHFFFAOYSA-N 0 0 161.229 2.810 50 0 in-vitro AFAARN O[C@@H](c1ccccc1)c1cccs1 110763 351270847 /nfs/dbraw/zinc/27/08/47/351270847.db2.gz AASDNBSTNIJBFZ-NSHDSACASA-N 0 0 190.267 2.830 50 0 AFAARN O=Cc1c(Cl)cccc1Cl 148002 351270968 /nfs/dbraw/zinc/27/09/68/351270968.db2.gz DMIYKWPEFRFTPY-UHFFFAOYSA-N 0 0 175.014 2.806 50 0 in-vitro AFAARN O=c1ccc2cc3ccoc3cc2o1 120283 351271002 /nfs/dbraw/zinc/27/10/02/351271002.db2.gz ZCCUUQDIBDJBTK-UHFFFAOYSA-N 0 0 186.166 2.539 50 0 endogenous,in-man AFAARN CCSc1nc2ccccc2[nH]1 122664 351271015 /nfs/dbraw/zinc/27/10/15/351271015.db2.gz UGCOPUIBNABIEP-UHFFFAOYSA-N 0 0 178.260 2.675 50 0 AFAARN O=Cc1cc(F)cc(C(F)(F)F)c1 156289 351271487 /nfs/dbraw/zinc/27/14/87/351271487.db2.gz UZZYXZWSOWQPIS-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN c1ccc2nc3c(nc2c1)CCCC3 155119 351271537 /nfs/dbraw/zinc/27/15/37/351271537.db2.gz IMSHIOJKUPGIOQ-UHFFFAOYSA-N 0 0 184.242 2.509 50 0 in-vitro AFAARN Oc1ccc(-n2cccc2)cc1Cl 153501 351271609 /nfs/dbraw/zinc/27/16/09/351271609.db2.gz SCXXHACCWYBPFG-UHFFFAOYSA-N 0 0 193.633 2.836 50 0 AFAARN O=Cc1ccc(-c2ccccn2)s1 158558 351271711 /nfs/dbraw/zinc/27/17/11/351271711.db2.gz VAGVVFZWHTULBM-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN c1ccc2c(c1)SCCS2 163908 351272279 /nfs/dbraw/zinc/27/22/79/351272279.db2.gz VIDHILKLKOQXEB-UHFFFAOYSA-N 0 0 168.286 2.884 50 0 AFAARN O=Cc1c[nH]c2ccc(Cl)cc12 164246 351272344 /nfs/dbraw/zinc/27/23/44/351272344.db2.gz YXEXOIGXNYITQH-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 in-vitro AFAARN O=Cc1ccc(Oc2ccccc2)nc1 158918 351272441 /nfs/dbraw/zinc/27/24/41/351272441.db2.gz SOPOQXNWJNVZMI-UHFFFAOYSA-N 0 0 199.209 2.686 50 0 in-vitro AFAARN OCc1ccc(-c2cccs2)s1 158798 351272596 /nfs/dbraw/zinc/27/25/96/351272596.db2.gz PUWTXRUXHPHFSQ-UHFFFAOYSA-N 0 0 196.296 2.969 50 0 in-vitro AFAARN O=Cc1csc(-c2ccccc2)n1 158873 351272598 /nfs/dbraw/zinc/27/25/98/351272598.db2.gz OLLKCCGWRITPOV-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN O=Cc1csc2ccccc12 158708 351272623 /nfs/dbraw/zinc/27/26/23/351272623.db2.gz WDJLPQCBTBZTRH-UHFFFAOYSA-N 0 0 162.213 2.714 50 0 in-vitro AFAARN c1ccc(-c2nc3cc[nH]cc-3n2)cc1 197762 351273389 /nfs/dbraw/zinc/27/33/89/351273389.db2.gz HXHORNUQSDXBNW-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN O=Cc1cnc(-c2ccccc2)s1 168490 351273492 /nfs/dbraw/zinc/27/34/92/351273492.db2.gz KKALNCQCDXQTCG-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN Oc1cccnc1CCc1ccccc1 186292 351273585 /nfs/dbraw/zinc/27/35/85/351273585.db2.gz KLUVOVVACZMJNX-UHFFFAOYSA-N 0 0 199.253 2.572 50 0 AFAARN O=Cc1cc(Cl)cc(Cl)c1 165019 351273687 /nfs/dbraw/zinc/27/36/87/351273687.db2.gz CASRSOJWLARCRX-UHFFFAOYSA-N 0 0 175.014 2.806 50 0 in-vitro AFAARN c1cc2sccc2s1 165492 351273734 /nfs/dbraw/zinc/27/37/34/351273734.db2.gz VJYJJHQEVLEOFL-UHFFFAOYSA-N 0 0 140.232 2.963 50 0 in-vitro AFAARN O=Cc1cc2sccc2s1 165271 351273781 /nfs/dbraw/zinc/27/37/81/351273781.db2.gz JKVPCDAKZCFJBU-UHFFFAOYSA-N 0 0 168.242 2.775 50 0 in-vitro AFAARN O=Cc1ccc(-c2ccc(F)cc2)o1 242198 351274095 /nfs/dbraw/zinc/27/40/95/351274095.db2.gz CKQKBILGSICMPT-UHFFFAOYSA-N 0 0 190.173 2.898 50 0 in-vitro AFAARN Oc1ccc(-c2ccc(O)cc2)cc1 225528 351274265 /nfs/dbraw/zinc/27/42/65/351274265.db2.gz VCCBEIPGXKNHFW-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 biogenic,in-vitro AFAARN c1ccc2c(c1)nc1n2CCCS1 233379 351274375 /nfs/dbraw/zinc/27/43/75/351274375.db2.gz PKEIUWCFINHFOC-UHFFFAOYSA-N 0 0 190.271 2.532 50 0 AFAARN CC(C)(O)Cc1ccc(Cl)cc1 266236 351274575 /nfs/dbraw/zinc/27/45/75/351274575.db2.gz WAAJRPRSQXYYAA-UHFFFAOYSA-N 0 0 184.666 2.653 50 0 AFAARN c1ccc(-c2nc3ccccc3[nH]2)nc1 225950 351274583 /nfs/dbraw/zinc/27/45/83/351274583.db2.gz YNFBMDWHEHETJW-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vivo AFAARN c1csc(-c2cn3c(n2)CCC3)c1 245490 351274681 /nfs/dbraw/zinc/27/46/81/351274681.db2.gz RHBCZTINOYSRSD-UHFFFAOYSA-N 0 0 190.271 2.558 50 0 AFAARN S=C1CCCN1c1ccccc1 282286 351274685 /nfs/dbraw/zinc/27/46/85/351274685.db2.gz UQJCXIUXTZEXCC-UHFFFAOYSA-N 0 0 177.272 2.614 50 0 AFAARN CC(C)C(=O)Nc1ccc(F)c(F)c1 302195 351274995 /nfs/dbraw/zinc/27/49/95/351274995.db2.gz KATLWGMQJIBPPH-UHFFFAOYSA-N 0 0 199.200 2.559 50 0 AFAARN O=Cc1csc(Cl)c1Cl 334007 351275422 /nfs/dbraw/zinc/27/54/22/351275422.db2.gz JTXSCOQHYKKFMH-UHFFFAOYSA-N 0 0 181.043 2.867 50 0 in-vitro AFAARN O[C@H]1CCCSc2ccccc21 347380 351276198 /nfs/dbraw/zinc/27/61/98/351276198.db2.gz KAFZCUFUJCWFTO-VIFPVBQESA-N 0 0 180.272 2.606 50 0 in-vitro AFAARN CCOc1ccc2[nH]c(=S)[nH]c2c1 336190 351276249 /nfs/dbraw/zinc/27/62/49/351276249.db2.gz WUSCBOFBIYZVCQ-UHFFFAOYSA-N 0 0 194.259 2.624 50 0 in-vitro AFAARN c1ccc(Nc2ccccn2)cc1 343387 351276396 /nfs/dbraw/zinc/27/63/96/351276396.db2.gz HUDSSSKDWYXKGP-UHFFFAOYSA-N 0 0 170.215 2.825 50 0 in-vitro AFAARN CC(C)C(=O)Nc1ccccc1Cl 383495 351277120 /nfs/dbraw/zinc/27/71/20/351277120.db2.gz JHCUDKMENCRKFQ-UHFFFAOYSA-N 0 0 197.665 2.935 50 0 AFAARN [O-]c1cc(Cl)ccc1Cl 388512 351276721 /nfs/dbraw/zinc/27/67/21/351276721.db2.gz RANCECPPZPIPNO-UHFFFAOYSA-N 0 0 163.003 2.699 50 0 biogenic,in-man AFAARN CC[C@@H](C)C(=O)Nc1ccc(C)cc1 365249 351276748 /nfs/dbraw/zinc/27/67/48/351276748.db2.gz ITQJTLHPSXYISZ-SNVBAGLBSA-N 0 0 191.274 2.980 50 0 AFAARN CC(C)C[C@@H](C)NC(=O)C1CCCC1 364080 351276759 /nfs/dbraw/zinc/27/67/59/351276759.db2.gz MWMZBKMYTCEZHM-SNVBAGLBSA-N 0 0 197.322 2.727 50 0 AFAARN c1csc(NC2CCCCC2)n1 372375 351276766 /nfs/dbraw/zinc/27/67/66/351276766.db2.gz XFDXDDHWWVQGRU-UHFFFAOYSA-N 0 0 182.292 2.888 50 0 AFAARN Oc1ccccc1-c1ccccc1O 388104 351276781 /nfs/dbraw/zinc/27/67/81/351276781.db2.gz IMHDGJOMLMDPJN-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 in-vitro AFAARN CC[C@@H](C)NC(=O)c1ccc(C)cc1 383484 351276801 /nfs/dbraw/zinc/27/68/01/351276801.db2.gz TVYWANJJHAGEAL-SNVBAGLBSA-N 0 0 191.274 2.523 50 0 AFAARN CC[C@@H](C)NC(=O)c1cccc(C)c1 383488 351276897 /nfs/dbraw/zinc/27/68/97/351276897.db2.gz JQFCKFDTTYHZKH-SNVBAGLBSA-N 0 0 191.274 2.523 50 0 AFAARN CCOC(=O)CC1CCCCC1 388463 351276994 /nfs/dbraw/zinc/27/69/94/351276994.db2.gz ZBDAMDWKXGTKBT-UHFFFAOYSA-N 0 0 170.252 2.520 50 0 AFAARN CC[C@@H](C)C(=O)Nc1ccccc1C 365307 351277006 /nfs/dbraw/zinc/27/70/06/351277006.db2.gz GVXMROJPEJNCET-SECBINFHSA-N 0 0 191.274 2.980 50 0 AFAARN CC(C)C[C@H](C)NC(=O)C1CCCC1 364081 351277014 /nfs/dbraw/zinc/27/70/14/351277014.db2.gz MWMZBKMYTCEZHM-JTQLQIEISA-N 0 0 197.322 2.727 50 0 AFAARN CC[C@@H](C)C(=O)Nc1ccc(F)cc1 365370 351277042 /nfs/dbraw/zinc/27/70/42/351277042.db2.gz AWRKHMDZPRHWDN-MRVPVSSYSA-N 0 0 195.237 2.810 50 0 AFAARN CC[C@@H](C)C(=O)Nc1cccc(C)c1 365292 351277102 /nfs/dbraw/zinc/27/71/02/351277102.db2.gz QMWGGFMTSNBGJI-SNVBAGLBSA-N 0 0 191.274 2.980 50 0 AFAARN CC(C)C(=O)Oc1ccc(Cl)cc1 383572 351277115 /nfs/dbraw/zinc/27/71/15/351277115.db2.gz WPCAYDFRIDVTNI-UHFFFAOYSA-N 0 0 198.649 2.901 50 0 AFAARN CC(C)CC(=O)Nc1ccccc1F 383722 351277198 /nfs/dbraw/zinc/27/71/98/351277198.db2.gz PYPFTFUZOKXMKM-UHFFFAOYSA-N 0 0 195.237 2.810 50 0 AFAARN c1ccc(-c2cscn2)cc1 374326 351277227 /nfs/dbraw/zinc/27/72/27/351277227.db2.gz KXCQDIWJQBSUJF-UHFFFAOYSA-N 0 0 161.229 2.810 50 0 in-vitro AFAARN CCOc1cccc(OCC)c1C 393626 351277621 /nfs/dbraw/zinc/27/76/21/351277621.db2.gz ZJCYULYFGMNBIQ-UHFFFAOYSA-N 0 0 180.247 2.792 50 0 AFAARN C[C@@H]1CCc2cc(F)ccc2N1 389572 351277959 /nfs/dbraw/zinc/27/79/59/351277959.db2.gz BDCCXYVTXRUGAN-SSDOTTSWSA-N 0 0 165.211 2.572 50 0 in-vitro AFAARN c1ccc(NCCc2ccccn2)cc1 395100 351278232 /nfs/dbraw/zinc/27/82/32/351278232.db2.gz OVEIBLKKCHUOFY-UHFFFAOYSA-N 0 0 198.269 2.736 50 0 AFAARN CCOc1ccc2nc(C)ccc2c1 394323 351278238 /nfs/dbraw/zinc/27/82/38/351278238.db2.gz VTGXHCUQALWXCR-UHFFFAOYSA-N 0 0 187.242 2.942 50 0 AFAARN OCCc1ccc(Cl)cc1Cl 395545 351278327 /nfs/dbraw/zinc/27/83/27/351278327.db2.gz JIJGKPVJAALUQQ-UHFFFAOYSA-N 0 0 191.057 2.528 50 0 in-vitro AFAARN CC(C)CCOC(=O)c1ccccc1 394936 351278393 /nfs/dbraw/zinc/27/83/93/351278393.db2.gz MLLAPOCBLWUFAP-UHFFFAOYSA-N 0 0 192.258 2.890 50 0 endogenous,in-man AFAARN CCN(CC)c1ccc(N)cc1Cl 394773 351278438 /nfs/dbraw/zinc/27/84/38/351278438.db2.gz JLPRWBZGPHCRIH-UHFFFAOYSA-N 0 0 198.697 2.768 50 0 AFAARN O=CNc1ccc(Cl)cc1Cl 394991 351278441 /nfs/dbraw/zinc/27/84/41/351278441.db2.gz BWYJUOJHJQYBQO-UHFFFAOYSA-N 0 0 190.029 2.562 50 0 in-vitro AFAARN CC(C)C(=O)OC1CCCCC1 394819 351278455 /nfs/dbraw/zinc/27/84/55/351278455.db2.gz IYYXBWAISHVFEX-UHFFFAOYSA-N 0 0 170.252 2.518 50 0 AFAARN O[C@@H](c1ccc(Cl)cc1)C1CC1 394304 351278507 /nfs/dbraw/zinc/27/85/07/351278507.db2.gz CLKPSDBTSRWVOQ-SNVBAGLBSA-N 0 0 182.650 2.783 50 0 in-vitro AFAARN CCOc1cccc(Cl)c1 403340 351278909 /nfs/dbraw/zinc/27/89/09/351278909.db2.gz HNMYSCABMYNGTP-UHFFFAOYSA-N 0 0 156.612 2.739 50 0 AFAARN CCOc1ccc2ncccc2c1 399991 351279008 /nfs/dbraw/zinc/27/90/08/351279008.db2.gz AJAKVPMSAABZRX-UHFFFAOYSA-N 0 0 173.215 2.634 50 0 AFAARN C[C@@H]1CC(=O)c2cc(Cl)ccc2N1 401181 351279157 /nfs/dbraw/zinc/27/91/57/351279157.db2.gz RGCKLWIJZOSAAP-ZCFIWIBFSA-N 0 0 195.649 2.727 50 0 AFAARN CCOc1cccc2cccnc12 400084 351279265 /nfs/dbraw/zinc/27/92/65/351279265.db2.gz UGRGZOJMYMJWLZ-UHFFFAOYSA-N 0 0 173.215 2.634 50 0 AFAARN CCOc1nc2ccccc2s1 400013 351279308 /nfs/dbraw/zinc/27/93/08/351279308.db2.gz LLQCHJGEDKLPOX-UHFFFAOYSA-N 0 0 179.244 2.695 50 0 AFAARN c1cnc(NC2CCCCCC2)nc1 433032 351280401 /nfs/dbraw/zinc/28/04/01/351280401.db2.gz DYFJUGGWBNHTMD-UHFFFAOYSA-N 0 0 191.278 2.611 50 0 AFAARN CCSc1ccccc1O 405254 351279748 /nfs/dbraw/zinc/27/97/48/351279748.db2.gz CSJBSYKCAKKLKG-UHFFFAOYSA-N 0 0 154.234 2.504 50 0 AFAARN CC[C@@H](C)NC(=O)Nc1ccccc1 409030 351279751 /nfs/dbraw/zinc/27/97/51/351279751.db2.gz VFOWJQYAABAIKF-SECBINFHSA-N 0 0 192.262 2.607 50 0 AFAARN CC(C)C(=O)N[C@@H](C)c1ccccc1 405590 351280122 /nfs/dbraw/zinc/28/01/22/351280122.db2.gz MXOQZZOTALYMAG-JTQLQIEISA-N 0 0 191.274 2.520 50 0 AFAARN CC(C)C(=O)N[C@H](C)c1ccccc1 405591 351280187 /nfs/dbraw/zinc/28/01/87/351280187.db2.gz MXOQZZOTALYMAG-SNVBAGLBSA-N 0 0 191.274 2.520 50 0 AFAARN Cc1ccccc1C(=O)NC(C)(C)C 406728 351280324 /nfs/dbraw/zinc/28/03/24/351280324.db2.gz SHVJWMYCHXFRMF-UHFFFAOYSA-N 0 0 191.274 2.523 50 0 in-vitro AFAARN Oc1cc(Cl)cc(Cl)c1 404351 351280412 /nfs/dbraw/zinc/28/04/12/351280412.db2.gz VPOMSPZBQMDLTM-UHFFFAOYSA-N 0 0 163.003 2.699 50 0 in-vitro AFAARN c1cnc2c(c1)ncc1cscc12 480998 351280742 /nfs/dbraw/zinc/28/07/42/351280742.db2.gz WDFKTFVCJNTGCB-UHFFFAOYSA-N 0 0 186.239 2.845 50 0 AFAARN CC[C@@H](C)C(=O)Nc1ccccc1 480595 351281042 /nfs/dbraw/zinc/28/10/42/351281042.db2.gz YQRDADVUUPKUBC-SECBINFHSA-N 0 0 177.247 2.671 50 0 AFAARN c1ccc2c(c1)nc1sccn12 500585 351281060 /nfs/dbraw/zinc/28/10/60/351281060.db2.gz IHCQWURUZRYCIU-UHFFFAOYSA-N 0 0 174.228 2.549 50 0 AFAARN c1cc2ncc3sccc3c2cn1 480996 351281084 /nfs/dbraw/zinc/28/10/84/351281084.db2.gz WPUOLLPLHCWNRD-UHFFFAOYSA-N 0 0 186.239 2.845 50 0 AFAARN O=Cc1ccc(Cl)cc1Cl 478344 351281108 /nfs/dbraw/zinc/28/11/08/351281108.db2.gz YSFBEAASFUWWHU-UHFFFAOYSA-N 0 0 175.014 2.806 50 0 in-vitro AFAARN c1cc2cnc3ccsc3c2cn1 481000 351281192 /nfs/dbraw/zinc/28/11/92/351281192.db2.gz NKBQKUDYRMOAKU-UHFFFAOYSA-N 0 0 186.239 2.845 50 0 in-vitro AFAARN CC(C)CC(=O)Nc1cccc(F)c1 513667 351281234 /nfs/dbraw/zinc/28/12/34/351281234.db2.gz VMFROSDDHJHQJP-UHFFFAOYSA-N 0 0 195.237 2.810 50 0 AFAARN C[C@@H]1C[C@H](c2ccccc2)O[C@H](C)O1 507367 351281362 /nfs/dbraw/zinc/28/13/62/351281362.db2.gz UHICLWNLEIHLGS-CKYFFXLPSA-N 0 0 192.258 2.899 50 0 AFAARN OCc1ccc(-c2ccccc2F)o1 569348 351281720 /nfs/dbraw/zinc/28/17/20/351281720.db2.gz GRBAYIDPCJTCMH-UHFFFAOYSA-N 0 0 192.189 2.578 50 0 AFAARN c1ccc2c(c1)COC1(CCCC1)N2 543257 351282053 /nfs/dbraw/zinc/28/20/53/351282053.db2.gz KIBJWHXJMUSDNW-UHFFFAOYSA-N 0 0 189.258 2.899 50 0 AFAARN CCOc1ccc(Cl)cc1C=O 562529 351282160 /nfs/dbraw/zinc/28/21/60/351282160.db2.gz JVUJRLHWDLJULI-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN c1ccc(NCc2ccccn2)cc1 798244 351282387 /nfs/dbraw/zinc/28/23/87/351282387.db2.gz FTCFXBBBKDOQJA-UHFFFAOYSA-N 0 0 184.242 2.694 50 0 in-vitro AFAARN c1ccc(NCc2cccnc2)cc1 798246 351282418 /nfs/dbraw/zinc/28/24/18/351282418.db2.gz BJXLHKJBRORJJJ-UHFFFAOYSA-N 0 0 184.242 2.694 50 0 in-vivo AFAARN c1ccc(NCc2ccncc2)cc1 798247 351282446 /nfs/dbraw/zinc/28/24/46/351282446.db2.gz IRJVUOQNBSTXGA-UHFFFAOYSA-N 0 0 184.242 2.694 50 0 AFAARN O=Cc1ccc(-c2ccccc2F)o1 569870 351282571 /nfs/dbraw/zinc/28/25/71/351282571.db2.gz KGGOAPVMWNGAQS-UHFFFAOYSA-N 0 0 190.173 2.898 50 0 in-vitro AFAARN OC1c2ccccc2-c2ccccc21 968252 351282822 /nfs/dbraw/zinc/28/28/22/351282822.db2.gz AFMVESZOYKHDBJ-UHFFFAOYSA-N 0 0 182.222 2.749 50 0 in-man AFAARN OCC1c2ccccc2-c2ccccc21 1004778 351283130 /nfs/dbraw/zinc/28/31/30/351283130.db2.gz XXSCONYSQQLHTH-UHFFFAOYSA-N 0 0 196.249 2.791 50 0 in-vitro AFAARN Oc1ccc2ccccc2c1 967928 351283149 /nfs/dbraw/zinc/28/31/49/351283149.db2.gz JWAZRIHNYRIHIV-UHFFFAOYSA-N 0 0 144.173 2.545 50 0 endogenous,world AFAARN c1ccc(-c2ccc[nH]2)cc1 967488 351283170 /nfs/dbraw/zinc/28/31/70/351283170.db2.gz IRTLROCMFSDSNF-UHFFFAOYSA-N 0 0 143.189 2.682 50 0 AFAARN c1ccc(Cc2ccncc2)cc1 967336 351283261 /nfs/dbraw/zinc/28/32/61/351283261.db2.gz DBOLXXRVIFGDTI-UHFFFAOYSA-N 0 0 169.227 2.672 50 0 in-vitro AFAARN O=Cc1ccc2c3c(cccc13)CC2 967400 351283327 /nfs/dbraw/zinc/28/33/27/351283327.db2.gz VNEOTRCBGZQYJT-UHFFFAOYSA-N 0 0 182.222 2.751 50 0 in-vitro AFAARN c1ccc2c3c([nH]c2c1)CCC3 967262 351283392 /nfs/dbraw/zinc/28/33/92/351283392.db2.gz HZDXFZHFEASSBM-UHFFFAOYSA-N 0 0 157.216 2.657 50 0 in-vitro AFAARN c1ccc(-c2ccncc2)cc1 967333 351283403 /nfs/dbraw/zinc/28/34/03/351283403.db2.gz JVZRCNQLWOELDU-UHFFFAOYSA-N 0 0 155.200 2.749 50 0 endogenous,in-man AFAARN c1ccc2ccccc2c1 967522 351283409 /nfs/dbraw/zinc/28/34/09/351283409.db2.gz UFWIBTONFRDIAS-UHFFFAOYSA-N 0 0 128.174 2.840 50 0 endogenous,in-man AFAARN C[C@@H](O)c1cccc2ccccc12 1038913 351283453 /nfs/dbraw/zinc/28/34/53/351283453.db2.gz CDRQOYRPWJULJN-SECBINFHSA-N 0 0 172.227 2.893 50 0 in-vitro AFAARN O=Cc1ccc(-c2cccs2)[nH]1 966681 351283466 /nfs/dbraw/zinc/28/34/66/351283466.db2.gz KXJJSRMUFORMAT-UHFFFAOYSA-N 0 0 177.228 2.556 50 0 AFAARN Oc1ccc([C@H]2C=CCC2)cc1 1232085 351283928 /nfs/dbraw/zinc/28/39/28/351283928.db2.gz UNOCLAHFRPOXJL-VIFPVBQESA-N 0 0 160.216 2.826 50 0 in-vitro AFAARN Oc1ccc([C@@H]2C=CCC2)cc1 1232084 351283966 /nfs/dbraw/zinc/28/39/66/351283966.db2.gz UNOCLAHFRPOXJL-SECBINFHSA-N 0 0 160.216 2.826 50 0 in-vitro AFAARN CC(C)CC[C@H]1CCCC[C@@H]1O 1243566 351284100 /nfs/dbraw/zinc/28/41/00/351284100.db2.gz BUZQSNSPVVCNMW-MNOVXSKESA-N 0 0 170.296 2.974 50 0 AFAARN c1ccc2c(c1)Cc1cccnc1-2 1044335 351284127 /nfs/dbraw/zinc/28/41/27/351284127.db2.gz FWEHZHRUCQRSJP-UHFFFAOYSA-N 0 0 167.211 2.653 50 0 biogenic AFAARN OCCC12CC3CC(CC(C3)C1)C2 1271108 351284131 /nfs/dbraw/zinc/28/41/31/351284131.db2.gz ZBIDZPHRNBZTLT-UHFFFAOYSA-N 0 0 180.291 2.585 50 0 AFAARN CC(C)CC[C@@H]1CCCC[C@@H]1O 1243567 351284169 /nfs/dbraw/zinc/28/41/69/351284169.db2.gz BUZQSNSPVVCNMW-QWRGUYRKSA-N 0 0 170.296 2.974 50 0 AFAARN c1ccc(Cc2cccnc2)cc1 1051780 351284179 /nfs/dbraw/zinc/28/41/79/351284179.db2.gz UUCLVSDUMKMBSM-UHFFFAOYSA-N 0 0 169.227 2.672 50 0 in-vitro AFAARN O[C@@H](Cc1ccccc1)c1ccccc1 1230350 351284209 /nfs/dbraw/zinc/28/42/09/351284209.db2.gz GBGXVCNOKWAMIP-AWEZNQCLSA-N 0 0 198.265 2.963 50 0 AFAARN CC(C)CC[C@@H]1CCCC[C@H]1O 1243565 351284437 /nfs/dbraw/zinc/28/44/37/351284437.db2.gz BUZQSNSPVVCNMW-WDEREUQCSA-N 0 0 170.296 2.974 50 0 AFAARN c1cc2c3c(cccc3c1)CC2 1235986 351284491 /nfs/dbraw/zinc/28/44/91/351284491.db2.gz CWRYPZZKDGJXCA-UHFFFAOYSA-N 0 0 154.212 2.938 50 0 biogenic,in-vitro AFAARN CC(C)CC[C@H]1CCCC[C@H]1O 1243564 351284555 /nfs/dbraw/zinc/28/45/55/351284555.db2.gz BUZQSNSPVVCNMW-GHMZBOCLSA-N 0 0 170.296 2.974 50 0 AFAARN O=Cc1ccc(-c2ccccn2)cc1 1437366 351284865 /nfs/dbraw/zinc/28/48/65/351284865.db2.gz NMLYGLCBSFKJFI-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN O=Cc1cnc2ccccc2c1Cl 1390548 351285246 /nfs/dbraw/zinc/28/52/46/351285246.db2.gz PTCAOHUEDACTEB-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN Oc1cc(Cl)ccc1-n1cccc1 1410426 351285202 /nfs/dbraw/zinc/28/52/02/351285202.db2.gz XKONMGMVIQHTSD-UHFFFAOYSA-N 0 0 193.633 2.836 50 0 AFAARN CC[C@@H](C)COc1ccc(O)cc1 1405421 351285385 /nfs/dbraw/zinc/28/53/85/351285385.db2.gz GCQBIYCSSJYFJX-SECBINFHSA-N 0 0 180.247 2.817 50 0 AFAARN O=Cc1csc2ccc(Cl)nc12 1388466 351285395 /nfs/dbraw/zinc/28/53/95/351285395.db2.gz VXBJBSZTDJTFBZ-UHFFFAOYSA-N 0 0 197.646 2.762 50 0 AFAARN CCOc1cnc(-c2cccs2)o1 1404515 351285458 /nfs/dbraw/zinc/28/54/58/351285458.db2.gz JLPIXTMZYVZPQT-UHFFFAOYSA-N 0 0 195.243 2.802 50 0 AFAARN CC[C@@H](C)Sc1snnc1C 1388095 351285509 /nfs/dbraw/zinc/28/55/09/351285509.db2.gz NUQFMCMHBXFRNA-RXMQYKEDSA-N 0 0 188.321 2.737 50 0 AFAARN OCc1ccc(-c2ccccc2)s1 1390276 351285569 /nfs/dbraw/zinc/28/55/69/351285569.db2.gz YUNNQFMRPXUNPO-UHFFFAOYSA-N 0 0 190.267 2.907 50 0 AFAARN O=Cc1ccnc2ccc(Cl)cc12 1526859 351285974 /nfs/dbraw/zinc/28/59/74/351285974.db2.gz CBKMCVSSHQYURY-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN O=Cc1ccnc2cc(Cl)ccc12 1526906 351286076 /nfs/dbraw/zinc/28/60/76/351286076.db2.gz CUWDDNDHAKGKTI-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN O=Cc1ccc2ccc(Cl)cc2n1 1526706 351286141 /nfs/dbraw/zinc/28/61/41/351286141.db2.gz LZJIPAFEFGRTQS-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN CC(C)=C1CC[C@H](C)C[C@H]1O 1529445 351286219 /nfs/dbraw/zinc/28/62/19/351286219.db2.gz JGVWYJDASSSGEK-WCBMZHEXSA-N 0 0 154.253 2.504 50 0 AFAARN c1cc2cccc3[nH]cnc(c1)c23 1506600 351286230 /nfs/dbraw/zinc/28/62/30/351286230.db2.gz AAQTWLBJPNLKHT-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 in-vitro AFAARN O=Cc1ccc2cccc(Cl)c2n1 1526684 351286239 /nfs/dbraw/zinc/28/62/39/351286239.db2.gz RQWZBYLWUUPXJE-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN c1ccc2c(-c3cn[nH]c3)ccnc2c1 1502382 351286468 /nfs/dbraw/zinc/28/64/68/351286468.db2.gz PJKFKLYKZFIEHG-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN CCOc1ccccc1-n1cccc1 1519706 351286473 /nfs/dbraw/zinc/28/64/73/351286473.db2.gz NGBQYWDILQCEHS-UHFFFAOYSA-N 0 0 187.242 2.876 50 0 in-vitro AFAARN CC(C)CN(CC(C)C)C(=O)C1CC1 1469255 351286525 /nfs/dbraw/zinc/28/65/25/351286525.db2.gz MFTDCKIELHLPNI-UHFFFAOYSA-N 0 0 197.322 2.537 50 0 AFAARN CC(C)=CCC[C@@H](C)CCO 1531601 351287061 /nfs/dbraw/zinc/28/70/61/351287061.db2.gz QMVPMAAFGQKVCJ-SNVBAGLBSA-N 0 0 156.269 2.751 50 0 endogenous,in-man AFAARN c1ccc2cccc-2cc1 1570209 351287523 /nfs/dbraw/zinc/28/75/23/351287523.db2.gz CUFNKYGDVFVPHO-UHFFFAOYSA-N 0 0 128.174 2.791 50 0 biogenic,in-man AFAARN CC(C)(O)Cc1ccccc1Cl 1566611 351287767 /nfs/dbraw/zinc/28/77/67/351287767.db2.gz VPCZPZMZROSBOP-UHFFFAOYSA-N 0 0 184.666 2.653 50 0 AFAARN O[C@H]1CCCC[C@H]1c1ccccc1 1577066 351288303 /nfs/dbraw/zinc/28/83/03/351288303.db2.gz AAIBYZBZXNWTPP-RYUDHWBXSA-N 0 0 176.259 2.705 50 0 in-vitro AFAARN CC[C@@H](C)[C@@H]1CCCCC1=O 1577444 351288443 /nfs/dbraw/zinc/28/84/43/351288443.db2.gz RQXTZKGDMNIWJF-BDAKNGLRSA-N 0 0 154.253 2.792 50 0 endogenous,in-man AFAARN CC(C)CCC(=O)c1ccoc1 1580553 351288456 /nfs/dbraw/zinc/28/84/56/351288456.db2.gz LVHLZMUFIYAEQB-UHFFFAOYSA-N 0 0 166.220 2.899 50 0 endogenous,in-man AFAARN O[C@H]1CCCC[C@@H]1c1ccccc1 1577065 351288471 /nfs/dbraw/zinc/28/84/71/351288471.db2.gz AAIBYZBZXNWTPP-NEPJUHHUSA-N 0 0 176.259 2.705 50 0 in-vitro AFAARN c1ccc(-c2cc3nccnc3[nH]2)cc1 1586981 351288900 /nfs/dbraw/zinc/28/89/00/351288900.db2.gz ONJMAXYFHBVNTH-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN CC(C)(C)C(=O)C(C)(C)C 1587631 351289380 /nfs/dbraw/zinc/28/93/80/351289380.db2.gz UIQGEWJEWJMQSL-UHFFFAOYSA-N 0 0 142.242 2.648 50 0 AFAARN CC(C)=CCc1ccc(O)cc1 1600126 351289718 /nfs/dbraw/zinc/28/97/18/351289718.db2.gz CBUZIDRVPSPPOE-UHFFFAOYSA-N 0 0 162.232 2.901 50 0 in-vitro AFAARN CC(C)CSC(C)C 1606257 351289732 /nfs/dbraw/zinc/28/97/32/351289732.db2.gz NAPBMSIZYSDRMH-UHFFFAOYSA-N 0 0 132.272 2.784 50 0 AFAARN CCOc1ccc(C(=O)CC)cc1 1600495 351289973 /nfs/dbraw/zinc/28/99/73/351289973.db2.gz XZJXCESWBMDSBO-UHFFFAOYSA-N 0 0 178.231 2.678 50 0 in-vitro AFAARN S=c1[nH]ccn1-c1ccccc1 1603700 351290188 /nfs/dbraw/zinc/29/01/88/351290188.db2.gz VXEUGLRMYAXWKM-UHFFFAOYSA-N 0 0 176.244 2.535 50 0 in-vitro AFAARN CC[C@@H](C)C(C)C 1602837 351290199 /nfs/dbraw/zinc/29/01/99/351290199.db2.gz WGECXQBGLLYSFP-SSDOTTSWSA-N 0 0 100.205 2.689 50 0 AFAARN CC(C)C(C)C(C)C 1615325 351290793 /nfs/dbraw/zinc/29/07/93/351290793.db2.gz RLPGDEORIPLBNF-UHFFFAOYSA-N 0 0 114.232 2.935 50 0 in-vitro,metabolite AFAARN Oc1ccc2c(c1)Cc1ccccc1-2 1628334 351290829 /nfs/dbraw/zinc/29/08/29/351290829.db2.gz ZDOIAPGLORMKTR-UHFFFAOYSA-N 0 0 182.222 2.963 50 0 endogenous,in-man AFAARN O=Cc1cc2sc(C=O)cc2s1 1618089 351290929 /nfs/dbraw/zinc/29/09/29/351290929.db2.gz UBKNFAFBINVTOP-UHFFFAOYSA-N 0 0 196.252 2.588 50 0 in-vitro AFAARN CC(C)CCS(=O)CCC(C)C 1640036 351290984 /nfs/dbraw/zinc/29/09/84/351290984.db2.gz WXYDKGMJJFFORR-UHFFFAOYSA-N 0 0 190.352 2.827 50 0 AFAARN O=Cc1ccc2ccccc2c1 1644079 351291345 /nfs/dbraw/zinc/29/13/45/351291345.db2.gz PJKVFARRVXDXAD-UHFFFAOYSA-N 0 0 156.184 2.652 50 0 in-man,metabolite AFAARN CC[C@@H](C)[C@H](CO)c1ccccc1 1648971 351291616 /nfs/dbraw/zinc/29/16/16/351291616.db2.gz BPCBJIKKAINGQY-PWSUYJOCSA-N 0 0 178.275 2.809 50 0 AFAARN S=c1[nH]ccc2ccccc12 1648613 351291644 /nfs/dbraw/zinc/29/16/44/351291644.db2.gz IOYIDSMWPLNHRC-UHFFFAOYSA-N 0 0 161.229 2.897 50 0 in-vitro AFAARN CC[C@@H](C)[C@@H](CO)c1ccccc1 1648969 351291648 /nfs/dbraw/zinc/29/16/48/351291648.db2.gz BPCBJIKKAINGQY-ZYHUDNBSSA-N 0 0 178.275 2.809 50 0 AFAARN OC(c1ccccc1)c1ccccc1 1664716 351292177 /nfs/dbraw/zinc/29/21/77/351292177.db2.gz QILSFLSDHQAZET-UHFFFAOYSA-N 0 0 184.238 2.768 50 0 in-vitro AFAARN c1ccc(Cn2cccc2)cc1 1672955 351292914 /nfs/dbraw/zinc/29/29/14/351292914.db2.gz FNEQHKCQXDKYEO-UHFFFAOYSA-N 0 0 157.216 2.536 50 0 AFAARN C[C@@H]1C=Cc2ccccc21 1670978 351293114 /nfs/dbraw/zinc/29/31/14/351293114.db2.gz LRTOHSLOFCWHRF-MRVPVSSYSA-N 0 0 130.190 2.817 50 0 AFAARN OCCCCC1CCCCC1 1677105 351293137 /nfs/dbraw/zinc/29/31/37/351293137.db2.gz NZEBWPHHIQAVOH-UHFFFAOYSA-N 0 0 156.269 2.729 50 0 AFAARN CC[C@@H](C)c1ccccn1 1675420 351293266 /nfs/dbraw/zinc/29/32/66/351293266.db2.gz YRVJJJKVAKFOJV-MRVPVSSYSA-N 0 0 135.210 2.595 50 0 AFAARN C[C@@H]1CCCC[C@H]1C 1676367 351293388 /nfs/dbraw/zinc/29/33/88/351293388.db2.gz KVZJLSYJROEPSQ-HTQZYQBOSA-N 0 0 112.216 2.833 50 0 AFAARN CC[C@@H](C)CC[C@@](C)(O)CC 1687049 351293824 /nfs/dbraw/zinc/29/38/24/351293824.db2.gz NPHCXUPGMINOPP-ZJUUUORDSA-N 0 0 158.285 2.974 50 0 AFAARN CC(C)COc1ccc(C=O)cc1 1695179 351294771 /nfs/dbraw/zinc/29/47/71/351294771.db2.gz PWASYRSZCSTUIW-UHFFFAOYSA-N 0 0 178.231 2.534 50 0 biogenic,in-vitro AFAARN CCOc1ccccc1Cl 1693307 351294776 /nfs/dbraw/zinc/29/47/76/351294776.db2.gz IRYSAAMKXPLGAM-UHFFFAOYSA-N 0 0 156.612 2.739 50 0 in-vitro AFAARN CCSc1nc(C)cc(=S)[nH]1 1694371 351294791 /nfs/dbraw/zinc/29/47/91/351294791.db2.gz GMNKCZROCVXPTB-UHFFFAOYSA-N 0 0 186.305 2.560 50 0 in-vitro AFAARN CC(C)CCc1ccc(O)cc1 1692497 351294838 /nfs/dbraw/zinc/29/48/38/351294838.db2.gz YSNKZJBCZRIRQO-UHFFFAOYSA-N 0 0 164.248 2.981 50 0 in-vitro AFAARN CCOc1cccc(N(CC)CC)c1 1693366 351294877 /nfs/dbraw/zinc/29/48/77/351294877.db2.gz ODQSBWZDOSNPAH-UHFFFAOYSA-N 0 0 193.290 2.932 50 0 AFAARN CC(C)C(=O)c1ccccc1 1693601 351294898 /nfs/dbraw/zinc/29/48/98/351294898.db2.gz BSMGLVDZZMBWQB-UHFFFAOYSA-N 0 0 148.205 2.525 50 0 biogenic,in-vitro AFAARN C[C@@H]1Nc2ccccc2[C@@H]1C 1691000 351294995 /nfs/dbraw/zinc/29/49/95/351294995.db2.gz NNPSOAOENINXMR-SFYZADRCSA-N 0 0 147.221 2.604 50 0 AFAARN C[C@@H]1Nc2ccccc2[C@H]1C 1691001 351295011 /nfs/dbraw/zinc/29/50/11/351295011.db2.gz NNPSOAOENINXMR-YUMQZZPRSA-N 0 0 147.221 2.604 50 0 AFAARN CCOc1ccc(Cl)cc1 1693308 351295032 /nfs/dbraw/zinc/29/50/32/351295032.db2.gz IXLSVQMYQRAMEW-UHFFFAOYSA-N 0 0 156.612 2.739 50 0 AFAARN CC(C)CC(C)C 1690950 351295054 /nfs/dbraw/zinc/29/50/54/351295054.db2.gz BZHMBWZPUJHVEE-UHFFFAOYSA-N 0 0 100.205 2.689 50 0 AFAARN Oc1ccccc1[C@H]1C=CCC1 1690095 351295113 /nfs/dbraw/zinc/29/51/13/351295113.db2.gz JQMOEVZWJDFKPQ-VIFPVBQESA-N 0 0 160.216 2.826 50 0 in-vitro AFAARN CC(C)C1CCCC1 1699410 351295973 /nfs/dbraw/zinc/29/59/73/351295973.db2.gz TVSBRLGQVHJIKT-UHFFFAOYSA-N 0 0 112.216 2.833 50 0 AFAARN S=c1[nH]c2ccccc2[nH]c1=S 1699985 351295985 /nfs/dbraw/zinc/29/59/85/351295985.db2.gz YFBUDXNMBTUSOC-UHFFFAOYSA-N 0 0 194.284 2.581 50 0 AFAARN C/C=C(/C)C(C)C 1699525 351296014 /nfs/dbraw/zinc/29/60/14/351296014.db2.gz PPBWEVVDSRKEIK-ALCCZGGFSA-N 0 0 98.189 2.609 50 0 in-vitro AFAARN CC(C)=C(C)C(C)C 1699405 351296020 /nfs/dbraw/zinc/29/60/20/351296020.db2.gz SZFRZEBLZFTODC-UHFFFAOYSA-N 0 0 112.216 2.999 50 0 AFAARN CC(C)C(C)(C)C 1699401 351296157 /nfs/dbraw/zinc/29/61/57/351296157.db2.gz ZISSAWUMDACLOM-UHFFFAOYSA-N 0 0 100.205 2.689 50 0 AFAARN CC(C)CC(=O)Nc1ccccc1 1700330 351296202 /nfs/dbraw/zinc/29/62/02/351296202.db2.gz WQRPHHIOZYGAMQ-UHFFFAOYSA-N 0 0 177.247 2.671 50 0 AFAARN C/C=C/CC(C)C 1699399 351296249 /nfs/dbraw/zinc/29/62/49/351296249.db2.gz GHBKCPRDHLITSE-SNAWJCMRSA-N 0 0 98.189 2.609 50 0 AFAARN CC[C@@H](C)Nc1ccccc1 1707945 351296683 /nfs/dbraw/zinc/29/66/83/351296683.db2.gz LAMTXWQPHWUMLX-SECBINFHSA-N 0 0 149.237 2.897 50 0 in-vitro AFAARN S=C1SCCN1c1ccccc1 1712038 351296776 /nfs/dbraw/zinc/29/67/76/351296776.db2.gz WUSPQEKXSXCOJF-UHFFFAOYSA-N 0 0 195.312 2.525 50 0 AFAARN c1ccc(CNc2nccs2)cc1 1708768 351296837 /nfs/dbraw/zinc/29/68/37/351296837.db2.gz QSLBXMRJPQRVER-UHFFFAOYSA-N 0 0 190.271 2.755 50 0 in-vitro AFAARN Oc1ccc(-c2nccs2)cc1 1718640 351297580 /nfs/dbraw/zinc/29/75/80/351297580.db2.gz PXNRJZLHXKIISI-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 AFAARN OCc1cccc2c1Cc1ccccc1-2 1724366 351297683 /nfs/dbraw/zinc/29/76/83/351297683.db2.gz OQKYEMHWZYHWBL-UHFFFAOYSA-N 0 0 196.249 2.750 50 0 AFAARN c1ccc2c3c([nH]c2c1)CCSC3 1754855 351298544 /nfs/dbraw/zinc/29/85/44/351298544.db2.gz WRRPWBHZXPUYPR-UHFFFAOYSA-N 0 0 189.283 2.957 50 0 in-vitro AFAARN O=Cc1nccc2c1[nH]c1ccccc12 1744165 351298581 /nfs/dbraw/zinc/29/85/81/351298581.db2.gz CHQBGSRZQLMDEX-UHFFFAOYSA-N 0 0 196.209 2.529 50 0 AFAARN OCc1ccc(-c2ccccc2)cc1 1736640 351298628 /nfs/dbraw/zinc/29/86/28/351298628.db2.gz AXCHZLOJGKSWLV-UHFFFAOYSA-N 0 0 184.238 2.846 50 0 in-vitro AFAARN OC1CCC(c2ccccc2)CC1 1733849 351298876 /nfs/dbraw/zinc/29/88/76/351298876.db2.gz YVVUSIMLVPJXMY-UHFFFAOYSA-N 0 0 176.259 2.705 50 0 in-vitro AFAARN S=c1cc[nH]c2ccccc12 1767408 351299464 /nfs/dbraw/zinc/29/94/64/351299464.db2.gz ROYCCMJSURLMLI-UHFFFAOYSA-N 0 0 161.229 2.897 50 0 in-vitro AFAARN Oc1cccc2cc(Cl)cnc12 1856923 351299792 /nfs/dbraw/zinc/29/97/92/351299792.db2.gz JMXAPFATOSQMSP-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN S=c1ccss1 1846561 351299835 /nfs/dbraw/zinc/29/98/35/351299835.db2.gz LZENMJMJWQSSNJ-UHFFFAOYSA-N 0 0 134.250 2.539 50 0 endogenous,in-man AFAARN CCOc1ccc(C)cc1OCC 1841139 351299940 /nfs/dbraw/zinc/29/99/40/351299940.db2.gz ABJOFFUIJZDZBE-UHFFFAOYSA-N 0 0 180.247 2.792 50 0 AFAARN CC(C)CCC(=O)C(C)C 1873128 351299964 /nfs/dbraw/zinc/29/99/64/351299964.db2.gz HFNWDYQEGABWQS-UHFFFAOYSA-N 0 0 142.242 2.648 50 0 in-vitro AFAARN OCn1c2ccccc2c2ccccc21 1841256 351299998 /nfs/dbraw/zinc/29/99/98/351299998.db2.gz LRQYFGXOJXXKGQ-UHFFFAOYSA-N 0 0 197.237 2.744 50 0 AFAARN CC(C)(O)c1ccc(Cl)cc1 1852622 351300135 /nfs/dbraw/zinc/30/01/35/351300135.db2.gz JQZCRSDZIWKYBF-UHFFFAOYSA-N 0 0 170.639 2.567 50 0 in-vitro AFAARN CC[C@@H](C)c1cccc(N)c1 1843571 351300209 /nfs/dbraw/zinc/30/02/09/351300209.db2.gz KXTQLJHNRFFXNH-MRVPVSSYSA-N 0 0 149.237 2.782 50 0 AFAARN CC[C@@H](C)COC(=O)CC(C)C 1849951 351300268 /nfs/dbraw/zinc/30/02/68/351300268.db2.gz CYGPPWVXOWCHJB-SECBINFHSA-N 0 0 172.268 2.622 50 0 endogenous,in-man AFAARN S=c1sccs1 1845530 351300356 /nfs/dbraw/zinc/30/03/56/351300356.db2.gz WYKJWNVWJOKVQP-UHFFFAOYSA-N 0 0 134.250 2.539 50 0 in-vitro AFAARN CCOc1ccc(CC)cc1 1995289 351301098 /nfs/dbraw/zinc/30/10/98/351301098.db2.gz BQBROHBMIBOPFU-UHFFFAOYSA-N 0 0 150.221 2.648 50 0 in-vitro AFAARN C[C@@H]1CCc2ccccc21 2012761 351301223 /nfs/dbraw/zinc/30/12/23/351301223.db2.gz FIPKSKMDTAQBDJ-MRVPVSSYSA-N 0 0 132.206 2.736 50 0 in-vitro AFAARN CC(C)CCCCCCCO 2013559 351301241 /nfs/dbraw/zinc/30/12/41/351301241.db2.gz PLLBRTOLHQQAQQ-UHFFFAOYSA-N 0 0 158.285 2.975 50 0 in-vitro AFAARN Oc1cccc(-c2ccccc2O)c1 2012799 351301336 /nfs/dbraw/zinc/30/13/36/351301336.db2.gz XKZQKPRCPNGNFR-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 AFAARN Oc1cccc2sccc12 2038616 351302064 /nfs/dbraw/zinc/30/20/64/351302064.db2.gz BMRZGYNNZTVECK-UHFFFAOYSA-N 0 0 150.202 2.607 50 0 AFAARN C[C@@H](c1ccccc1)C(C)(C)O 2027330 351302180 /nfs/dbraw/zinc/30/21/80/351302180.db2.gz XXGXYJJUPNMOCT-VIFPVBQESA-N 0 0 164.248 2.561 50 0 AFAARN CC(C)=CCOC(=O)c1ccccc1 2037372 351302289 /nfs/dbraw/zinc/30/22/89/351302289.db2.gz INVWRXWYYVMFQC-UHFFFAOYSA-N 0 0 190.242 2.810 50 0 endogenous,in-man AFAARN c1cc2c(s1)CCCC2 2033949 351302371 /nfs/dbraw/zinc/30/23/71/351302371.db2.gz CBKDCOKSXCTDAA-UHFFFAOYSA-N 0 0 138.235 2.627 50 0 AFAARN O[C@@H](c1ccccc1)C1CCCC1 2032346 351302462 /nfs/dbraw/zinc/30/24/62/351302462.db2.gz NHOWGKLPKLMKGL-LBPRGKRZSA-N 0 0 176.259 2.910 50 0 AFAARN CC[C@@H](C)O[C@H](C)CC 2029770 351302544 /nfs/dbraw/zinc/30/25/44/351302544.db2.gz HHBZZTKMMLDNDN-HTQZYQBOSA-N 0 0 130.231 2.600 50 0 AFAARN CC(C)C12CCC(C)(CC1)O2 2040513 351302832 /nfs/dbraw/zinc/30/28/32/351302832.db2.gz RFFOTVCVTJUTAD-UHFFFAOYSA-N 0 0 154.253 2.744 50 0 endogenous,in-man AFAARN CC[C@@H](C)c1ccccc1O 2041208 351303000 /nfs/dbraw/zinc/30/30/00/351303000.db2.gz NGFPWHGISWUQOI-MRVPVSSYSA-N 0 0 150.221 2.906 50 0 in-vitro AFAARN C[C@@H]1CC(=O)c2c(O)ccc(Cl)c21 2046088 351303234 /nfs/dbraw/zinc/30/32/34/351303234.db2.gz PPSMMWMVIIYEON-RXMQYKEDSA-N 0 0 196.633 2.736 50 0 AFAARN c1ccc(-c2cccnc2)cc1 2040069 351303270 /nfs/dbraw/zinc/30/32/70/351303270.db2.gz HJKGBRPNSJADMB-UHFFFAOYSA-N 0 0 155.200 2.749 50 0 in-vitro AFAARN Oc1ccccc1[C@@H]1C=CCC1 2044190 351303320 /nfs/dbraw/zinc/30/33/20/351303320.db2.gz JQMOEVZWJDFKPQ-SECBINFHSA-N 0 0 160.216 2.826 50 0 in-vitro AFAARN CC[C@@H](C)c1ccc(O)cc1 2041161 351303369 /nfs/dbraw/zinc/30/33/69/351303369.db2.gz ZUTYZAFDFLLILI-MRVPVSSYSA-N 0 0 150.221 2.906 50 0 in-vitro AFAARN CC[C@@H](C)C[C@](C)(O)CC 5225465 351340699 /nfs/dbraw/zinc/34/06/99/351340699.db2.gz NOSOEGQGQOMHBF-RKDXNWHRSA-N 0 0 144.258 2.584 50 0 AFAARN C[C@@H](O)c1cccc(C(F)(F)F)c1 2164110 351304298 /nfs/dbraw/zinc/30/42/98/351304298.db2.gz YNVXCOKNHXMBQC-ZCFIWIBFSA-N 0 0 190.164 2.759 50 0 in-vitro AFAARN OC[C@H](c1ccccc1)C1CCCC1 2162283 351304475 /nfs/dbraw/zinc/30/44/75/351304475.db2.gz GCBMHDXHSUFNDP-CYBMUJFWSA-N 0 0 190.286 2.953 50 0 in-vitro AFAARN C[C@@H](O)c1ccccc1C(F)(F)F 2140969 351304489 /nfs/dbraw/zinc/30/44/89/351304489.db2.gz VGHBIJJTMFYTPY-ZCFIWIBFSA-N 0 0 190.164 2.759 50 0 in-vitro AFAARN CCOc1ccc(OCC)c([S-])c1 2243467 351305093 /nfs/dbraw/zinc/30/50/93/351305093.db2.gz JUAWFBZRMQIAID-UHFFFAOYSA-N 0 0 198.287 2.773 50 0 in-vitro AFAARN CC(C)=CCO[C@H](C)CC(C)(C)O 2342143 351305237 /nfs/dbraw/zinc/30/52/37/351305237.db2.gz YWWQBSLTTHGYSQ-SNVBAGLBSA-N 0 0 186.295 2.519 50 0 AFAARN CC(C)=CCO[C@@H](C)CC(C)(C)O 2342140 351305329 /nfs/dbraw/zinc/30/53/29/351305329.db2.gz YWWQBSLTTHGYSQ-JTQLQIEISA-N 0 0 186.295 2.519 50 0 AFAARN CCSc1ccc(C=O)cc1 2244213 351305488 /nfs/dbraw/zinc/30/54/88/351305488.db2.gz LPRKZLUVZOFDDT-UHFFFAOYSA-N 0 0 166.245 2.611 50 0 in-vitro AFAARN CCOc1cc(C)cc(C)c1 2172894 351305503 /nfs/dbraw/zinc/30/55/03/351305503.db2.gz UKLRDAUECUCSDK-UHFFFAOYSA-N 0 0 150.221 2.702 50 0 AFAARN Cc1cc(CO)cc(C(F)(F)F)c1 2382312 351306239 /nfs/dbraw/zinc/30/62/39/351306239.db2.gz ZGZONWVUWCPMJZ-UHFFFAOYSA-N 0 0 190.164 2.506 50 0 in-vitro AFAARN O=Cc1ccc(-c2cccnc2)cc1 2382453 351306246 /nfs/dbraw/zinc/30/62/46/351306246.db2.gz NXZUVHZZIZHEOP-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN Cc1ccc(N)c(C(F)(F)F)c1 2382278 351306363 /nfs/dbraw/zinc/30/63/63/351306363.db2.gz JPPWLYYUBCTQMY-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 in-vitro AFAARN Cc1ccc(N)cc1C(F)(F)F 2382279 351306375 /nfs/dbraw/zinc/30/63/75/351306375.db2.gz JBCDCYFEJQHTTA-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 AFAARN Cc1ccc(Cl)s1 2382622 351306377 /nfs/dbraw/zinc/30/63/77/351306377.db2.gz JSMMZMYGEVUURX-UHFFFAOYSA-N 0 0 132.615 2.710 50 0 in-vitro AFAARN Cc1c(CO)cccc1C(F)(F)F 2382309 351306389 /nfs/dbraw/zinc/30/63/89/351306389.db2.gz OCUGIKIVMHDQQQ-UHFFFAOYSA-N 0 0 190.164 2.506 50 0 in-vitro AFAARN Cc1ccc(CO)cc1C(F)(F)F 2382315 351306449 /nfs/dbraw/zinc/30/64/49/351306449.db2.gz IUUCVMGJQLDSFO-UHFFFAOYSA-N 0 0 190.164 2.506 50 0 AFAARN Cc1cc(N)cc(C(F)(F)F)c1 2382276 351306550 /nfs/dbraw/zinc/30/65/50/351306550.db2.gz WYDJMBLMXGCHOL-UHFFFAOYSA-N 0 0 175.153 2.596 50 0 AFAARN CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2 2382779 351306594 /nfs/dbraw/zinc/30/65/94/351306594.db2.gz LFYXNXGVLGKVCJ-FBIMIBRVSA-N 0 0 168.280 2.584 50 0 in-vitro AFAARN CC(C)C(=O)c1cccs1 2387683 351307315 /nfs/dbraw/zinc/30/73/15/351307315.db2.gz OTQCCAKDOPROBT-UHFFFAOYSA-N 0 0 154.234 2.587 50 0 in-vitro AFAARN c1ccc(-c2nc3ccccc3o2)nc1 2486707 351307378 /nfs/dbraw/zinc/30/73/78/351307378.db2.gz WELSCYIRWKBEBZ-UHFFFAOYSA-N 0 0 196.209 2.890 50 0 in-vitro AFAARN O=Cc1ccc(-c2ccco2)cc1 2505857 351307413 /nfs/dbraw/zinc/30/74/13/351307413.db2.gz WBUXKMOCVYRVES-UHFFFAOYSA-N 0 0 172.183 2.759 50 0 in-vitro AFAARN O=Cc1ccc(Oc2ccccc2)o1 2518229 351307829 /nfs/dbraw/zinc/30/78/29/351307829.db2.gz UKZZWIDZLLWLIL-UHFFFAOYSA-N 0 0 188.182 2.884 50 0 in-vitro AFAARN O=Cc1cccc(-c2ccco2)c1 2522290 351308427 /nfs/dbraw/zinc/30/84/27/351308427.db2.gz BTAANNDAXIYWAN-UHFFFAOYSA-N 0 0 172.183 2.759 50 0 in-vitro AFAARN CC[C@@H](C)c1nccs1 2510149 351308483 /nfs/dbraw/zinc/30/84/83/351308483.db2.gz MHJSWOZJMPIGJQ-ZCFIWIBFSA-N 0 0 141.239 2.657 50 0 endogenous,in-man AFAARN O=Cc1ccc(-c2ccsc2)nc1 2527537 351308896 /nfs/dbraw/zinc/30/88/96/351308896.db2.gz FWJYLCWTCJHNRK-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN CC(C)C(=O)c1ccc(F)cc1 2525269 351308903 /nfs/dbraw/zinc/30/89/03/351308903.db2.gz MHUVRVXSYXJUPK-UHFFFAOYSA-N 0 0 166.195 2.664 50 0 in-vitro AFAARN OCCc1cccc(Cl)c1Cl 2526835 351308934 /nfs/dbraw/zinc/30/89/34/351308934.db2.gz FJJDHDLMGJKZKV-UHFFFAOYSA-N 0 0 191.057 2.528 50 0 in-vitro AFAARN c1coc(-c2ccc3n[nH]cc3c2)c1 2526938 351308943 /nfs/dbraw/zinc/30/89/43/351308943.db2.gz LAMFLSORFDHFFB-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 in-vitro AFAARN c1cc(-c2ccc3c[nH]nc3c2)co1 2526920 351308980 /nfs/dbraw/zinc/30/89/80/351308980.db2.gz MWAVNERLYUXBFE-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 in-vitro AFAARN c1coc(-c2ccc3c[nH]nc3c2)c1 2526919 351309131 /nfs/dbraw/zinc/30/91/31/351309131.db2.gz DYIYVKCOAHSLAN-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 in-vitro AFAARN O=Cc1cccc(-c2ccc(O)cc2)c1 2528946 351309171 /nfs/dbraw/zinc/30/91/71/351309171.db2.gz OFJMZKYZSGGGPW-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 in-vitro AFAARN O=Cc1ccc(-c2cccc(O)c2)cc1 2528950 351309346 /nfs/dbraw/zinc/30/93/46/351309346.db2.gz NNZHMXXGNYZGLA-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 in-vitro AFAARN O=Cc1c(F)ccc(Cl)c1Cl 2527793 351309425 /nfs/dbraw/zinc/30/94/25/351309425.db2.gz BDPIHKOPKWGJCU-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN OCc1c(F)ccc(Cl)c1Cl 2527795 351309509 /nfs/dbraw/zinc/30/95/09/351309509.db2.gz DPGXJBWAVPYOFC-UHFFFAOYSA-N 0 0 195.020 2.625 50 0 AFAARN O=Cc1ccc(-c2cccs2)nc1 2527536 351309587 /nfs/dbraw/zinc/30/95/87/351309587.db2.gz TZMYWLDEGHJHDI-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN CCOP(=O)(CC1CC1)OCC 2559383 351311423 /nfs/dbraw/zinc/31/14/23/351311423.db2.gz SEZHIFQWGROIOQ-UHFFFAOYSA-N 0 0 192.195 2.663 50 0 AFAARN CC(C)CCCC(C)(C)O 2545280 351310025 /nfs/dbraw/zinc/31/00/25/351310025.db2.gz HGDVHRITTGWMJK-UHFFFAOYSA-N 0 0 144.258 2.584 50 0 AFAARN O=Cc1cc(Cl)ccc1Cl 2530965 351310115 /nfs/dbraw/zinc/31/01/15/351310115.db2.gz BUXHYMZMVMNDMG-UHFFFAOYSA-N 0 0 175.014 2.806 50 0 in-vitro AFAARN O=Cc1ccc2sccc2c1 2547786 351310142 /nfs/dbraw/zinc/31/01/42/351310142.db2.gz QHHRWAPVYHRAJA-UHFFFAOYSA-N 0 0 162.213 2.714 50 0 AFAARN CCOc1ccc(C(=O)C2CC2)cc1 2541523 351310313 /nfs/dbraw/zinc/31/03/13/351310313.db2.gz GLZVGOOXNYUJMW-UHFFFAOYSA-N 0 0 190.242 2.678 50 0 AFAARN c1ccc2c(c1)SCS2 2539595 351310383 /nfs/dbraw/zinc/31/03/83/351310383.db2.gz HCMLNPZTRYNCMA-UHFFFAOYSA-N 0 0 154.259 2.842 50 0 AFAARN CCOc1cc(C)cc(OCC)c1 2557918 351311223 /nfs/dbraw/zinc/31/12/23/351311223.db2.gz RNYKRGLNCZIPHR-UHFFFAOYSA-N 0 0 180.247 2.792 50 0 AFAARN O=Cc1cc(F)ccc1C(F)(F)F 2560171 351311405 /nfs/dbraw/zinc/31/14/05/351311405.db2.gz MITVIZWTPVYRDO-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN CC(C)COc1ccccc1C=O 2558283 351311490 /nfs/dbraw/zinc/31/14/90/351311490.db2.gz XRBSUVTUCVHXRB-UHFFFAOYSA-N 0 0 178.231 2.534 50 0 AFAARN CCOP(=O)(OCC)C(C)C 2560653 351311494 /nfs/dbraw/zinc/31/14/94/351311494.db2.gz PPMDSXRMQXBCJW-UHFFFAOYSA-N 0 0 180.184 2.661 50 0 AFAARN CCOc1ccc(C)c(C)c1 2567867 351312049 /nfs/dbraw/zinc/31/20/49/351312049.db2.gz JROKZJTUJMANQI-UHFFFAOYSA-N 0 0 150.221 2.702 50 0 in-vitro AFAARN CC[C@@H](C)C(=O)OCc1ccccc1 2567752 351312263 /nfs/dbraw/zinc/31/22/63/351312263.db2.gz PTKDIBUNVYIPOD-SNVBAGLBSA-N 0 0 192.258 2.776 50 0 biogenic,in-vitro AFAARN CC(C)CC(C)(O)CC(C)C 2563390 351312330 /nfs/dbraw/zinc/31/23/30/351312330.db2.gz QSVYJSJPLCSACO-UHFFFAOYSA-N 0 0 158.285 2.830 50 0 AFAARN CCOc1cc(F)ccc1Cl 2567849 351312387 /nfs/dbraw/zinc/31/23/87/351312387.db2.gz PRQZQYZDNHYNMM-UHFFFAOYSA-N 0 0 174.602 2.878 50 0 AFAARN CCOc1cc(Cl)ccc1F 2567848 351312391 /nfs/dbraw/zinc/31/23/91/351312391.db2.gz SYVFNABINSSJKA-UHFFFAOYSA-N 0 0 174.602 2.878 50 0 AFAARN CC(C)CNc1ccccc1 2563383 351312488 /nfs/dbraw/zinc/31/24/88/351312488.db2.gz GGARKJIWYNVMBF-UHFFFAOYSA-N 0 0 149.237 2.755 50 0 in-vitro AFAARN C[C@@H]1C[C@@H]2CCCC[C@H]2CC1=O 2566245 351312501 /nfs/dbraw/zinc/31/25/01/351312501.db2.gz MHEYINGBKKDJJK-UTLUCORTSA-N 0 0 166.264 2.792 50 0 AFAARN O=Cc1cc(F)c(Cl)cc1Cl 2574990 351312946 /nfs/dbraw/zinc/31/29/46/351312946.db2.gz WGCCHXURNGWJIW-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN CC(C)COc1cccc(C=O)c1 2576200 351313129 /nfs/dbraw/zinc/31/31/29/351313129.db2.gz KYAHWUCUKPTNKW-UHFFFAOYSA-N 0 0 178.231 2.534 50 0 biogenic,in-vitro AFAARN O=Cc1ccc(-c2ccc(O)cc2)cc1 2570200 351313183 /nfs/dbraw/zinc/31/31/83/351313183.db2.gz LUWJPGMZEAYDBA-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 in-vitro AFAARN CC[C@@H](C)CCCCCO 2578937 351313304 /nfs/dbraw/zinc/31/33/04/351313304.db2.gz WWRGKAMABZHMCN-SECBINFHSA-N 0 0 144.258 2.585 50 0 in-vitro AFAARN OCc1cc(F)c(Cl)cc1Cl 2574991 351313359 /nfs/dbraw/zinc/31/33/59/351313359.db2.gz JSYAJRDFLAMNMF-UHFFFAOYSA-N 0 0 195.020 2.625 50 0 in-vitro AFAARN O=Cc1cccc(-c2cccnc2)c1 2583839 351313980 /nfs/dbraw/zinc/31/39/80/351313980.db2.gz UJPFNRWGFPAZMO-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN O=Cc1cccc(-c2ccccn2)c1 2583838 351314119 /nfs/dbraw/zinc/31/41/19/351314119.db2.gz SAPNGHSAYQXRPG-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN O=Cc1ccc(N2CCCCC2)s1 2650170 351314219 /nfs/dbraw/zinc/31/42/19/351314219.db2.gz SFDXRMCPPLZJBG-UHFFFAOYSA-N 0 0 195.287 2.551 50 0 in-vitro AFAARN O=Cc1ccc(-c2ccncc2)cc1 2583844 351314448 /nfs/dbraw/zinc/31/44/48/351314448.db2.gz MBJXDIYHLGBQOT-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN CC[C@@H](C)C(=O)[C@H](C)CC 2584592 351314606 /nfs/dbraw/zinc/31/46/06/351314606.db2.gz VZXXYILNWWRSGE-HTQZYQBOSA-N 0 0 142.242 2.648 50 0 AFAARN O=Cc1nc(-c2ccccc2)cs1 2582742 351314705 /nfs/dbraw/zinc/31/47/05/351314705.db2.gz DJWIXPPOXVIXSZ-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN O=Cc1ccc(OC2CCCC2)cc1 2798986 351315030 /nfs/dbraw/zinc/31/50/30/351315030.db2.gz YURIAUHHAZFYPA-UHFFFAOYSA-N 0 0 190.242 2.821 50 0 in-vitro AFAARN C[C@@H]1CC(=O)c2c([nH]c3ccccc23)C1 3102311 351315663 /nfs/dbraw/zinc/31/56/63/351315663.db2.gz MNDQLNHLTBCQTK-QMMMGPOBSA-N 0 0 199.253 2.933 50 0 AFAARN CCC(=O)CCCCCC(=O)CC 3070211 351315704 /nfs/dbraw/zinc/31/57/04/351315704.db2.gz PUJPEAVDKOEVSR-UHFFFAOYSA-N 0 0 184.279 2.895 50 0 AFAARN CCCCN1CCc2ccccc21 3080607 351315723 /nfs/dbraw/zinc/31/57/23/351315723.db2.gz SEOOBROTBJRSHG-UHFFFAOYSA-N 0 0 175.275 2.849 50 0 AFAARN Cc1ccc(C=O)c(NC(C)C)c1 3080771 351315725 /nfs/dbraw/zinc/31/57/25/351315725.db2.gz OIAADDSDGQPJSL-UHFFFAOYSA-N 0 0 177.247 2.628 50 0 AFAARN C[C@H]1CC[C@H](C)C(C)(C)C1=O 3074769 351315806 /nfs/dbraw/zinc/31/58/06/351315806.db2.gz GVDYGYUYWPAHKB-YUMQZZPRSA-N 0 0 154.253 2.648 50 0 AFAARN CCSCc1nc2ccccc2[nH]1 3091323 351315970 /nfs/dbraw/zinc/31/59/70/351315970.db2.gz CHHFCKAWSWMMIW-UHFFFAOYSA-N 0 0 192.287 2.816 50 0 AFAARN O[C@H]1CCCc2c1[nH]c1ccccc21 3132361 351316694 /nfs/dbraw/zinc/31/66/94/351316694.db2.gz GXUZLXNKCOCTLH-NSHDSACASA-N 0 0 187.242 2.538 50 0 AFAARN O[C@@H]1CCCc2c1[nH]c1ccccc21 3132362 351316829 /nfs/dbraw/zinc/31/68/29/351316829.db2.gz GXUZLXNKCOCTLH-LLVKDONJSA-N 0 0 187.242 2.538 50 0 AFAARN Oc1ccc2nccc(Cl)c2c1 3163045 351317171 /nfs/dbraw/zinc/31/71/71/351317171.db2.gz QXNPFPJBKLAQJG-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN c1ccc(-c2ccco2)cc1 3133972 351317300 /nfs/dbraw/zinc/31/73/00/351317300.db2.gz GCXNJAXHHFZVIM-UHFFFAOYSA-N 0 0 144.173 2.947 50 0 in-vitro AFAARN c1csc(NC2=NCCCCC2)n1 3201865 351318588 /nfs/dbraw/zinc/31/85/88/351318588.db2.gz ABGXKJRTTGDSNR-UHFFFAOYSA-N 0 0 195.291 2.528 50 0 AFAARN O=Cc1c(Cl)[nH]c2ccc(F)cc12 3672888 351319436 /nfs/dbraw/zinc/31/94/36/351319436.db2.gz NNEDERDZTHSBAG-UHFFFAOYSA-N 0 0 197.596 2.773 50 0 in-vitro AFAARN c1ccn(-c2ccsc2)c1 4050400 351324170 /nfs/dbraw/zinc/32/41/70/351324170.db2.gz MEBVOSFXOANTOP-UHFFFAOYSA-N 0 0 149.218 2.539 50 0 AFAARN O=Nc1ccc(Br)cc1 3850578 351320496 /nfs/dbraw/zinc/32/04/96/351320496.db2.gz KEBOFPCXLHRSEG-UHFFFAOYSA-N 0 0 186.008 2.847 50 0 in-vitro AFAARN Oc1ccccc1Cc1ccccc1 3861099 351321856 /nfs/dbraw/zinc/32/18/56/351321856.db2.gz CDMGNVWZXRKJNS-UHFFFAOYSA-N 0 0 184.238 2.983 50 0 AFAARN O=NN(c1ccccc1)c1ccccn1 3864424 351321975 /nfs/dbraw/zinc/32/19/75/351321975.db2.gz CLDCABPAKSBURH-UHFFFAOYSA-N 0 0 199.213 2.901 50 0 AFAARN S=c1[nH]c2ccc(Cl)cc2[nH]1 3881191 351322702 /nfs/dbraw/zinc/32/27/02/351322702.db2.gz ZZIHEYOZBRPWMB-UHFFFAOYSA-N 0 0 184.651 2.879 50 0 in-vitro AFAARN C[C@@H]1C[C@@H]2[C@@H](CC1=O)[C@H]1CC[C@@H]2C1 3882819 351322786 /nfs/dbraw/zinc/32/27/86/351322786.db2.gz VWFXPROOUAWFEE-UVOCVTCTSA-N 0 0 178.275 2.648 50 0 biogenic AFAARN c1ccc(-c2n[nH]c3c2CCC3)cc1 4036835 351323329 /nfs/dbraw/zinc/32/33/29/351323329.db2.gz VHFKRPJDQQZAOP-UHFFFAOYSA-N 0 0 184.242 2.565 50 0 AFAARN c1ccn(-c2ccc3ncoc3c2)c1 4050328 351323649 /nfs/dbraw/zinc/32/36/49/351323649.db2.gz RTLFPRXUADKCDK-UHFFFAOYSA-N 0 0 184.198 2.619 50 0 AFAARN OCc1ccccc1-c1cccs1 4200679 351325150 /nfs/dbraw/zinc/32/51/50/351325150.db2.gz IUULMJAEIKVTKZ-UHFFFAOYSA-N 0 0 190.267 2.907 50 0 in-vitro AFAARN c1ccc2sc(NC3CC3)nc2c1 4205263 351325889 /nfs/dbraw/zinc/32/58/89/351325889.db2.gz YBAQGTBLVTZCRW-UHFFFAOYSA-N 0 0 190.271 2.871 50 0 AFAARN Oc1cc(F)cc(C(F)(F)F)c1 4265118 351326606 /nfs/dbraw/zinc/32/66/06/351326606.db2.gz VNTKPYNBATZMSV-UHFFFAOYSA-N 0 0 180.100 2.550 50 0 AFAARN O=Cc1cccc(-c2nccs2)c1 4253648 351326674 /nfs/dbraw/zinc/32/66/74/351326674.db2.gz YJMGIEKCDQXKKZ-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 AFAARN OCCc1cc(Cl)cc(Cl)c1 4254609 351326859 /nfs/dbraw/zinc/32/68/59/351326859.db2.gz HTPYSVJHLUKSRE-UHFFFAOYSA-N 0 0 191.057 2.528 50 0 in-vitro AFAARN OCc1ccc(-c2cccs2)cc1 4277265 351326937 /nfs/dbraw/zinc/32/69/37/351326937.db2.gz KHZSWSHUIYOMSH-UHFFFAOYSA-N 0 0 190.267 2.907 50 0 in-vitro AFAARN O=Cc1cc(C(F)(F)F)ccc1F 4264760 351327060 /nfs/dbraw/zinc/32/70/60/351327060.db2.gz IDLNLGMUINCSGS-UHFFFAOYSA-N 0 0 192.111 2.657 50 0 in-vitro AFAARN C[C@@H]1C[C@H](O)c2cc(Cl)ccc2N1 4337037 351327890 /nfs/dbraw/zinc/32/78/90/351327890.db2.gz HKNIUAPFBJQFIX-LDWIPMOCSA-N 0 0 197.665 2.578 50 0 AFAARN O=Cc1ccc(-c2ccsc2)o1 4312906 351327901 /nfs/dbraw/zinc/32/79/01/351327901.db2.gz GYMRFFNBNAMYNM-UHFFFAOYSA-N 0 0 178.212 2.821 50 0 AFAARN C[C@@H]1CC(=O)Nc2ccccc2S1 4336415 351328018 /nfs/dbraw/zinc/32/80/18/351328018.db2.gz CXASIAXPOQHFJJ-SSDOTTSWSA-N 0 0 193.271 2.509 50 0 in-vitro AFAARN O=Cc1ccc(-c2cccc(F)c2)o1 4313149 351328109 /nfs/dbraw/zinc/32/81/09/351328109.db2.gz KAKGDPHEGDGAEW-UHFFFAOYSA-N 0 0 190.173 2.898 50 0 in-vitro AFAARN O=Cc1cccn1C1CCCCC1 4511421 351329205 /nfs/dbraw/zinc/32/92/05/351329205.db2.gz GEZMAGRHANFXAR-UHFFFAOYSA-N 0 0 177.247 2.806 50 0 in-vitro AFAARN O=NN(O)c1cccc2ccccc12 4404447 351329261 /nfs/dbraw/zinc/32/92/61/351329261.db2.gz IAFPDMZRLPCYAB-UHFFFAOYSA-N 0 0 188.186 2.717 50 0 AFAARN C[C@@H]1CC[C@@H](C(C)(C)C)[C@H](O)C1 4578232 351330617 /nfs/dbraw/zinc/33/06/17/351330617.db2.gz OLSGPMSPGKZAEI-OPRDCNLKSA-N 0 0 170.296 2.830 50 0 AFAARN C[C@@H]1CC[C@H](C(C)(C)C)[C@H](O)C1 4578230 351331038 /nfs/dbraw/zinc/33/10/38/351331038.db2.gz OLSGPMSPGKZAEI-KXUCPTDWSA-N 0 0 170.296 2.830 50 0 AFAARN c1ccc(CNNc2ccccc2)cc1 4614420 351331454 /nfs/dbraw/zinc/33/14/54/351331454.db2.gz ZEMCGIDMAMIJLF-UHFFFAOYSA-N 0 0 198.269 2.803 50 0 AFAARN C[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2S1 4698338 351331936 /nfs/dbraw/zinc/33/19/36/351331936.db2.gz SFGSZMRVJPJBAX-MRTMQBJTSA-N 0 0 184.304 2.640 50 0 AFAARN C[C@@H]1CC(=O)[C@@H]2CCCC[C@@H]2S1 4698337 351332585 /nfs/dbraw/zinc/33/25/85/351332585.db2.gz SFGSZMRVJPJBAX-WEDXCCLWSA-N 0 0 184.304 2.640 50 0 AFAARN C[C@@H]1CCc2ccc(F)cc2C1=O 4721577 351332626 /nfs/dbraw/zinc/33/26/26/351332626.db2.gz BLVCCKNVRDAYLW-SSDOTTSWSA-N 0 0 178.206 2.591 50 0 AFAARN C[C@@H]1C[C@@H](O)c2cc(Cl)ccc2N1 4770908 351333229 /nfs/dbraw/zinc/33/32/29/351333229.db2.gz HKNIUAPFBJQFIX-LHLIQPBNSA-N 0 0 197.665 2.578 50 0 AFAARN O[C@H]1CCCC[C@@H]1c1cccs1 4779409 351333265 /nfs/dbraw/zinc/33/32/65/351333265.db2.gz QDCBNZGPGVRJIS-IUCAKERBSA-N 0 0 182.288 2.767 50 0 AFAARN C[C@@H]1C[C@@H]2CCCC[C@@H]2CC1=O 4787296 351333498 /nfs/dbraw/zinc/33/34/98/351333498.db2.gz MHEYINGBKKDJJK-KXUCPTDWSA-N 0 0 166.264 2.792 50 0 AFAARN c1ccc2nc3c(cc2c1)CCC3 4773870 351333787 /nfs/dbraw/zinc/33/37/87/351333787.db2.gz GEBRPJJJIRIALP-UHFFFAOYSA-N 0 0 169.227 2.724 50 0 AFAARN O[C@H]1CCCC[C@H]1c1cccs1 4779408 351333793 /nfs/dbraw/zinc/33/37/93/351333793.db2.gz QDCBNZGPGVRJIS-BDAKNGLRSA-N 0 0 182.288 2.767 50 0 AFAARN C[C@@H]1C[C@@H](c2ccccc2)O[C@H](C)O1 4863262 351334324 /nfs/dbraw/zinc/33/43/24/351334324.db2.gz UHICLWNLEIHLGS-FOGDFJRCSA-N 0 0 192.258 2.899 50 0 AFAARN O=Nc1c(O)ccc2ccc(O)cc12 4829905 351334446 /nfs/dbraw/zinc/33/44/46/351334446.db2.gz FBSPVPGRNVGTBQ-UHFFFAOYSA-N 0 0 189.170 2.649 50 0 AFAARN C[C@@H]1CCCc2cc(O)ccc21 4831107 351334532 /nfs/dbraw/zinc/33/45/32/351334532.db2.gz JXRTURJQVVCXIT-MRVPVSSYSA-N 0 0 162.232 2.832 50 0 AFAARN Cc1cccc(Cc2c[nH]cn2)c1C 5116305 351338642 /nfs/dbraw/zinc/33/86/42/351338642.db2.gz RHDJRPPFURBGLQ-UHFFFAOYSA-N 0 0 186.258 2.617 50 0 world AFAARN Cc1c[nH]c(-c2ccc(F)cc2)n1 5116347 351338704 /nfs/dbraw/zinc/33/87/04/351338704.db2.gz DPUQCSPMWMEIML-UHFFFAOYSA-N 0 0 176.194 2.524 50 0 in-vitro AFAARN c1ccc(-c2n[nH]c3c2CCCC3)cc1 5117431 351338801 /nfs/dbraw/zinc/33/88/01/351338801.db2.gz HZICBKDUOSCVSH-UHFFFAOYSA-N 0 0 198.269 2.956 50 0 AFAARN Cc1cccc(C)c1Cc1c[nH]cn1 5116309 351338860 /nfs/dbraw/zinc/33/88/60/351338860.db2.gz WWEDEECRSOOIGH-UHFFFAOYSA-N 0 0 186.258 2.617 50 0 AFAARN OCc1ccc(Oc2ccccc2)o1 5177668 351340664 /nfs/dbraw/zinc/34/06/64/351340664.db2.gz UTPWFTKIYRTJLU-UHFFFAOYSA-N 0 0 190.198 2.564 50 0 AFAARN CC(C)C(=O)Nc1ccc(F)cc1F 5284469 351341540 /nfs/dbraw/zinc/34/15/40/351341540.db2.gz AHZHOCXHQUEKCX-UHFFFAOYSA-N 0 0 199.200 2.559 50 0 AFAARN CC(C)C(=O)NC1CCCCCCC1 5284463 351341803 /nfs/dbraw/zinc/34/18/03/351341803.db2.gz XJXDBLYVPNCEJH-UHFFFAOYSA-N 0 0 197.322 2.872 50 0 AFAARN C[S@](=O)c1ccc2ccccc2c1 5377787 351342548 /nfs/dbraw/zinc/34/25/48/351342548.db2.gz VBRDXOMJHRAPSU-CYBMUJFWSA-N 0 0 190.267 2.577 50 0 AFAARN C[S@@](=O)c1ccc2ccccc2c1 5377743 351342845 /nfs/dbraw/zinc/34/28/45/351342845.db2.gz VBRDXOMJHRAPSU-ZDUSSCGKSA-N 0 0 190.267 2.577 50 0 AFAARN C[C@@H](O)c1ccc(F)cc1Cl 12506513 351366565 /nfs/dbraw/zinc/36/65/65/351366565.db2.gz UVTJHIWKGYOZFO-RXMQYKEDSA-N 0 0 174.602 2.532 50 0 AFAARN CC(C)C1CCC(C)(O)CC1 5440503 351344472 /nfs/dbraw/zinc/34/44/72/351344472.db2.gz CMLYGGFIXXLYQT-UHFFFAOYSA-N 0 0 156.269 2.584 50 0 endogenous,in-man AFAARN Oc1ccccc1-c1cscn1 5584354 351345245 /nfs/dbraw/zinc/34/52/45/351345245.db2.gz SFAFBCWIVDVUGB-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 AFAARN CC[C@@H](C)C(=O)Nc1cccc(F)c1 5593249 351345658 /nfs/dbraw/zinc/34/56/58/351345658.db2.gz SZVSQPGNEFUGQK-MRVPVSSYSA-N 0 0 195.237 2.810 50 0 AFAARN CC[C@@H](C)C(=O)Nc1ccccc1F 5593257 351345698 /nfs/dbraw/zinc/34/56/98/351345698.db2.gz MFTDGXRXZFOOBV-MRVPVSSYSA-N 0 0 195.237 2.810 50 0 AFAARN CC[C@@H](C)Oc1ccccc1C=O 5655307 351346387 /nfs/dbraw/zinc/34/63/87/351346387.db2.gz NHIGQSREBZKSAJ-SECBINFHSA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN CC[C@@H](C)Oc1ccc(C=O)cc1 5655293 351346491 /nfs/dbraw/zinc/34/64/91/351346491.db2.gz XQCGUGAYXITWSF-SECBINFHSA-N 0 0 178.231 2.676 50 0 AFAARN C[C@@H]1CCCN(C(=O)CC(C)(C)C)C1 5672553 351346500 /nfs/dbraw/zinc/34/65/00/351346500.db2.gz RZIHYGLXGZVMEK-SNVBAGLBSA-N 0 0 197.322 2.681 50 0 AFAARN c1ccc2c(c1)ccc1[nH]cnc12 5615360 351346580 /nfs/dbraw/zinc/34/65/80/351346580.db2.gz HCCNHYWZYYIOFM-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 AFAARN c1cc2cscc2s1 5605232 351346667 /nfs/dbraw/zinc/34/66/67/351346667.db2.gz PFZLGKHSYILJTH-UHFFFAOYSA-N 0 0 140.232 2.963 50 0 AFAARN c1coc(-c2ccco2)c1 5843207 351347266 /nfs/dbraw/zinc/34/72/66/351347266.db2.gz UDHZFLBMZZVHRA-UHFFFAOYSA-N 0 0 134.134 2.540 50 0 in-vitro AFAARN Oc1ccc(/C=C\c2ccncc2)cc1 5855798 351347531 /nfs/dbraw/zinc/34/75/31/351347531.db2.gz NZSWYXAQUBELKN-UPHRSURJSA-N 0 0 197.237 2.958 50 0 AFAARN CC[C@@H](C)c1ccc(OCCO)cc1 5922779 351348313 /nfs/dbraw/zinc/34/83/13/351348313.db2.gz XMPKZDNQLSEWRU-SNVBAGLBSA-N 0 0 194.274 2.571 50 0 AFAARN CC[C@@H](C)COC(=O)c1ccccc1 5922170 351348435 /nfs/dbraw/zinc/34/84/35/351348435.db2.gz PYZHESNNAPENLQ-SNVBAGLBSA-N 0 0 192.258 2.890 50 0 AFAARN O=Cc1cc(Cl)c(Cl)s1 6091428 351349119 /nfs/dbraw/zinc/34/91/19/351349119.db2.gz UTIRHZZQPMLIFQ-UHFFFAOYSA-N 0 0 181.043 2.867 50 0 AFAARN O=Cc1ccc2ccsc2c1 6092585 351350367 /nfs/dbraw/zinc/35/03/67/351350367.db2.gz HOPOWIYNQUFRTR-UHFFFAOYSA-N 0 0 162.213 2.714 50 0 AFAARN c1ccc2c3c[nH]ccc-3nc2c1 6117994 351350411 /nfs/dbraw/zinc/35/04/11/351350411.db2.gz RDMFHRSPDKWERA-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 AFAARN Oc1ccc(-c2ccccc2O)cc1 6095509 351350457 /nfs/dbraw/zinc/35/04/57/351350457.db2.gz JHOPNNNTBHXSHY-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 in-vitro AFAARN CC(C)CC(=O)Nc1ccc(F)cc1 6255673 351351436 /nfs/dbraw/zinc/35/14/36/351351436.db2.gz NKVQJIAMBKBNGF-UHFFFAOYSA-N 0 0 195.237 2.810 50 0 AFAARN Oc1cnc(Cl)c2ccccc12 6345141 351351502 /nfs/dbraw/zinc/35/15/02/351351502.db2.gz JEVLGPVFFYUBRI-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN O=Cc1ccc(-c2ccccc2O)cc1 6474211 351352189 /nfs/dbraw/zinc/35/21/89/351352189.db2.gz JSBVZTOUPUKBJG-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 in-vitro AFAARN c1ccc(-c2cc[nH]c2)cc1 6744541 351353413 /nfs/dbraw/zinc/35/34/13/351353413.db2.gz LJDRAKFYYGCAQC-UHFFFAOYSA-N 0 0 143.189 2.682 50 0 in-vitro AFAARN CC(C)CCOc1ccccc1N 6858895 351353763 /nfs/dbraw/zinc/35/37/63/351353763.db2.gz NNLASXHHVDQFTE-UHFFFAOYSA-N 0 0 179.263 2.694 50 0 AFAARN CCOc1ccc2[nH]ccc2c1 8325056 351354768 /nfs/dbraw/zinc/35/47/68/351354768.db2.gz IEKPDICCMASELW-UHFFFAOYSA-N 0 0 161.204 2.567 50 0 in-vitro AFAARN CCOc1ncc(Cl)cc1Cl 8253450 351354919 /nfs/dbraw/zinc/35/49/19/351354919.db2.gz NBFXUKIVUZGELQ-UHFFFAOYSA-N 0 0 192.045 2.787 50 0 AFAARN S=c1cc(-c2ccccc2)nc[nH]1 7995113 351355297 /nfs/dbraw/zinc/35/52/97/351355297.db2.gz SPLYFJBPBALION-UHFFFAOYSA-N 0 0 188.255 2.806 50 0 AFAARN CCOc1ccc(C=O)cc1Cl 8324613 351355464 /nfs/dbraw/zinc/35/54/64/351355464.db2.gz ZYDPBMFCTQAEMR-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN Oc1ccc(/C=C/c2ccccn2)cc1 8436749 351355882 /nfs/dbraw/zinc/35/58/82/351355882.db2.gz ZOSLIBAXJLWTFX-QPJJXVBHSA-N 0 0 197.237 2.958 50 0 in-vitro AFAARN O=[N+]([O-])/C=C\c1ccccc1Cl 8628484 351356259 /nfs/dbraw/zinc/35/62/59/351356259.db2.gz QHKJTRDWAZGBLR-WAYWQWQTSA-N 0 0 183.594 2.587 50 0 AFAARN c1ccc(Nc2cccnc2)cc1 8436194 351356292 /nfs/dbraw/zinc/35/62/92/351356292.db2.gz JNYYORRROUFDBG-UHFFFAOYSA-N 0 0 170.215 2.825 50 0 AFAARN c1ccc2c(c1)CCCC2 8437660 351356397 /nfs/dbraw/zinc/35/63/97/351356397.db2.gz CXWXQJXEFPUFDZ-UHFFFAOYSA-N 0 0 132.206 2.565 50 0 in-vitro AFAARN c1ccc2c(N3CCCC3)nccc2c1 8382090 351356474 /nfs/dbraw/zinc/35/64/74/351356474.db2.gz YKELZPZUGDHBDU-UHFFFAOYSA-N 0 0 198.269 2.835 50 0 AFAARN CC[C@@H](C)Oc1ccc(C)cc1N 8702566 351357521 /nfs/dbraw/zinc/35/75/21/351357521.db2.gz INFPQODUDMQSIF-SECBINFHSA-N 0 0 179.263 2.755 50 0 AFAARN c1cc(-c2ccc3c(c2)CCC3)n[nH]1 9238266 351358597 /nfs/dbraw/zinc/35/85/97/351358597.db2.gz PSGVQFVNFATFMX-UHFFFAOYSA-N 0 0 184.242 2.565 50 0 AFAARN c1ccc2c(c1)NCC21CCCC1 9331118 351358733 /nfs/dbraw/zinc/35/87/33/351358733.db2.gz UJQWJCUKMFETQJ-UHFFFAOYSA-N 0 0 173.259 2.924 50 0 AFAARN O=C1CSC(c2ccccc2)=N1 8729889 351358812 /nfs/dbraw/zinc/35/88/12/351358812.db2.gz CCMLIFHRMDXEBM-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 in-vitro AFAARN c1ccc2c(c1)[nH]c1ncccc12 11535889 351359369 /nfs/dbraw/zinc/35/93/69/351359369.db2.gz BPMFPOGUJAAYHL-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 in-vitro AFAARN CCOc1cc(C)c(C=O)c(C)c1 12137814 351363252 /nfs/dbraw/zinc/36/32/52/351363252.db2.gz GHPBPWUWHKNBRQ-UHFFFAOYSA-N 0 0 178.231 2.515 50 0 in-vitro AFAARN O=Cc1c[nH]c2cc(Cl)ccc12 12243736 351363634 /nfs/dbraw/zinc/36/36/34/351363634.db2.gz CTNIXLBHXMSZKL-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 in-vitro AFAARN OCc1ccc(-c2ccsc2)cc1 12370372 351363987 /nfs/dbraw/zinc/36/39/87/351363987.db2.gz KEHJEXSFOWCTHM-UHFFFAOYSA-N 0 0 190.267 2.907 50 0 in-vitro AFAARN c1ccc(Nc2nccs2)cc1 12394436 351364188 /nfs/dbraw/zinc/36/41/88/351364188.db2.gz OGVGQYZRJXSMGC-UHFFFAOYSA-N 0 0 176.244 2.887 50 0 in-vitro AFAARN OCc1ccc(-c2ccco2)s1 12370357 351364238 /nfs/dbraw/zinc/36/42/38/351364238.db2.gz NQUWBSVOCVFVGF-UHFFFAOYSA-N 0 0 180.228 2.500 50 0 AFAARN O=Cc1ccc(Oc2ccccn2)cc1 12370377 351364248 /nfs/dbraw/zinc/36/42/48/351364248.db2.gz DPRZACGKYIDYCK-UHFFFAOYSA-N 0 0 199.209 2.686 50 0 in-vitro AFAARN c1ccc(COc2cccnc2)cc1 12365458 351364540 /nfs/dbraw/zinc/36/45/40/351364540.db2.gz LLWFWIZOFFLRKC-UHFFFAOYSA-N 0 0 185.226 2.661 50 0 AFAARN C[C@@H]1O[C@H](c2ccccc2)C[C@@H](C)O1 12437043 351365363 /nfs/dbraw/zinc/36/53/63/351365363.db2.gz UHICLWNLEIHLGS-SCVCMEIPSA-N 0 0 192.258 2.899 50 0 AFAARN CC(C)CCOc1cccc(N)c1 12403762 351365546 /nfs/dbraw/zinc/36/55/46/351365546.db2.gz HIZQGOGXVNCCEG-UHFFFAOYSA-N 0 0 179.263 2.694 50 0 in-vitro AFAARN CC(C)COc1ccc([C@@H](C)O)cc1 12506434 351366230 /nfs/dbraw/zinc/36/62/30/351366230.db2.gz ISIRRYYGTXHVRQ-SNVBAGLBSA-N 0 0 194.274 2.775 50 0 in-vitro AFAARN Oc1ccc(Oc2ccccn2)cc1 12505752 351366375 /nfs/dbraw/zinc/36/63/75/351366375.db2.gz RBICIHOONDLHDZ-UHFFFAOYSA-N 0 0 187.198 2.580 50 0 in-vitro AFAARN C[C@@H](O)c1ccc2c(c1)CCCC2 12506483 351366420 /nfs/dbraw/zinc/36/64/20/351366420.db2.gz ZZAIKACKOJSLBZ-SECBINFHSA-N 0 0 176.259 2.619 50 0 in-vitro AFAARN CC[C@@H](C)NC(=O)c1ccc(C)s1 12884437 351366498 /nfs/dbraw/zinc/36/64/98/351366498.db2.gz WIIJLMLJCXJJLV-SSDOTTSWSA-N 0 0 197.303 2.585 50 0 AFAARN S=c1[nH]nc(C2CCCCC2)[nH]1 13114196 351367183 /nfs/dbraw/zinc/36/71/83/351367183.db2.gz WVVOQISRKUBCIG-UHFFFAOYSA-N 0 0 183.280 2.515 50 0 AFAARN S=c1[nH]ccn1Cc1ccccc1 13115435 351367268 /nfs/dbraw/zinc/36/72/68/351367268.db2.gz AOCFYLGZVCPZML-UHFFFAOYSA-N 0 0 190.271 2.594 50 0 in-vitro AFAARN c1ccc2[nH]c(-c3ccoc3)nc2c1 13207305 351367407 /nfs/dbraw/zinc/36/74/07/351367407.db2.gz KWLRSTOWOUHFQP-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 in-vitro AFAARN c1ccc(Oc2ccccn2)cc1 13283271 351367654 /nfs/dbraw/zinc/36/76/54/351367654.db2.gz MEAAWTRWNWSLPF-UHFFFAOYSA-N 0 0 171.199 2.874 50 0 AFAARN Oc1cc(Cl)cc2cccnc12 13222980 351367670 /nfs/dbraw/zinc/36/76/70/351367670.db2.gz YFKDOLPRGYKULB-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN S=c1ccc(-c2ccccc2)n[nH]1 13483168 351368745 /nfs/dbraw/zinc/36/87/45/351368745.db2.gz YMDKCNJGCMBUQC-UHFFFAOYSA-N 0 0 188.255 2.806 50 0 in-vitro AFAARN Oc1cc(O)cc(-c2ccccc2)c1 13377035 351369180 /nfs/dbraw/zinc/36/91/80/351369180.db2.gz UAVUNEWOYVVSEF-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 in-vitro AFAARN Oc1ccccc1-c1nccs1 14505274 351373253 /nfs/dbraw/zinc/37/32/53/351373253.db2.gz LOGPRZMQSREDOU-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 AFAARN CC(C)CCOc1ccc(N)cc1F 14630611 351374593 /nfs/dbraw/zinc/37/45/93/351374593.db2.gz KPCZLDDAWGKIIC-UHFFFAOYSA-N 0 0 197.253 2.833 50 0 AFAARN Cc1ccccc1OC(F)(F)F 14592875 351374722 /nfs/dbraw/zinc/37/47/22/351374722.db2.gz YFKPBFKOUVIQTN-UHFFFAOYSA-N 0 0 176.137 2.894 50 0 AFAARN COc1cccc2cccc(O)c12 14612245 351374959 /nfs/dbraw/zinc/37/49/59/351374959.db2.gz NMLPABRPTHFKMQ-UHFFFAOYSA-N 0 0 174.199 2.554 50 0 AFAARN CCSc1ccc(O)cc1 14589156 351375257 /nfs/dbraw/zinc/37/52/57/351375257.db2.gz FMIHFTDZEIOVQX-UHFFFAOYSA-N 0 0 154.234 2.504 50 0 AFAARN O=c1cc(Cl)[nH]c2ccccc12 14982400 351375466 /nfs/dbraw/zinc/37/54/66/351375466.db2.gz ZGFLMSYIISDCLO-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN c1cc2c3c(c1)ccn3CCC2 14989402 351376405 /nfs/dbraw/zinc/37/64/05/351376405.db2.gz QCCKSFHMARIKSK-UHFFFAOYSA-N 0 0 157.216 2.588 50 0 in-vitro AFAARN O=Cc1ccc(-c2ccccc2)cn1 14989016 351376617 /nfs/dbraw/zinc/37/66/17/351376617.db2.gz IMMPVOLAPKOFFB-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN CC1(C)C=Cc2ccc(O)cc2O1 15119481 351377784 /nfs/dbraw/zinc/37/77/84/351377784.db2.gz GFXPDSJDSLEZTB-UHFFFAOYSA-N 0 0 176.215 2.576 50 0 biogenic AFAARN C[C@@H](O)c1ccc(F)c(Cl)c1 15440713 351377852 /nfs/dbraw/zinc/37/78/52/351377852.db2.gz RGGSPHGSOUBBIC-RXMQYKEDSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN CCOc1cccc(C)c1C 15120902 351378030 /nfs/dbraw/zinc/37/80/30/351378030.db2.gz ZLDYMRPAVGESMU-UHFFFAOYSA-N 0 0 150.221 2.702 50 0 AFAARN S=C1Nc2cccc3cccc1c23 16431695 351379655 /nfs/dbraw/zinc/37/96/55/351379655.db2.gz NJYOCLXLQBLONC-UHFFFAOYSA-N 0 0 185.251 2.941 50 0 in-vitro AFAARN CCOc1ccc(C)cc1C 16692172 351380574 /nfs/dbraw/zinc/38/05/74/351380574.db2.gz SKVBSEPLAMBYGW-UHFFFAOYSA-N 0 0 150.221 2.702 50 0 AFAARN c1ccc2c(c1)NCC21CCC1 16678122 351380595 /nfs/dbraw/zinc/38/05/95/351380595.db2.gz KCKYRVLMXBTLOO-UHFFFAOYSA-N 0 0 159.232 2.534 50 0 in-vitro AFAARN O=Cc1ccc2ccnc(Cl)c2c1 16697566 351380611 /nfs/dbraw/zinc/38/06/11/351380611.db2.gz CIICCQLUDZKLTP-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN Oc1ccccc1-c1ccco1 16948324 351381469 /nfs/dbraw/zinc/38/14/69/351381469.db2.gz HMSYRKLORAGEJP-UHFFFAOYSA-N 0 0 160.172 2.652 50 0 in-vitro AFAARN c1cc2c(cc1C1CC1)CCN2 16947894 351381651 /nfs/dbraw/zinc/38/16/51/351381651.db2.gz OZIXNQAUFGDMAO-UHFFFAOYSA-N 0 0 159.232 2.532 50 0 AFAARN C[C@@H]1CC[C@H](C(C)(C)C)[C@@H](O)C1 17149290 351382615 /nfs/dbraw/zinc/38/26/15/351382615.db2.gz OLSGPMSPGKZAEI-UTLUCORTSA-N 0 0 170.296 2.830 50 0 AFAARN C[C@@H]1CC[C@@H](C(C)(C)C)[C@@H](O)C1 17149284 351382938 /nfs/dbraw/zinc/38/29/38/351382938.db2.gz OLSGPMSPGKZAEI-BBBLOLIVSA-N 0 0 170.296 2.830 50 0 AFAARN O=Nc1ccc(O)c2ccccc12 17047101 351382995 /nfs/dbraw/zinc/38/29/95/351382995.db2.gz ZVNOVIBCAIDQOE-UHFFFAOYSA-N 0 0 173.171 2.943 50 0 AFAARN O=Nc1c(O)ccc2ccccc12 17821066 351384244 /nfs/dbraw/zinc/38/42/44/351384244.db2.gz YXAOOTNFFAQIPZ-UHFFFAOYSA-N 0 0 173.171 2.943 50 0 in-vitro AFAARN S=c1nc(-c2ccccc2)cc[nH]1 18203873 351385313 /nfs/dbraw/zinc/38/53/13/351385313.db2.gz SXIMWFPBGWZKAV-UHFFFAOYSA-N 0 0 188.255 2.806 50 0 in-vitro AFAARN CC[C@@H](C)Oc1cccc(C=O)c1 19094231 351387855 /nfs/dbraw/zinc/38/78/55/351387855.db2.gz VDZAJWUUHHMPCY-SECBINFHSA-N 0 0 178.231 2.676 50 0 in-vitro AFAARN c1coc(CNCc2ccsc2)c1 19094119 351387909 /nfs/dbraw/zinc/38/79/09/351387909.db2.gz IPWFINGMDUMRBR-UHFFFAOYSA-N 0 0 193.271 2.631 50 0 in-vitro AFAARN c1ccc(-c2cc3cccnc3[nH]2)nc1 19402595 351389410 /nfs/dbraw/zinc/38/94/10/351389410.db2.gz HBNIHJMRARVJNP-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN c1cncc(-c2cc3cccnc3[nH]2)c1 19346953 351389652 /nfs/dbraw/zinc/38/96/52/351389652.db2.gz ALSYTSCUTDAYIU-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN OCCCCc1ccc(Cl)cc1 19728711 351392979 /nfs/dbraw/zinc/39/29/79/351392979.db2.gz UIXDXDYFMWTCEQ-UHFFFAOYSA-N 0 0 184.666 2.655 50 0 in-vitro AFAARN O[C@H]1CCCc2ccc(Cl)cc21 19727016 351393189 /nfs/dbraw/zinc/39/31/89/351393189.db2.gz IPHXZGPPFVUBEW-JTQLQIEISA-N 0 0 182.650 2.710 50 0 in-vitro AFAARN CCOc1ccc(NC(C)C)cc1 19772331 351393959 /nfs/dbraw/zinc/39/39/59/351393959.db2.gz ROUZHMHAKAUBBL-UHFFFAOYSA-N 0 0 179.263 2.906 50 0 AFAARN CC[C@@H](C)Oc1cccc(NC)c1 19737660 351394072 /nfs/dbraw/zinc/39/40/72/351394072.db2.gz IZBXQFUTDVLWRK-SECBINFHSA-N 0 0 179.263 2.906 50 0 in-vitro AFAARN CC[C@@H](C)Nc1ccc(OC)cc1 19772155 351394148 /nfs/dbraw/zinc/39/41/48/351394148.db2.gz DOZUZCUKDUMHHG-SECBINFHSA-N 0 0 179.263 2.906 50 0 AFAARN CCOc1ccc([C@@H](O)CC)cc1 19736884 351394163 /nfs/dbraw/zinc/39/41/63/351394163.db2.gz BJTFSJALTYYMKU-NSHDSACASA-N 0 0 180.247 2.529 50 0 AFAARN C[C@@H]1CNc2cc(Cl)ccc2O1 19769970 351394206 /nfs/dbraw/zinc/39/42/06/351394206.db2.gz CEDHFNZEZCCEMX-ZCFIWIBFSA-N 0 0 183.638 2.533 50 0 AFAARN CC[C@@H](C)Nc1cccc(OC)c1 19772162 351394343 /nfs/dbraw/zinc/39/43/43/351394343.db2.gz KKZIEMDVGFASBI-SECBINFHSA-N 0 0 179.263 2.906 50 0 AFAARN CCOc1ccc([C@H](O)CC)cc1 19736885 351394538 /nfs/dbraw/zinc/39/45/38/351394538.db2.gz BJTFSJALTYYMKU-LLVKDONJSA-N 0 0 180.247 2.529 50 0 AFAARN CCOc1ccccc1NC(C)C 19772339 351394550 /nfs/dbraw/zinc/39/45/50/351394550.db2.gz BXQGPBFTWDCSTL-UHFFFAOYSA-N 0 0 179.263 2.906 50 0 AFAARN c1ccc(NCC2CC2)cc1 19795711 351395498 /nfs/dbraw/zinc/39/54/98/351395498.db2.gz UYFBSIJFMJLIAZ-UHFFFAOYSA-N 0 0 147.221 2.509 50 0 in-vitro AFAARN c1ccc(N[C@H]2CCSC2)cc1 19879247 351396924 /nfs/dbraw/zinc/39/69/24/351396924.db2.gz GZZHJTKDOXFXBW-JTQLQIEISA-N 0 0 179.288 2.604 50 0 in-vitro AFAARN CCSCc1cccc(N)c1 19869879 351397029 /nfs/dbraw/zinc/39/70/29/351397029.db2.gz ZOAHDURNYFWGSG-UHFFFAOYSA-N 0 0 167.277 2.522 50 0 in-vitro AFAARN CC(C)CNc1cccc(F)c1 19920594 351397690 /nfs/dbraw/zinc/39/76/90/351397690.db2.gz LHBRVAHSAPBNSJ-UHFFFAOYSA-N 0 0 167.227 2.894 50 0 AFAARN CC[C@@H](C)Nc1ccc2c(c1)OCO2 19966359 351398622 /nfs/dbraw/zinc/39/86/22/351398622.db2.gz MIUUMCUZCKSULZ-MRVPVSSYSA-N 0 0 193.246 2.626 50 0 AFAARN C[C@@H]1CCn2c(nc3ccccc32)C1 20028303 351398754 /nfs/dbraw/zinc/39/87/54/351398754.db2.gz XBZNNRROWMTSHW-SECBINFHSA-N 0 0 186.258 2.619 50 0 AFAARN CC(C)CNc1ccc(F)cc1 19942005 351399085 /nfs/dbraw/zinc/39/90/85/351399085.db2.gz UWTNIJUJUKUAEZ-UHFFFAOYSA-N 0 0 167.227 2.894 50 0 in-vitro AFAARN CCOc1ccc(Cl)cc1C(C)=O 20136116 351401781 /nfs/dbraw/zinc/40/17/81/351401781.db2.gz CUJSSHKRAGBRJC-UHFFFAOYSA-N 0 0 198.649 2.941 50 0 in-vitro AFAARN O=Cc1c(Cl)oc2ccccc12 20216418 351402878 /nfs/dbraw/zinc/40/28/78/351402878.db2.gz RHMCNPQUJWYBDR-UHFFFAOYSA-N 0 0 180.590 2.899 50 0 in-vitro AFAARN O=Cc1ccc([C@@H]2CCCCO2)s1 20417685 351403611 /nfs/dbraw/zinc/40/36/11/351403611.db2.gz APFLKYMBWVBWSD-VIFPVBQESA-N 0 0 196.271 2.802 50 0 in-vitro AFAARN CCOc1c(C)cc(C=O)cc1C 20363188 351404104 /nfs/dbraw/zinc/40/41/04/351404104.db2.gz MFIBANLTLFSKKI-UHFFFAOYSA-N 0 0 178.231 2.515 50 0 in-vitro AFAARN O=Cc1ccc(-c2cncs2)cc1 20357635 351404142 /nfs/dbraw/zinc/40/41/42/351404142.db2.gz GDRJJCWOMBAKME-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 AFAARN O=Cc1ccc([C@H]2CCCCO2)s1 20417688 351404971 /nfs/dbraw/zinc/40/49/71/351404971.db2.gz APFLKYMBWVBWSD-SECBINFHSA-N 0 0 196.271 2.802 50 0 in-vitro AFAARN O=Cc1cccc(-c2cccs2)n1 20443231 351405325 /nfs/dbraw/zinc/40/53/25/351405325.db2.gz HZFJKPQZABOKLA-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 in-vitro AFAARN S=c1[nH]ccn1C1CCCC1 20581282 351406234 /nfs/dbraw/zinc/40/62/34/351406234.db2.gz VDALIJNEOCIQEA-UHFFFAOYSA-N 0 0 168.265 2.661 50 0 AFAARN OCc1cccc(-c2ccccc2)c1 21299940 351407528 /nfs/dbraw/zinc/40/75/28/351407528.db2.gz WGUZZTGZDPJWSG-UHFFFAOYSA-N 0 0 184.238 2.846 50 0 in-vitro AFAARN c1ccc(COc2ccncc2)cc1 21982546 351409283 /nfs/dbraw/zinc/40/92/83/351409283.db2.gz WBCDUONHBLSZED-UHFFFAOYSA-N 0 0 185.226 2.661 50 0 AFAARN CC(C)(CO)c1ccc(Cl)cc1 21985860 351410186 /nfs/dbraw/zinc/41/01/86/351410186.db2.gz NJTICDHSNUXDFF-UHFFFAOYSA-N 0 0 184.666 2.610 50 0 in-vitro AFAARN CC(C)C[C@@H]1CCCC[C@H]1O 22017947 351410714 /nfs/dbraw/zinc/41/07/14/351410714.db2.gz IKYSUHQDDSDEHS-VHSXEESVSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)C[C@H]1CCCC[C@H]1O 22017951 351410908 /nfs/dbraw/zinc/41/09/08/351410908.db2.gz IKYSUHQDDSDEHS-NXEZZACHSA-N 0 0 156.269 2.584 50 0 AFAARN CC(C)C[C@H]1CCCC[C@@H]1O 22017943 351411018 /nfs/dbraw/zinc/41/10/18/351411018.db2.gz IKYSUHQDDSDEHS-ZJUUUORDSA-N 0 0 156.269 2.584 50 0 AFAARN O=C1CCc2cc(Cl)ccc2N1 22010321 351411337 /nfs/dbraw/zinc/41/13/37/351411337.db2.gz QKDOVTGWTBEYMG-UHFFFAOYSA-N 0 0 181.622 2.874 50 0 in-vitro AFAARN c1ccc(-c2ccsc2)nc1 22200610 351413190 /nfs/dbraw/zinc/41/31/90/351413190.db2.gz MINKMXOCFYGGKA-UHFFFAOYSA-N 0 0 161.229 2.810 50 0 in-vitro AFAARN S=c1ccc(-c2cccs2)n[nH]1 22200250 351413195 /nfs/dbraw/zinc/41/31/95/351413195.db2.gz IMNXFJICHCBSLK-UHFFFAOYSA-N 0 0 194.284 2.868 50 0 AFAARN O=Cc1cc(-c2ccco2)cs1 22200606 351413267 /nfs/dbraw/zinc/41/32/67/351413267.db2.gz JYZQWAZIYRNWDV-UHFFFAOYSA-N 0 0 178.212 2.821 50 0 AFAARN O=Cc1scnc1-c1ccccc1 22864026 351414536 /nfs/dbraw/zinc/41/45/36/351414536.db2.gz ZCFVPBKIUPRFQR-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 AFAARN O=Cc1cccc(-c2ccsc2)n1 25756932 351418267 /nfs/dbraw/zinc/41/82/67/351418267.db2.gz UPRCKKVQTPHFKG-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 AFAARN O=Cc1cc2c(cn1)[nH]c1ccccc12 26028893 351418328 /nfs/dbraw/zinc/41/83/28/351418328.db2.gz ZDTJJKXTKRTAIU-UHFFFAOYSA-N 0 0 196.209 2.529 50 0 AFAARN c1ccc(CSc2ncc[nH]2)cc1 26017339 351418426 /nfs/dbraw/zinc/41/84/26/351418426.db2.gz NPBMCLWRSOFTTI-UHFFFAOYSA-N 0 0 190.271 2.702 50 0 AFAARN c1ccc2c(c1)[nH]c1cccnc12 28088224 351420630 /nfs/dbraw/zinc/42/06/30/351420630.db2.gz NSBVOLBUJPCPFH-UHFFFAOYSA-N 0 0 168.199 2.716 50 0 AFAARN OCc1cc2cc(F)ccc2s1 29753839 351421853 /nfs/dbraw/zinc/42/18/53/351421853.db2.gz MLMIMHHVDSBESY-UHFFFAOYSA-N 0 0 182.219 2.533 50 0 AFAARN CCOc1ccc2ccc(O)cc2c1 30678590 351422157 /nfs/dbraw/zinc/42/21/57/351422157.db2.gz JUCJMPYFZSOWCE-UHFFFAOYSA-N 0 0 188.226 2.944 50 0 in-vitro AFAARN OCc1cc2cccc(F)c2s1 29753841 351422362 /nfs/dbraw/zinc/42/23/62/351422362.db2.gz AAIDUFYGWMUPHQ-UHFFFAOYSA-N 0 0 182.219 2.533 50 0 AFAARN CCOc1ccc2cc[nH]c2c1 32164541 351426483 /nfs/dbraw/zinc/42/64/83/351426483.db2.gz RPMWEGXHQSEPPH-UHFFFAOYSA-N 0 0 161.204 2.567 50 0 in-vitro AFAARN CC[C@@H](C)Cc1cnc(C)c(C)n1 32166231 351426592 /nfs/dbraw/zinc/42/65/92/351426592.db2.gz QJQUDEDFDDMKGC-MRVPVSSYSA-N 0 0 178.279 2.682 50 0 AFAARN C[C@@H]1CSc2ccccc2C1=O 32174463 351426869 /nfs/dbraw/zinc/42/68/69/351426869.db2.gz XCJJYQRFPYKZAU-SSDOTTSWSA-N 0 0 178.256 2.611 50 0 in-vitro AFAARN OCc1ccc(Cc2ccccc2)cc1 32207250 351427392 /nfs/dbraw/zinc/42/73/92/351427392.db2.gz MHZOFWFRCQRXIH-UHFFFAOYSA-N 0 0 198.265 2.770 50 0 in-vitro AFAARN c1csc(-c2nccs2)c1 32209862 351427660 /nfs/dbraw/zinc/42/76/60/351427660.db2.gz OYTKXVQRRLZCDC-UHFFFAOYSA-N 0 0 167.258 2.872 50 0 AFAARN CC(C)C(=O)c1ccnc(Cl)c1 32179507 351427699 /nfs/dbraw/zinc/42/76/99/351427699.db2.gz WGVKTECOAYHELX-UHFFFAOYSA-N 0 0 183.638 2.574 50 0 AFAARN CC(C)(O)c1cccc(Cl)c1 32192234 351427735 /nfs/dbraw/zinc/42/77/35/351427735.db2.gz HCPZQCJXGLSMEV-UHFFFAOYSA-N 0 0 170.639 2.567 50 0 AFAARN C[C@@H]1N(C)c2ccccc2C1(C)C 32199236 351427872 /nfs/dbraw/zinc/42/78/72/351427872.db2.gz YNMGRZLDRLHRTN-VIFPVBQESA-N 0 0 175.275 2.803 50 0 AFAARN CCSc1cc(C)ccn1 32191875 351427924 /nfs/dbraw/zinc/42/79/24/351427924.db2.gz TYZLDJKRYXLTSQ-UHFFFAOYSA-N 0 0 153.250 2.502 50 0 AFAARN CC(C)C(=O)NCCCC1CCCC1 32764938 351428773 /nfs/dbraw/zinc/42/87/73/351428773.db2.gz BORZNGAKAHXXAP-UHFFFAOYSA-N 0 0 197.322 2.729 50 0 AFAARN O=Cc1c(Cl)ccc(F)c1Cl 32914727 351428861 /nfs/dbraw/zinc/42/88/61/351428861.db2.gz KLSFEXQUIFNMSV-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN CC(C)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 32720192 351429059 /nfs/dbraw/zinc/42/90/59/351429059.db2.gz BETSLGLYFYYDKE-OUAUKWLOSA-N 0 0 197.322 2.583 50 0 AFAARN CC(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 32720196 351429033 /nfs/dbraw/zinc/42/90/33/351429033.db2.gz BETSLGLYFYYDKE-GARJFASQSA-N 0 0 197.322 2.583 50 0 AFAARN OCC1=C(Cl)c2ccccc2CC1 32911388 351429089 /nfs/dbraw/zinc/42/90/89/351429089.db2.gz IFPWUATXSMOUFP-UHFFFAOYSA-N 0 0 194.661 2.575 50 0 AFAARN C[C@@H]1CNc2ccccc2S1 32917608 351429906 /nfs/dbraw/zinc/42/99/06/351429906.db2.gz QZSCUJZRZIIVBM-SSDOTTSWSA-N 0 0 165.261 2.593 50 0 in-vitro AFAARN O=c1ccc2c(Cl)cc[nH]c-2c1 33358945 351430111 /nfs/dbraw/zinc/43/01/11/351430111.db2.gz SQWLNFPPFMFTIC-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN CC(C)C(=O)N[C@@H](C)c1cccs1 32986492 351430141 /nfs/dbraw/zinc/43/01/41/351430141.db2.gz SMQFAZCLXPZFOI-QMMMGPOBSA-N 0 0 197.303 2.581 50 0 AFAARN CC[C@@H](C)NC(=O)c1sccc1C 33018990 351430570 /nfs/dbraw/zinc/43/05/70/351430570.db2.gz MRUVMMYKUZUTFV-MRVPVSSYSA-N 0 0 197.303 2.585 50 0 AFAARN Oc1ccccc1Oc1ccccn1 33506312 351431267 /nfs/dbraw/zinc/43/12/67/351431267.db2.gz XWBHCJMXMDVYLP-UHFFFAOYSA-N 0 0 187.198 2.580 50 0 in-vitro AFAARN Oc1cccc2sc(Cl)nc12 33605975 351431522 /nfs/dbraw/zinc/43/15/22/351431522.db2.gz SVGBAVVCBYGVCS-UHFFFAOYSA-N 0 0 185.635 2.655 50 0 AFAARN CC[C@@H](C)CCOC(=O)C(C)C 33607755 351431607 /nfs/dbraw/zinc/43/16/07/351431607.db2.gz LZNMQJJPLLZBLG-SECBINFHSA-N 0 0 172.268 2.622 50 0 AFAARN O[C@H]1C=C(c2ccccc2)CCC1 33505978 351431651 /nfs/dbraw/zinc/43/16/51/351431651.db2.gz ATRDVZTVELRNIP-GFCCVEGCSA-N 0 0 174.243 2.615 50 0 AFAARN CCSc1ccc(OC)cc1 33835178 351432215 /nfs/dbraw/zinc/43/22/15/351432215.db2.gz JOTUDFBFCFFMNN-UHFFFAOYSA-N 0 0 168.261 2.807 50 0 AFAARN CCSc1ccc(F)cc1 33835177 351432303 /nfs/dbraw/zinc/43/23/03/351432303.db2.gz ZWXGNGNLEAAUST-UHFFFAOYSA-N 0 0 156.225 2.938 50 0 AFAARN c1ccc2c(c1)CCCCCN2 33835295 351432762 /nfs/dbraw/zinc/43/27/62/351432762.db2.gz VTIJFGNTDHLPLT-UHFFFAOYSA-N 0 0 161.248 2.825 50 0 in-vitro AFAARN O=c1ccc2c(ccc3ccoc32)o1 33903696 351434140 /nfs/dbraw/zinc/43/41/40/351434140.db2.gz HMUJHZNYHJMOHR-UHFFFAOYSA-N 0 0 186.166 2.539 50 0 biogenic,in-vitro AFAARN O=Cc1cc(-c2ccncc2)cs1 34115903 351434385 /nfs/dbraw/zinc/43/43/85/351434385.db2.gz VFUDJPXHPDBHJD-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 AFAARN CC[C@@H](C)c1ccc(CO)cc1 34070898 351434970 /nfs/dbraw/zinc/43/49/70/351434970.db2.gz RJRZIUAHNFBHHU-SECBINFHSA-N 0 0 164.248 2.692 50 0 in-vitro AFAARN CC[C@@H](C)CC(=O)c1ccccn1 34079522 351435078 /nfs/dbraw/zinc/43/50/78/351435078.db2.gz WVHFATGEYVXGFN-SECBINFHSA-N 0 0 177.247 2.701 50 0 AFAARN CC[C@@H](C)Oc1ccc(O)cc1 34174375 351435498 /nfs/dbraw/zinc/43/54/98/351435498.db2.gz ODJNFFWBHMBEMA-MRVPVSSYSA-N 0 0 166.220 2.570 50 0 AFAARN Oc1cc(F)c(C(F)(F)F)c(F)c1 34248684 351436524 /nfs/dbraw/zinc/43/65/24/351436524.db2.gz NAOKJLSRDFRVLJ-UHFFFAOYSA-N 0 0 198.090 2.689 50 0 AFAARN c1ccn(C2CCCCC2)c1 34183776 351436902 /nfs/dbraw/zinc/43/69/02/351436902.db2.gz POWPPIRAMRAEHW-UHFFFAOYSA-N 0 0 149.237 2.993 50 0 AFAARN C[C@@H]1CCCC(C)(C)CC1=O 34319750 351438027 /nfs/dbraw/zinc/43/80/27/351438027.db2.gz ZACLMVYBDSHRDN-MRVPVSSYSA-N 0 0 154.253 2.792 50 0 AFAARN Oc1cc2ccccc2nc1Cl 34330195 351438711 /nfs/dbraw/zinc/43/87/11/351438711.db2.gz YXEMPRTUAQVUOI-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN Oc1ccc2nc(Cl)sc2c1 34356383 351438960 /nfs/dbraw/zinc/43/89/60/351438960.db2.gz DCQROWYFLXIWEB-UHFFFAOYSA-N 0 0 185.635 2.655 50 0 in-vitro AFAARN OCCCc1cccc2ccccc12 34349386 351439099 /nfs/dbraw/zinc/43/90/99/351439099.db2.gz LSYAESHKCVOHFC-UHFFFAOYSA-N 0 0 186.254 2.765 50 0 in-vitro AFAARN CC1(C)CCCC(=O)CC1 34342999 351439127 /nfs/dbraw/zinc/43/91/27/351439127.db2.gz BYMMLKKZWRAKQV-UHFFFAOYSA-N 0 0 140.226 2.546 50 0 in-vitro AFAARN O=Cc1ccc2nc(Cl)ccc2c1 34427717 351439531 /nfs/dbraw/zinc/43/95/31/351439531.db2.gz JRXFGSDIVFFZTM-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN CCOC(=O)C1=C[C@@H](C(C)C)CC1 34408355 351439707 /nfs/dbraw/zinc/43/97/07/351439707.db2.gz UNZDJDZBIPINLI-VIFPVBQESA-N 0 0 182.263 2.542 50 0 AFAARN C[C@@H]1Nc2ccccc2C1(C)C 34408164 351439975 /nfs/dbraw/zinc/43/99/75/351439975.db2.gz IVWSGOOPQGMALJ-QMMMGPOBSA-N 0 0 161.248 2.778 50 0 in-vitro AFAARN Cc1cc2[nH]ccc2c(Cl)n1 34448874 351440696 /nfs/dbraw/zinc/44/06/96/351440696.db2.gz NBOKVMPHGHXANL-UHFFFAOYSA-N 0 0 166.611 2.525 50 0 in-vitro AFAARN Cc1ccc2c(c1)NC(=O)CC2(C)C 34448838 351440702 /nfs/dbraw/zinc/44/07/02/351440702.db2.gz MMYQZWWWDAQMDS-UHFFFAOYSA-N 0 0 189.258 2.615 50 0 in-vitro AFAARN CC(C)Oc1ccc(Cl)cn1 34449109 351440754 /nfs/dbraw/zinc/44/07/54/351440754.db2.gz MXTNDHFLRSSEFC-UHFFFAOYSA-N 0 0 171.627 2.522 50 0 in-vitro AFAARN CC(C)Oc1ncccc1Cl 34449107 351440792 /nfs/dbraw/zinc/44/07/92/351440792.db2.gz QFEQVJQATJJYFM-UHFFFAOYSA-N 0 0 171.627 2.522 50 0 AFAARN CC(C)[C@H]1CCCCCC1=O 34454596 351440948 /nfs/dbraw/zinc/44/09/48/351440948.db2.gz NABXJCRMBVOBFI-SECBINFHSA-N 0 0 154.253 2.792 50 0 AFAARN CCOc1cccc2[nH]ccc12 34540748 351442591 /nfs/dbraw/zinc/44/25/91/351442591.db2.gz ADTHBTGXERXZTF-UHFFFAOYSA-N 0 0 161.204 2.567 50 0 AFAARN O=Cc1cncc(-c2ccccc2)c1 34577309 351443393 /nfs/dbraw/zinc/44/33/93/351443393.db2.gz ACFVOZGSDCHVGJ-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 in-vitro AFAARN COC(=O)/C=C/[C@H](C)c1ccccc1 34589758 351443517 /nfs/dbraw/zinc/44/35/17/351443517.db2.gz QLBHXVMASFQECH-DDXVTDLHSA-N 0 0 190.242 2.519 50 0 AFAARN Cc1cc(N)ccc1OCC(C)C 34571135 351443523 /nfs/dbraw/zinc/44/35/23/351443523.db2.gz AXBYOXQXJNHDFK-UHFFFAOYSA-N 0 0 179.263 2.612 50 0 AFAARN O[C@H]1CCC[C@@H]1c1ccc(Cl)cc1 34622462 351444353 /nfs/dbraw/zinc/44/43/53/351444353.db2.gz ARYRPLFQFILOCQ-MNOVXSKESA-N 0 0 196.677 2.968 50 0 AFAARN O[C@@]1(c2ccccc2)C=CCCC1 34618208 351444607 /nfs/dbraw/zinc/44/46/07/351444607.db2.gz KFFCUSDXQXMLDO-LBPRGKRZSA-N 0 0 174.243 2.614 50 0 AFAARN CC(C)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 34863381 351445844 /nfs/dbraw/zinc/44/58/44/351445844.db2.gz BETSLGLYFYYDKE-HBNTYKKESA-N 0 0 197.322 2.583 50 0 AFAARN CC(C)C(=O)c1ccc(F)cc1F 34958949 351446793 /nfs/dbraw/zinc/44/67/93/351446793.db2.gz IGINJKLBTZGQJH-UHFFFAOYSA-N 0 0 184.185 2.804 50 0 in-vitro AFAARN CC(C)C(=O)c1ccc(F)c(F)c1 34958948 351447105 /nfs/dbraw/zinc/44/71/05/351447105.db2.gz UZHSMJBRPOTYRQ-UHFFFAOYSA-N 0 0 184.185 2.804 50 0 AFAARN CC[C@@H](C)Oc1cccc(C)c1N 35283498 351449097 /nfs/dbraw/zinc/44/90/97/351449097.db2.gz FNIGSKWZFOQPLL-SECBINFHSA-N 0 0 179.263 2.755 50 0 AFAARN O=Cc1cc2ccc(Cl)cc2[nH]1 35270845 351449643 /nfs/dbraw/zinc/44/96/43/351449643.db2.gz GSSNKPINGXEIFI-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 AFAARN CCOc1cccc2cc[nH]c12 35635687 351451569 /nfs/dbraw/zinc/45/15/69/351451569.db2.gz UOFKEBQFRTULGS-UHFFFAOYSA-N 0 0 161.204 2.567 50 0 AFAARN CCOc1ccc2ccccc2c1O 36183245 351456065 /nfs/dbraw/zinc/45/60/65/351456065.db2.gz PGARRYOTCVOJQR-UHFFFAOYSA-N 0 0 188.226 2.944 50 0 in-vitro AFAARN O=Cc1ccc2cccccc1-2 36404150 351456771 /nfs/dbraw/zinc/45/67/71/351456771.db2.gz CZRXLQPVJOJLML-UHFFFAOYSA-N 0 0 156.184 2.604 50 0 AFAARN O=Cc1cc(Cl)c(F)c(Cl)c1 36532722 351457532 /nfs/dbraw/zinc/45/75/32/351457532.db2.gz HQMAHFRNJCBIGV-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN CCOc1cccc([C@H](O)CC)c1 36519426 351457537 /nfs/dbraw/zinc/45/75/37/351457537.db2.gz ZYROJNGIRYJYSA-LLVKDONJSA-N 0 0 180.247 2.529 50 0 in-vitro AFAARN CCOc1ccc2cc(N)ccc2c1 36533412 351457646 /nfs/dbraw/zinc/45/76/46/351457646.db2.gz QZQNQRWVSFPEGY-UHFFFAOYSA-N 0 0 187.242 2.821 50 0 AFAARN CCOc1cccc([C@@H](O)CC)c1 36519425 351457660 /nfs/dbraw/zinc/45/76/60/351457660.db2.gz ZYROJNGIRYJYSA-NSHDSACASA-N 0 0 180.247 2.529 50 0 in-vitro AFAARN O=Cc1c(F)cc(F)c(Cl)c1F 36532780 351457681 /nfs/dbraw/zinc/45/76/81/351457681.db2.gz LGBHJSUWGHTAOV-UHFFFAOYSA-N 0 0 194.539 2.570 50 0 AFAARN Oc1ccc(OC2CCCC2)cc1 36896707 351459973 /nfs/dbraw/zinc/45/99/73/351459973.db2.gz UIAXNHPMQPVTAM-UHFFFAOYSA-N 0 0 178.231 2.714 50 0 in-vitro AFAARN c1cnc(NC2CCCCCC2)cn1 36962562 351462634 /nfs/dbraw/zinc/46/26/34/351462634.db2.gz UCXURVIJLSHHRQ-UHFFFAOYSA-N 0 0 191.278 2.611 50 0 AFAARN CC[C@@H](C)Oc1ccc(N)cc1F 37064858 351462816 /nfs/dbraw/zinc/46/28/16/351462816.db2.gz JUYTUDXINSJQTR-SSDOTTSWSA-N 0 0 183.226 2.585 50 0 AFAARN CCOc1ccc(NCC2CC2)cc1 37118248 351463442 /nfs/dbraw/zinc/46/34/42/351463442.db2.gz KHSOYLGMVOBGKD-UHFFFAOYSA-N 0 0 191.274 2.907 50 0 AFAARN OCc1ccccc1NC1CCCC1 37133657 351463587 /nfs/dbraw/zinc/46/35/87/351463587.db2.gz CNANPOWIWDGFIN-UHFFFAOYSA-N 0 0 191.274 2.533 50 0 AFAARN C[C@@](O)(C1CCCCC1)C1CC1 37380400 351467023 /nfs/dbraw/zinc/46/70/23/351467023.db2.gz AHTJNZRDJMUWKA-LLVKDONJSA-N 0 0 168.280 2.728 50 0 in-vitro AFAARN OC1CC(c2cccc(Cl)c2)C1 37461725 351467818 /nfs/dbraw/zinc/46/78/18/351467818.db2.gz XRENHEYMBXIJNW-UHFFFAOYSA-N 0 0 182.650 2.578 50 0 in-vitro AFAARN CCSc1cccc(F)c1N 37420676 351467979 /nfs/dbraw/zinc/46/79/79/351467979.db2.gz ZYHIHXMNWSKLLP-UHFFFAOYSA-N 0 0 171.240 2.520 50 0 in-vitro AFAARN c1ccc2[nH]c(C3CCC3)nc2c1 37389808 351468015 /nfs/dbraw/zinc/46/80/15/351468015.db2.gz ANLLPTFGRAIIOZ-UHFFFAOYSA-N 0 0 172.231 2.830 50 0 AFAARN CC(C)CNc1nc2ccccc2[nH]1 37493966 351470173 /nfs/dbraw/zinc/47/01/73/351470173.db2.gz QXYLIPJTTZDUGN-UHFFFAOYSA-N 0 0 189.262 2.631 50 0 AFAARN Oc1ccc(Oc2nccs2)cc1 37674445 351470685 /nfs/dbraw/zinc/47/06/85/351470685.db2.gz GFCXHVRYLGJATR-UHFFFAOYSA-N 0 0 193.227 2.641 50 0 in-vitro AFAARN O=Cc1cc2c(Cl)cccc2[nH]1 37632883 351470927 /nfs/dbraw/zinc/47/09/27/351470927.db2.gz XAHAQYQBESAJGT-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 in-vitro AFAARN CC[C@@H](C)Oc1ccc(N)cc1C 37715596 351472749 /nfs/dbraw/zinc/47/27/49/351472749.db2.gz CHOTWILILQVKLU-SECBINFHSA-N 0 0 179.263 2.755 50 0 AFAARN CC[C@@H](C)Oc1ccc(F)cc1N 37715654 351473140 /nfs/dbraw/zinc/47/31/40/351473140.db2.gz SUSLDRZBJFOFBF-SSDOTTSWSA-N 0 0 183.226 2.585 50 0 AFAARN CC(C)CNc1cccc2n[nH]cc12 37783838 351473707 /nfs/dbraw/zinc/47/37/07/351473707.db2.gz IJDRCDYEOXUHTM-UHFFFAOYSA-N 0 0 189.262 2.631 50 0 AFAARN CCOc1cccc(NC(C)C)c1 37780165 351474118 /nfs/dbraw/zinc/47/41/18/351474118.db2.gz IMUXDZQDGCVLRJ-UHFFFAOYSA-N 0 0 179.263 2.906 50 0 AFAARN c1ccc(NCC2CCC2)cc1 37927648 351476598 /nfs/dbraw/zinc/47/65/98/351476598.db2.gz NKLFLMIOOKWFHK-UHFFFAOYSA-N 0 0 161.248 2.899 50 0 in-vitro AFAARN O=Cc1csc(-c2ccsc2)n1 37974045 351476947 /nfs/dbraw/zinc/47/69/47/351476947.db2.gz QXHCPMXMQIOHLG-UHFFFAOYSA-N 0 0 195.268 2.684 50 0 in-vitro AFAARN O=Cc1csc(-c2cccs2)n1 37974034 351477076 /nfs/dbraw/zinc/47/70/76/351477076.db2.gz JBPRGDHUZOZOIF-UHFFFAOYSA-N 0 0 195.268 2.684 50 0 in-vitro AFAARN C[C@@H](O)CCSc1ccccc1 38292821 351479840 /nfs/dbraw/zinc/47/98/40/351479840.db2.gz MUTZHABONRINHZ-SECBINFHSA-N 0 0 182.288 2.550 50 0 AFAARN c1scc2c1SCCS2 38234396 351480080 /nfs/dbraw/zinc/48/00/80/351480080.db2.gz HPGNGICCHXRMIP-UHFFFAOYSA-N 0 0 174.315 2.946 50 0 AFAARN CCSc1cc(F)ccc1N 38312340 351480315 /nfs/dbraw/zinc/48/03/15/351480315.db2.gz KUGVIHPTVZRLHZ-UHFFFAOYSA-N 0 0 171.240 2.520 50 0 AFAARN CC(C)CCC(=O)c1ccccn1 38234481 351480328 /nfs/dbraw/zinc/48/03/28/351480328.db2.gz NMGCJJJARKYTJK-UHFFFAOYSA-N 0 0 177.247 2.701 50 0 AFAARN C[C@@H]1C[C@@H]1Nc1ccccc1 38250984 351480354 /nfs/dbraw/zinc/48/03/54/351480354.db2.gz MIKDMZYQUWDYKN-SCZZXKLOSA-N 0 0 147.221 2.507 50 0 in-vitro AFAARN c1coc(-c2onc3c2CCCC3)c1 38220776 351480372 /nfs/dbraw/zinc/48/03/72/351480372.db2.gz MFJDMGBAMJLOAV-UHFFFAOYSA-N 0 0 189.214 2.813 50 0 AFAARN CC(C)C[C@H]1CCCC(=O)C1 38234023 351480476 /nfs/dbraw/zinc/48/04/76/351480476.db2.gz ZBEUNEVJSXYGNI-SECBINFHSA-N 0 0 154.253 2.792 50 0 AFAARN c1ccc(COc2ccsn2)cc1 38338859 351481013 /nfs/dbraw/zinc/48/10/13/351481013.db2.gz AIQQNUUPCJHSNJ-UHFFFAOYSA-N 0 0 191.255 2.722 50 0 in-vitro AFAARN CC(C)CC(=O)c1ccc(Cl)nc1 38325248 351481146 /nfs/dbraw/zinc/48/11/46/351481146.db2.gz POWLWWZQIRBBMB-UHFFFAOYSA-N 0 0 197.665 2.964 50 0 AFAARN CC[C@@H](C)c1cccc(C=O)c1O 38457977 351481328 /nfs/dbraw/zinc/48/13/28/351481328.db2.gz HQVNCBQLJJGAOO-MRVPVSSYSA-N 0 0 178.231 2.718 50 0 AFAARN CCOc1c(F)cc(O)cc1Cl 38529980 351481968 /nfs/dbraw/zinc/48/19/68/351481968.db2.gz SBGFBMVWWJYFAI-UHFFFAOYSA-N 0 0 190.601 2.583 50 0 AFAARN C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 38812407 351483442 /nfs/dbraw/zinc/48/34/42/351483442.db2.gz PKLWMIBESIUEIV-SECBINFHSA-N 0 0 199.294 2.653 50 0 in-vitro AFAARN O=Cc1cc(-c2ccccc2)ccn1 38890839 351484151 /nfs/dbraw/zinc/48/41/51/351484151.db2.gz AAUMFILRCKHZQP-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 AFAARN C[C@@H]1CSc2ccccc2N1 39017440 351485261 /nfs/dbraw/zinc/48/52/61/351485261.db2.gz OFUZAVQYAIEYET-SSDOTTSWSA-N 0 0 165.261 2.593 50 0 in-vitro AFAARN c1ccc2c(-c3ccncc3)n[nH]c2c1 39132370 351494859 /nfs/dbraw/zinc/49/48/59/351494859.db2.gz MSRXUUDVRNWSTN-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vivo AFAARN O=Cc1cccc(-c2ccccc2)c1O 39185664 351497119 /nfs/dbraw/zinc/49/71/19/351497119.db2.gz IKYDTCFKUJZPPO-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 AFAARN OC[C@@H]1CCCC[C@@H]1c1ccccc1 39218481 351497690 /nfs/dbraw/zinc/49/76/90/351497690.db2.gz MJXMWXWVIXLIGK-QWHCGFSZSA-N 0 0 190.286 2.953 50 0 AFAARN C[C@@H]1c2ccc(O)cc2OC1(C)C 39207266 351497874 /nfs/dbraw/zinc/49/78/74/351497874.db2.gz YWFHYFLFJRJJDF-SSDOTTSWSA-N 0 0 178.231 2.667 50 0 in-vitro AFAARN CCOc1cc2ccccc2[nH]1 39201498 351498063 /nfs/dbraw/zinc/49/80/63/351498063.db2.gz LKEJIEFLJHCIAK-UHFFFAOYSA-N 0 0 161.204 2.567 50 0 in-vitro AFAARN c1ccc(OCc2cccnc2)cc1 39234560 351498628 /nfs/dbraw/zinc/49/86/28/351498628.db2.gz QWAMJXOIACKDRQ-UHFFFAOYSA-N 0 0 185.226 2.661 50 0 AFAARN c1ccc2c(c1)nc1n2CCCCC1 39223776 351498646 /nfs/dbraw/zinc/49/86/46/351498646.db2.gz DCTNNCRXHJPSCP-UHFFFAOYSA-N 0 0 186.258 2.763 50 0 in-vitro AFAARN C[C@@H]1C(=O)CC[C@H]1c1ccccc1 39248821 351498751 /nfs/dbraw/zinc/49/87/51/351498751.db2.gz UXTDNGANGCBAHL-GXSJLCMTSA-N 0 0 174.243 2.769 50 0 biogenic AFAARN CC(C)C[C@@H]1CCCC(=O)C1 39242334 351498925 /nfs/dbraw/zinc/49/89/25/351498925.db2.gz ZBEUNEVJSXYGNI-VIFPVBQESA-N 0 0 154.253 2.792 50 0 AFAARN O[C@@]1(C2CC2)/C=C\C=C/CCCC1 39278031 351499709 /nfs/dbraw/zinc/49/97/09/351499709.db2.gz WNRIFQNRFVZSPN-MNZYYFFRSA-N 0 0 178.275 2.814 50 0 AFAARN C[C@@H]1CC[C@@H]2[C@H]1C(=O)CC2(C)C 39259893 351499725 /nfs/dbraw/zinc/49/97/25/351499725.db2.gz DPIJOIKBXRGPTR-MRTMQBJTSA-N 0 0 166.264 2.648 50 0 AFAARN C[C@@H]1Cc2ccc(Cl)cc2C1=O 39273835 351500054 /nfs/dbraw/zinc/50/00/54/351500054.db2.gz GVWWIBFTRLTHMY-ZCFIWIBFSA-N 0 0 180.634 2.715 50 0 AFAARN O[C@]1(C2CC2)/C=C\C=C/CCCC1 39278032 351500216 /nfs/dbraw/zinc/50/02/16/351500216.db2.gz WNRIFQNRFVZSPN-ADHBLJSYSA-N 0 0 178.275 2.814 50 0 AFAARN OCc1ccc(Cl)c2ccccc12 39278609 351500267 /nfs/dbraw/zinc/50/02/67/351500267.db2.gz YJGYJNTZRNCUIG-UHFFFAOYSA-N 0 0 192.645 2.986 50 0 in-vitro AFAARN CCSc1cccc(O)c1 39335831 351500801 /nfs/dbraw/zinc/50/08/01/351500801.db2.gz SUAVQUACSSRUTG-UHFFFAOYSA-N 0 0 154.234 2.504 50 0 AFAARN CCSc1ccccc1OC 39311197 351500900 /nfs/dbraw/zinc/50/09/00/351500900.db2.gz JKACBGBHMSTRGB-UHFFFAOYSA-N 0 0 168.261 2.807 50 0 AFAARN CCSc1cccc(C=O)c1 39390998 351501929 /nfs/dbraw/zinc/50/19/29/351501929.db2.gz LDHDZAYFYCZTCL-UHFFFAOYSA-N 0 0 166.245 2.611 50 0 in-vitro AFAARN CCSc1ccccc1C=O 39390997 351502039 /nfs/dbraw/zinc/50/20/39/351502039.db2.gz OTPHHWXZMVMABO-UHFFFAOYSA-N 0 0 166.245 2.611 50 0 AFAARN CC(C)C(=O)c1ccccc1F 39426524 351503142 /nfs/dbraw/zinc/50/31/42/351503142.db2.gz CFPCPJUPRZFPPA-UHFFFAOYSA-N 0 0 166.195 2.664 50 0 AFAARN CCOc1ccc(SC)cc1 39434861 351503168 /nfs/dbraw/zinc/50/31/68/351503168.db2.gz ATNWTYVWEKJQTK-UHFFFAOYSA-N 0 0 168.261 2.807 50 0 AFAARN O=Cc1cc(-c2ccccc2)co1 39947113 351504614 /nfs/dbraw/zinc/50/46/14/351504614.db2.gz VSADUYUTKZHMIM-UHFFFAOYSA-N 0 0 172.183 2.759 50 0 in-vitro AFAARN OC1(c2cccs2)CCCCC1 40237404 351505475 /nfs/dbraw/zinc/50/54/75/351505475.db2.gz RPBUDBGKNSGNCN-UHFFFAOYSA-N 0 0 182.288 2.900 50 0 AFAARN c1ccc(NCc2cscn2)cc1 40420045 351506691 /nfs/dbraw/zinc/50/66/91/351506691.db2.gz YXLBIUBHGBPFPC-UHFFFAOYSA-N 0 0 190.271 2.755 50 0 in-vitro AFAARN Fc1c(Cl)ccnc1Cl 40456459 351507870 /nfs/dbraw/zinc/50/78/70/351507870.db2.gz YYLNWRWYEJBBQX-UHFFFAOYSA-N 0 0 165.982 2.528 50 0 in-vitro AFAARN O=Cc1cccc2[nH]cc(Cl)c12 40538173 351508167 /nfs/dbraw/zinc/50/81/67/351508167.db2.gz YNUGQROAODSSTJ-UHFFFAOYSA-N 0 0 179.606 2.634 50 0 in-vitro AFAARN CC(C)CCNc1cccc(F)n1 40711910 351509041 /nfs/dbraw/zinc/50/90/41/351509041.db2.gz CUXWKJALCRVOFY-UHFFFAOYSA-N 0 0 182.242 2.679 50 0 AFAARN O=Cc1ccc(SC(F)F)cc1 40544418 351509192 /nfs/dbraw/zinc/50/91/92/351509192.db2.gz HCOPITURTVPVKB-UHFFFAOYSA-N 0 0 188.198 2.814 50 0 in-vitro AFAARN O=Cc1c(F)cc(Cl)cc1Cl 40571341 351509352 /nfs/dbraw/zinc/50/93/52/351509352.db2.gz KDTLZLPZFUJFRU-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN Oc1ccc(-c2ccccc2)c(O)c1 40828641 351511724 /nfs/dbraw/zinc/51/17/24/351511724.db2.gz LYXCJGJSIWFKHZ-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 in-vitro AFAARN c1cnn(C2CCCCCC2)c1 40928720 351512981 /nfs/dbraw/zinc/51/29/81/351512981.db2.gz DBMOSJYCLCNUFZ-UHFFFAOYSA-N 0 0 164.252 2.778 50 0 in-vitro AFAARN O=Cc1cnc(-c2cccs2)s1 40996402 351513518 /nfs/dbraw/zinc/51/35/18/351513518.db2.gz OGLRIDOHTCKNEF-UHFFFAOYSA-N 0 0 195.268 2.684 50 0 in-vitro AFAARN Nc1cc(-c2ccco2)ccc1F 41048853 351514054 /nfs/dbraw/zinc/51/40/54/351514054.db2.gz VHSWCGZYIBRVDT-UHFFFAOYSA-N 0 0 177.178 2.668 50 0 in-vitro AFAARN CC(C)C(=O)c1cc(Cl)ccc1O 41209539 351518673 /nfs/dbraw/zinc/51/86/73/351518673.db2.gz VAACEAMVUSTYDX-UHFFFAOYSA-N 0 0 198.649 2.884 50 0 AFAARN CC(C)CC(=O)c1cc(F)ccc1O 41207253 351518959 /nfs/dbraw/zinc/51/89/59/351518959.db2.gz SZGOAQSDACCBIH-UHFFFAOYSA-N 0 0 196.221 2.760 50 0 AFAARN CC(C)CNc1cccc(Cl)n1 42783884 351525367 /nfs/dbraw/zinc/52/53/67/351525367.db2.gz RXXNKHYQCFKFBU-UHFFFAOYSA-N 0 0 184.670 2.803 50 0 AFAARN CCOc1c(C)cc(C)cc1C=O 42784110 351525597 /nfs/dbraw/zinc/52/55/97/351525597.db2.gz OLWQLMANKDYNFD-UHFFFAOYSA-N 0 0 178.231 2.515 50 0 AFAARN CC(C)CC(=O)c1ccnc(Cl)c1 43210633 351526457 /nfs/dbraw/zinc/52/64/57/351526457.db2.gz KBVKPIDUPAXUQD-UHFFFAOYSA-N 0 0 197.665 2.964 50 0 AFAARN C[C@@](O)(C1CCCCC1)C(F)(F)F 43367986 351527437 /nfs/dbraw/zinc/52/74/37/351527437.db2.gz UEJCTEPGOAHZNT-MRVPVSSYSA-N 0 0 196.212 2.880 50 0 in-vitro AFAARN CC(=O)OCC1=C(C)[C@H](C(C)C)CC1 43763006 351534537 /nfs/dbraw/zinc/53/45/37/351534537.db2.gz VRJMSJMNEVZIFW-LBPRGKRZSA-N 0 0 196.290 2.932 50 0 AFAARN O[C@H]1C=C[C@]23C=CC=C[C@]12CCCC3 43762211 351534556 /nfs/dbraw/zinc/53/45/56/351534556.db2.gz MBHPMBWAFUVWFM-XQQFMLRXSA-N 0 0 188.270 2.590 50 0 AFAARN O=Cc1cc2cccnc2cc1Cl 43808017 351534696 /nfs/dbraw/zinc/53/46/96/351534696.db2.gz KVNMUUZCAQMJLW-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN c1ccc2ncc(-c3ncc[nH]3)cc2c1 44068806 351534878 /nfs/dbraw/zinc/53/48/78/351534878.db2.gz QEEBMNQIWWWIGD-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN O[C@@H]1C=C[C@@]23C=CC=C[C@@]12CCCC3 43762216 351534897 /nfs/dbraw/zinc/53/48/97/351534897.db2.gz MBHPMBWAFUVWFM-FRRDWIJNSA-N 0 0 188.270 2.590 50 0 AFAARN c1ccc2nc3c(nc2c1)CCCCC3 44123225 351535633 /nfs/dbraw/zinc/53/56/33/351535633.db2.gz DRGGRKCCQQDHNB-UHFFFAOYSA-N 0 0 198.269 2.899 50 0 AFAARN CC[C@@H](C)C[C@@H](CC)OC(C)=O 44075687 351535722 /nfs/dbraw/zinc/53/57/22/351535722.db2.gz KCEXFYWUSJAMSL-PSASIEDQSA-N 0 0 172.268 2.764 50 0 in-vitro AFAARN CCO[C@@]1(C)CCc2ccccc2O1 44124876 351535783 /nfs/dbraw/zinc/53/57/83/351535783.db2.gz KUIRKYCPFRKRMN-GFCCVEGCSA-N 0 0 192.258 2.764 50 0 AFAARN OCc1cc(Cl)sc1Cl 44198821 351536532 /nfs/dbraw/zinc/53/65/32/351536532.db2.gz WNXPLXBJUGEXTG-UHFFFAOYSA-N 0 0 183.059 2.547 50 0 in-vitro AFAARN Oc1ccc2nc(Cl)ccc2c1 44185148 351536700 /nfs/dbraw/zinc/53/67/00/351536700.db2.gz XANCOYIVTNZKOE-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN CC(C)CCOc1ccc(N)c(F)c1 44421974 351538296 /nfs/dbraw/zinc/53/82/96/351538296.db2.gz JWYJQVHBTMDLNV-UHFFFAOYSA-N 0 0 197.253 2.833 50 0 AFAARN c1ccc(OCc2ccoc2)cc1 45028081 351542125 /nfs/dbraw/zinc/54/21/25/351542125.db2.gz GVUCZTGWMOSLET-UHFFFAOYSA-N 0 0 174.199 2.859 50 0 AFAARN O[C@@H]1CC[C@@]23C=C[C@@]2(CCCC3)C1 45027848 351542217 /nfs/dbraw/zinc/54/22/17/351542217.db2.gz QFYIUKGKAKXHIP-WOPDTQHZSA-N 0 0 178.275 2.648 50 0 AFAARN O[C@@H]1C=CC23C=CC=CC2(C=CC=C3)C1 45071587 351542236 /nfs/dbraw/zinc/54/22/36/351542236.db2.gz BSRJVSITILMYOS-IYXRBSQSSA-N 0 0 198.265 2.532 50 0 AFAARN O=C1/C=C\CCCCCCC1 45072124 351542469 /nfs/dbraw/zinc/54/24/69/351542469.db2.gz ZJVWSGLEWZZJFQ-VURMDHGXSA-N 0 0 152.237 2.856 50 0 AFAARN Oc1cccc2nc(Cl)sc12 45237004 351543051 /nfs/dbraw/zinc/54/30/51/351543051.db2.gz WNYYLFBWDIBLGA-UHFFFAOYSA-N 0 0 185.635 2.655 50 0 in-vitro AFAARN CC[C@@H](C)n1cc(Cl)cn1 47474209 351544453 /nfs/dbraw/zinc/54/44/53/351544453.db2.gz YRQSBDOWXVRSIK-ZCFIWIBFSA-N 0 0 158.632 2.508 50 0 AFAARN O=Cc1cccnc1-c1ccccc1 47212112 351544907 /nfs/dbraw/zinc/54/49/07/351544907.db2.gz CCITWDQDNVHLSN-UHFFFAOYSA-N 0 0 183.210 2.561 50 0 AFAARN Oc1ccc(-c2ccccc2F)nc1 47204624 351544926 /nfs/dbraw/zinc/54/49/26/351544926.db2.gz KDPOGXMMTHAGIX-UHFFFAOYSA-N 0 0 189.189 2.593 50 0 in-vitro AFAARN Oc1cc2cc[nH]c2cc1Cl 45820066 351544969 /nfs/dbraw/zinc/54/49/69/351544969.db2.gz ZSLWUFKUPMDLQT-UHFFFAOYSA-N 0 0 167.595 2.527 50 0 AFAARN CC[C@@H](C)n1cc(Cl)c(C)n1 47474203 351545044 /nfs/dbraw/zinc/54/50/44/351545044.db2.gz ZPDISLLVWJCCPD-ZCFIWIBFSA-N 0 0 172.659 2.816 50 0 AFAARN Cc1cccc(F)c1Cl 49588098 351547223 /nfs/dbraw/zinc/54/72/23/351547223.db2.gz YSCFYJSLWLBAND-UHFFFAOYSA-N 0 0 144.576 2.788 50 0 in-vitro AFAARN c1ccc([C@H]2CCCO2)cc1 49804533 351549866 /nfs/dbraw/zinc/54/98/66/351549866.db2.gz TZYYJCQVZHDEMI-SNVBAGLBSA-N 0 0 148.205 2.538 50 0 in-vitro AFAARN C[C@@H]1C[C@@H]1c1ccccc1 49984552 351550056 /nfs/dbraw/zinc/55/00/56/351550056.db2.gz OXZUHSZKOFUBFW-SCZZXKLOSA-N 0 0 132.206 2.810 50 0 in-vitro AFAARN CC(C)CC(=O)c1cccc(O)c1 49805429 351550400 /nfs/dbraw/zinc/55/04/00/351550400.db2.gz DDWZSCDKXYUCMN-UHFFFAOYSA-N 0 0 178.231 2.621 50 0 AFAARN C[C@@H]1C[C@H]1c1ccccc1 49984554 351550833 /nfs/dbraw/zinc/55/08/33/351550833.db2.gz OXZUHSZKOFUBFW-PSASIEDQSA-N 0 0 132.206 2.810 50 0 in-vitro AFAARN Oc1ccccc1SC(F)F 50046776 351552132 /nfs/dbraw/zinc/55/21/32/351552132.db2.gz HSVFGFUYGCSEFY-UHFFFAOYSA-N 0 0 176.187 2.707 50 0 in-vitro AFAARN CC(C)COc1cc(Cl)ccc1N 51608945 351557536 /nfs/dbraw/zinc/55/75/36/351557536.db2.gz RPHIEYMGOJJTMM-UHFFFAOYSA-N 0 0 199.681 2.957 50 0 AFAARN c1ccc2[nH]c(NC3CCC3)nc2c1 52211565 351563562 /nfs/dbraw/zinc/56/35/62/351563562.db2.gz MGTDDHUMVRBBNN-UHFFFAOYSA-N 0 0 187.246 2.527 50 0 AFAARN O=Cc1cc2cc(F)ccc2s1 52507909 351567637 /nfs/dbraw/zinc/56/76/37/351567637.db2.gz GNZOCQQFVGXLLK-UHFFFAOYSA-N 0 0 180.203 2.853 50 0 AFAARN CCSc1cc(Cl)nc(C)n1 52837671 351568729 /nfs/dbraw/zinc/56/87/29/351568729.db2.gz CGSDERULKOZESD-UHFFFAOYSA-N 0 0 188.683 2.550 50 0 AFAARN O[C@@H]1CCCC[C@@H]1c1ccc(F)cc1 53751453 351569546 /nfs/dbraw/zinc/56/95/46/351569546.db2.gz WOONSTDBFNVLTK-VXGBXAGGSA-N 0 0 194.249 2.844 50 0 in-vitro AFAARN O[C@H]1CCC[C@H]1c1cccc(Cl)c1 53751867 351569555 /nfs/dbraw/zinc/56/95/55/351569555.db2.gz XBJWMSMUZCFGKY-QWRGUYRKSA-N 0 0 196.677 2.968 50 0 in-vitro AFAARN O[C@H]1CCCC[C@H]1c1ccc(F)cc1 53751448 351569873 /nfs/dbraw/zinc/56/98/73/351569873.db2.gz WOONSTDBFNVLTK-RYUDHWBXSA-N 0 0 194.249 2.844 50 0 in-vitro AFAARN O[C@@H]1CCC[C@H]1CCc1ccccc1 53751782 351569563 /nfs/dbraw/zinc/56/95/63/351569563.db2.gz TVRAPNCDYRTYRL-QWHCGFSZSA-N 0 0 190.286 2.780 50 0 AFAARN O[C@H]1CCC[C@H]1c1ccccc1Cl 53751823 351569632 /nfs/dbraw/zinc/56/96/32/351569632.db2.gz HSRWXLKBFCBATF-ONGXEEELSA-N 0 0 196.677 2.968 50 0 AFAARN O[C@@H]1CCC[C@H]1c1ccccc1Cl 53751830 351569815 /nfs/dbraw/zinc/56/98/15/351569815.db2.gz HSRWXLKBFCBATF-GXSJLCMTSA-N 0 0 196.677 2.968 50 0 AFAARN O[C@@H]1CCC[C@H]1c1cccc(Cl)c1 53751872 351569877 /nfs/dbraw/zinc/56/98/77/351569877.db2.gz XBJWMSMUZCFGKY-WDEREUQCSA-N 0 0 196.677 2.968 50 0 in-vitro AFAARN O[C@@H]1CCC[C@H]1c1ccc(Cl)cc1 53751748 351569917 /nfs/dbraw/zinc/56/99/17/351569917.db2.gz ARYRPLFQFILOCQ-WDEREUQCSA-N 0 0 196.677 2.968 50 0 AFAARN O[C@H]1CCC[C@@H]1c1cccc(Cl)c1 53751868 351569997 /nfs/dbraw/zinc/56/99/97/351569997.db2.gz XBJWMSMUZCFGKY-MNOVXSKESA-N 0 0 196.677 2.968 50 0 in-vitro AFAARN O[C@H]1CCCC[C@@H]1c1ccc(F)cc1 53751450 351570087 /nfs/dbraw/zinc/57/00/87/351570087.db2.gz WOONSTDBFNVLTK-NEPJUHHUSA-N 0 0 194.249 2.844 50 0 in-vitro AFAARN O[C@H]1CCC[C@H]1c1ccc(Cl)cc1 53751746 351570099 /nfs/dbraw/zinc/57/00/99/351570099.db2.gz ARYRPLFQFILOCQ-QWRGUYRKSA-N 0 0 196.677 2.968 50 0 AFAARN O[C@@H]1CCCC[C@H]1c1ccc(F)cc1 53751451 351570114 /nfs/dbraw/zinc/57/01/14/351570114.db2.gz WOONSTDBFNVLTK-NWDGAFQWSA-N 0 0 194.249 2.844 50 0 in-vitro AFAARN O[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1 53751750 351570184 /nfs/dbraw/zinc/57/01/84/351570184.db2.gz ARYRPLFQFILOCQ-GHMZBOCLSA-N 0 0 196.677 2.968 50 0 AFAARN O[C@H]1CCC[C@@H]1c1ccccc1Cl 53751826 351570312 /nfs/dbraw/zinc/57/03/12/351570312.db2.gz HSRWXLKBFCBATF-KOLCDFICSA-N 0 0 196.677 2.968 50 0 AFAARN CC[C@@H](C)c1csc(NC)n1 57218625 351577525 /nfs/dbraw/zinc/57/75/25/351577525.db2.gz ALTAXXCEOOIOEX-ZCFIWIBFSA-N 0 0 170.281 2.698 50 0 in-vitro AFAARN Oc1ccc(-c2cscn2)cc1 57219238 351578451 /nfs/dbraw/zinc/57/84/51/351578451.db2.gz ZDXNEAWEPCZBQO-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 in-vitro AFAARN c1ccc(N2CCc3ccccc32)nc1 57352273 351578510 /nfs/dbraw/zinc/57/85/10/351578510.db2.gz WOXYXROMNIVPBC-UHFFFAOYSA-N 0 0 196.253 2.776 50 0 AFAARN Oc1ccc2ncccc2c1Cl 57348160 351578747 /nfs/dbraw/zinc/57/87/47/351578747.db2.gz UEKMSHRIEDVXED-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN Oc1cccc(-c2cscn2)c1 57219240 351578752 /nfs/dbraw/zinc/57/87/52/351578752.db2.gz FSDVYBGJPOICOE-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 AFAARN CC(C)CSc1nnc(C(C)C)[nH]1 58023163 351579679 /nfs/dbraw/zinc/57/96/79/351579679.db2.gz JDUMINRRJXNJPX-UHFFFAOYSA-N 0 0 199.323 2.676 50 0 AFAARN c1ccc2c(c1)Oc1ccncc1O2 60275842 351582199 /nfs/dbraw/zinc/58/21/99/351582199.db2.gz NIYICUATNXPHIQ-UHFFFAOYSA-N 0 0 185.182 2.980 50 0 AFAARN C[C@@H]1C=C[C@@H]2[C@H](C1)C2(C)C 60272350 351582338 /nfs/dbraw/zinc/58/23/38/351582338.db2.gz LGNSZMLHOYDATP-HLTSFMKQSA-N 0 0 136.238 2.855 50 0 in-man AFAARN OCc1nc(C2CCCCC2)cs1 61802253 351583924 /nfs/dbraw/zinc/58/39/24/351583924.db2.gz XMQZBUQWPJCUCI-UHFFFAOYSA-N 0 0 197.303 2.683 50 0 in-vitro AFAARN CCSc1ncnc2ccsc12 65536746 351591647 /nfs/dbraw/zinc/59/16/47/351591647.db2.gz YHPQHOOHLKJTSX-UHFFFAOYSA-N 0 0 196.300 2.803 50 0 AFAARN CCOc1ccc2cccc(C)c2n1 65337493 351591774 /nfs/dbraw/zinc/59/17/74/351591774.db2.gz ATBOAPKGWCCESM-UHFFFAOYSA-N 0 0 187.242 2.942 50 0 in-vitro AFAARN CC[C@@H](C)CC(F)(F)F 64370143 351592121 /nfs/dbraw/zinc/59/21/21/351592121.db2.gz BJLHXROPECKRHX-RXMQYKEDSA-N 0 0 140.148 2.985 50 0 in-vitro AFAARN Oc1cc(F)cc(-c2ccco2)c1 65340675 351592222 /nfs/dbraw/zinc/59/22/22/351592222.db2.gz JIDOHQUFVYZIQR-UHFFFAOYSA-N 0 0 178.162 2.791 50 0 in-vitro AFAARN C[C@@H]1CCCC(F)(F)C1 66324179 351592853 /nfs/dbraw/zinc/59/28/53/351592853.db2.gz ZGCJYCWVWYQKEE-ZCFIWIBFSA-N 0 0 134.169 2.832 50 0 AFAARN C[C@@H]1CCCCC1(F)F 66324278 351593105 /nfs/dbraw/zinc/59/31/05/351593105.db2.gz CDGCGIDIKQPXSQ-ZCFIWIBFSA-N 0 0 134.169 2.832 50 0 AFAARN C[C@@H]1CC(=O)c2ccsc2S1 66345352 351593210 /nfs/dbraw/zinc/59/32/10/351593210.db2.gz FLJFMDYYNMNASJ-RXMQYKEDSA-N 0 0 184.285 2.815 50 0 AFAARN Oc1ccc2ccnc(Cl)c2c1 67172263 351594720 /nfs/dbraw/zinc/59/47/20/351594720.db2.gz QUMSWNGLUWDWIS-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN c1cncc(-c2cnc3[nH]ccc3c2)c1 66354440 351594738 /nfs/dbraw/zinc/59/47/38/351594738.db2.gz JGBIBMXDDURRQW-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN O=Cc1cc2sccc2nc1Cl 68590704 351595282 /nfs/dbraw/zinc/59/52/82/351595282.db2.gz GDIOFTQASMYKFB-UHFFFAOYSA-N 0 0 197.646 2.762 50 0 in-vitro AFAARN O=Cc1c(Cl)ccc2cccnc12 68590168 351595297 /nfs/dbraw/zinc/59/52/97/351595297.db2.gz PAZMEPNMRCLGKV-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN CCSc1ccccc1NC(C)=O 70224085 351603021 /nfs/dbraw/zinc/60/30/21/351603021.db2.gz FZSHCKNQMLNSAJ-UHFFFAOYSA-N 0 0 195.287 2.757 50 0 AFAARN C[C@@H]1C[C@@H](C)c2ccccc2N1 70651398 351605563 /nfs/dbraw/zinc/60/55/63/351605563.db2.gz XBRNQOFIQPGJDQ-RKDXNWHRSA-N 0 0 161.248 2.994 50 0 AFAARN OCCCCc1cccc(Cl)c1 70770056 351607140 /nfs/dbraw/zinc/60/71/40/351607140.db2.gz YBUZVYGUBQXUBI-UHFFFAOYSA-N 0 0 184.666 2.655 50 0 AFAARN CCOc1cc(Cl)nc(Cl)c1 71254816 351609893 /nfs/dbraw/zinc/60/98/93/351609893.db2.gz OYUWCAQLQJVPMJ-UHFFFAOYSA-N 0 0 192.045 2.787 50 0 in-vitro AFAARN Oc1cccc2ccc(F)cc12 71477572 351610782 /nfs/dbraw/zinc/61/07/82/351610782.db2.gz BFANNCFXNHKKTC-UHFFFAOYSA-N 0 0 162.163 2.685 50 0 in-vitro AFAARN Oc1cccc2cc(F)ccc12 71256901 351610842 /nfs/dbraw/zinc/61/08/42/351610842.db2.gz OKENUCKFNDSQJT-UHFFFAOYSA-N 0 0 162.163 2.685 50 0 in-vitro AFAARN O=Cc1ccc2cc(F)ccc2c1 71256899 351610921 /nfs/dbraw/zinc/61/09/21/351610921.db2.gz IAZWESCHJCWOSL-UHFFFAOYSA-N 0 0 174.174 2.791 50 0 AFAARN O=NN1CCC[C@@H]1c1ccccc1 71773238 351612553 /nfs/dbraw/zinc/61/25/53/351612553.db2.gz HFXOBJNNUVQCAF-SNVBAGLBSA-N 0 0 176.219 2.505 50 0 AFAARN O=NN1CCC[C@H]1c1ccccc1 71773237 351612879 /nfs/dbraw/zinc/61/28/79/351612879.db2.gz HFXOBJNNUVQCAF-JTQLQIEISA-N 0 0 176.219 2.505 50 0 AFAARN c1cc2ccc3c(c2[nH]1)CCC3 71773622 351612933 /nfs/dbraw/zinc/61/29/33/351612933.db2.gz OGAMTYAYYRHIKY-UHFFFAOYSA-N 0 0 157.216 2.657 50 0 AFAARN C[C@@H]1c2ccccc2NC(=O)C1(C)C 71773717 351612943 /nfs/dbraw/zinc/61/29/43/351612943.db2.gz TYNMSHMBPNRTDN-MRVPVSSYSA-N 0 0 189.258 2.768 50 0 AFAARN C[C@@H]1CC=CC[C@H]1C 71785238 351612986 /nfs/dbraw/zinc/61/29/86/351612986.db2.gz FEYLYTBPPCYZLO-HTQZYQBOSA-N 0 0 110.200 2.609 50 0 AFAARN C[C@@H]1CC[C@@]23[C@H]1CC[C@@]2(C)C=C[C@H]3O 71786344 351613652 /nfs/dbraw/zinc/61/36/52/351613652.db2.gz SEJBLZONSIHCLJ-FHUSYTEZSA-N 0 0 192.302 2.750 50 0 AFAARN CC(C)=C[C@]12CCC[C@H]1CCC(=O)O2 71786120 351613670 /nfs/dbraw/zinc/61/36/70/351613670.db2.gz VTLKBAPZTARNCC-CMPLNLGQSA-N 0 0 194.274 2.829 50 0 AFAARN C[C@@H]1CC[C@]23[C@H]1CC[C@@]2(C)C=C[C@H]3O 71786345 351613971 /nfs/dbraw/zinc/61/39/71/351613971.db2.gz SEJBLZONSIHCLJ-RXGFPQBGSA-N 0 0 192.302 2.750 50 0 AFAARN C[C@@H]1CC[C@@]23[C@@H](O)C=C[C@]2(C)CC[C@@H]13 71786343 351614050 /nfs/dbraw/zinc/61/40/50/351614050.db2.gz SEJBLZONSIHCLJ-QNWJLWSRSA-N 0 0 192.302 2.750 50 0 AFAARN O=Cc1c(Cl)ncc2ccccc12 71787929 351614081 /nfs/dbraw/zinc/61/40/81/351614081.db2.gz HMSMGFVSFVMHFQ-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN C[C@@H]1CC[C@@]23CC=C[C@]2(C)C(=O)C[C@@H]13 71786204 351614245 /nfs/dbraw/zinc/61/42/45/351614245.db2.gz GSMMVUKPKDFIOA-LYIQGSDWSA-N 0 0 190.286 2.958 50 0 AFAARN CC(C)C(NC(=O)C(C)(C)C)C(C)C 72116136 351614696 /nfs/dbraw/zinc/61/46/96/351614696.db2.gz RUIVCHOJTXHBIE-UHFFFAOYSA-N 0 0 199.338 2.829 50 0 AFAARN CCOc1cc(C=O)ccc1Cl 72233152 351617669 /nfs/dbraw/zinc/61/76/69/351617669.db2.gz BLQIRGVINPDUSC-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 AFAARN C[C@@H]1Sc2ccccc2N[C@@H]1C 72314256 351618482 /nfs/dbraw/zinc/61/84/82/351618482.db2.gz RFRWCQZPTDJSPQ-SFYZADRCSA-N 0 0 179.288 2.981 50 0 in-vitro AFAARN CCOc1cccc2c1CCCC2 72424484 351619889 /nfs/dbraw/zinc/61/98/89/351619889.db2.gz HMEWVUKTEUFXBO-UHFFFAOYSA-N 0 0 176.259 2.964 50 0 AFAARN CCOc1ccc(C)c(F)c1 74934317 351623234 /nfs/dbraw/zinc/62/32/34/351623234.db2.gz RMPRAPVSEQLUAW-UHFFFAOYSA-N 0 0 154.184 2.533 50 0 AFAARN CCOc1cnc(Cl)c(Cl)c1 74937890 351623303 /nfs/dbraw/zinc/62/33/03/351623303.db2.gz XZBMJARTHCYJRH-UHFFFAOYSA-N 0 0 192.045 2.787 50 0 in-vitro AFAARN O=Cc1csc(C(F)(F)F)c1 76603653 351624806 /nfs/dbraw/zinc/62/48/06/351624806.db2.gz BBSMPLJHWLTFIH-UHFFFAOYSA-N 0 0 180.150 2.579 50 0 in-vitro AFAARN c1ccc(-c2n[nH]c3ccccc23)nc1 76189977 351624865 /nfs/dbraw/zinc/62/48/65/351624865.db2.gz IOPXHRCFWXPUIB-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN O=c1cccc2[nH]c(Cl)ccc1-2 76914401 351625321 /nfs/dbraw/zinc/62/53/21/351625321.db2.gz MVDHRGKTFBOLDA-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN c1cncc(-c2n[nH]c3ccccc23)c1 76189980 351625382 /nfs/dbraw/zinc/62/53/82/351625382.db2.gz GDWHWHNSNXLWPZ-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN CCOc1ccc2scnc2c1 82046626 351634020 /nfs/dbraw/zinc/63/40/20/351634020.db2.gz GWKNDCJHRNOQAR-UHFFFAOYSA-N 0 0 179.244 2.695 50 0 AFAARN O=Cc1cc2ccc(F)cc2s1 82320958 351635694 /nfs/dbraw/zinc/63/56/94/351635694.db2.gz DYXDGBIIKCSDBL-UHFFFAOYSA-N 0 0 180.203 2.853 50 0 AFAARN O=Cc1cc2cccc(F)c2s1 82320972 351635838 /nfs/dbraw/zinc/63/58/38/351635838.db2.gz DRXRATOOAJQGST-UHFFFAOYSA-N 0 0 180.203 2.853 50 0 AFAARN O=Cc1csc2ccc(F)cc12 82320931 351635886 /nfs/dbraw/zinc/63/58/86/351635886.db2.gz FGNHFMZSRGUTMC-UHFFFAOYSA-N 0 0 180.203 2.853 50 0 AFAARN O=Cc1cc2ccnc(Cl)c2s1 82384743 351636323 /nfs/dbraw/zinc/63/63/23/351636323.db2.gz OWWNHPARTURJSQ-UHFFFAOYSA-N 0 0 197.646 2.762 50 0 AFAARN CC[C@@H](C)C(=O)c1ccccc1OC 82561346 351639261 /nfs/dbraw/zinc/63/92/61/351639261.db2.gz WJHUYMISWHPUSX-SECBINFHSA-N 0 0 192.258 2.924 50 0 AFAARN CC(C)CSc1ccc(CO)cc1 82616759 351640730 /nfs/dbraw/zinc/64/07/30/351640730.db2.gz KQPTYDQTCMCDPM-UHFFFAOYSA-N 0 0 196.315 2.927 50 0 AFAARN CC(C)CC[C@H]1CCC(=O)C1 82730652 351641131 /nfs/dbraw/zinc/64/11/31/351641131.db2.gz KEKGVGPMNJKXQT-VIFPVBQESA-N 0 0 154.253 2.792 50 0 AFAARN O=Cc1nccc2ccc(Cl)cc12 82768965 351641266 /nfs/dbraw/zinc/64/12/66/351641266.db2.gz BPGZRSYWIYBSDC-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN Oc1cncc2cc(Cl)ccc12 82806763 351641411 /nfs/dbraw/zinc/64/14/11/351641411.db2.gz ZZCOZIHVPGTCDN-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN C[C@@H](O)c1cccc(Cl)c1F 82815817 351641446 /nfs/dbraw/zinc/64/14/46/351641446.db2.gz QTHNHXVMPXXQSP-RXMQYKEDSA-N 0 0 174.602 2.532 50 0 in-vitro AFAARN Oc1cnc2ccc(Cl)cc2c1 83141692 351643537 /nfs/dbraw/zinc/64/35/37/351643537.db2.gz VPAWZESBCDHKSY-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN Oc1cnc2cccc(Cl)c2c1 83138135 351643767 /nfs/dbraw/zinc/64/37/67/351643767.db2.gz RFHPGQWORGIUFZ-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN OCc1cc2ccc(F)cc2s1 83119752 351643775 /nfs/dbraw/zinc/64/37/75/351643775.db2.gz QOLYISVQGDZBHS-UHFFFAOYSA-N 0 0 182.219 2.533 50 0 AFAARN Oc1cnc2cc(Cl)ccc2c1 83141994 351643798 /nfs/dbraw/zinc/64/37/98/351643798.db2.gz KFCUFKFKVHHCGF-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN Oc1cnc2c(Cl)cccc2c1 83141996 351643840 /nfs/dbraw/zinc/64/38/40/351643840.db2.gz HXDOLOXNQXOFKT-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN CCOc1ccc(C=O)c(Cl)c1 83225506 351644227 /nfs/dbraw/zinc/64/42/27/351644227.db2.gz GJOPPYKPFJLRNE-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN C[C@@H]1CNc2ccccc2SC1 83255185 351644785 /nfs/dbraw/zinc/64/47/85/351644785.db2.gz YDWJUYRJRJCEBC-MRVPVSSYSA-N 0 0 179.288 2.840 50 0 AFAARN O[C@H]1C=C(c2ccc(Cl)cc2)CC1 83548660 351646422 /nfs/dbraw/zinc/64/64/22/351646422.db2.gz REKSRCNQORYVMW-LLVKDONJSA-N 0 0 194.661 2.878 50 0 in-vitro AFAARN Cc1cccc2c1OC(C)(C)C[C@@H]2O 84150033 351648447 /nfs/dbraw/zinc/64/84/47/351648447.db2.gz NAXIYKQZOZDDSV-JTQLQIEISA-N 0 0 192.258 2.590 50 0 AFAARN Cc1cccc2c1OC(C)(C)C[C@H]2O 84150034 351648845 /nfs/dbraw/zinc/64/88/45/351648845.db2.gz NAXIYKQZOZDDSV-SNVBAGLBSA-N 0 0 192.258 2.590 50 0 AFAARN C[C@@H]1COc2cc(Cl)ccc2N1 84767891 351651982 /nfs/dbraw/zinc/65/19/82/351651982.db2.gz FAJYAMFPPKLZNG-ZCFIWIBFSA-N 0 0 183.638 2.533 50 0 AFAARN Cc1cc(C)c(/C=C/CO)cc1C 86209725 351654677 /nfs/dbraw/zinc/65/46/77/351654677.db2.gz XQGQYHKZVPIYIW-SNAWJCMRSA-N 0 0 176.259 2.617 50 0 in-vitro AFAARN O=Cc1cc2cc(C=O)sc2s1 86033214 351654731 /nfs/dbraw/zinc/65/47/31/351654731.db2.gz BYRWPDKQHOEMTA-UHFFFAOYSA-N 0 0 196.252 2.588 50 0 AFAARN c1cc2c3c(c1)NCC[C@H]3CCC2 88613652 351661796 /nfs/dbraw/zinc/66/17/96/351661796.db2.gz MOKQEVNZBIAXIF-SNVBAGLBSA-N 0 0 173.259 2.922 50 0 in-vitro AFAARN Oc1ccc(Oc2cccnc2)cc1 88613835 351662403 /nfs/dbraw/zinc/66/24/03/351662403.db2.gz AWPCZCUJZRRDNK-UHFFFAOYSA-N 0 0 187.198 2.580 50 0 in-vitro AFAARN c1cc2c3c(c1)NCC[C@@H]3CCC2 88613651 351662419 /nfs/dbraw/zinc/66/24/19/351662419.db2.gz MOKQEVNZBIAXIF-JTQLQIEISA-N 0 0 173.259 2.922 50 0 in-vitro AFAARN CCOc1cccc(F)c1OCC 90471625 351665572 /nfs/dbraw/zinc/66/55/72/351665572.db2.gz CDXFDHFMNGZBGA-UHFFFAOYSA-N 0 0 184.210 2.623 50 0 AFAARN Oc1cc(Cl)c2ncccc2c1 91692293 351666010 /nfs/dbraw/zinc/66/60/10/351666010.db2.gz NSFZSTFINAEFAB-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN O=c1cccc2[nH]cc(Cl)cc1-2 91692902 351666189 /nfs/dbraw/zinc/66/61/89/351666189.db2.gz XRRSDYYWGCCPPN-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN O=Cc1cc2cc(F)cc(F)c2s1 91701181 351666316 /nfs/dbraw/zinc/66/63/16/351666316.db2.gz XTRQNHSWDZIBFU-UHFFFAOYSA-N 0 0 198.193 2.992 50 0 AFAARN O=c1ccc2cc(Cl)c[nH]c-2c1 91692928 351666381 /nfs/dbraw/zinc/66/63/81/351666381.db2.gz IIERDMXICRPOQJ-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN Oc1ccc2ncc(Cl)cc2c1 91692901 351666455 /nfs/dbraw/zinc/66/64/55/351666455.db2.gz JZUCTMVWDCGGGG-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN O=c1cc(Cl)cc2[nH]cccc1-2 95093474 351669312 /nfs/dbraw/zinc/66/93/12/351669312.db2.gz ZYSAHYWXWBPGRT-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN CC(C)COc1ncccc1Cl 95495952 351670132 /nfs/dbraw/zinc/67/01/32/351670132.db2.gz UZSATVIEYIFACJ-UHFFFAOYSA-N 0 0 185.654 2.770 50 0 AFAARN c1ccc(OC2CCCCC2)nc1 95495946 351670233 /nfs/dbraw/zinc/67/02/33/351670233.db2.gz SSTRTHLUAFDPQB-UHFFFAOYSA-N 0 0 177.247 2.793 50 0 AFAARN Oc1ccc2cnc(Cl)cc2c1 95628659 351670892 /nfs/dbraw/zinc/67/08/92/351670892.db2.gz UGPQRQFIFJTENM-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN O=Cc1ccc2cc(Cl)ncc2c1 95628611 351670904 /nfs/dbraw/zinc/67/09/04/351670904.db2.gz HIXSLXFMBLMVCZ-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN O=Cc1c(Cl)ccc2ccncc12 95631023 351671220 /nfs/dbraw/zinc/67/12/20/351671220.db2.gz AJYNENPSACLPFI-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 AFAARN Oc1ccc2cc(Cl)ncc2c1 95628660 351671268 /nfs/dbraw/zinc/67/12/68/351671268.db2.gz VSVGOEPXVJBHEJ-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN O=Cc1ccc2cnc(Cl)cc2c1 95704933 351672085 /nfs/dbraw/zinc/67/20/85/351672085.db2.gz IIDFWXAOLMWNOQ-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN CC(C)COc1cc(F)ccc1C=O 95730463 351672340 /nfs/dbraw/zinc/67/23/40/351672340.db2.gz SZSGKQGBDHDHID-UHFFFAOYSA-N 0 0 196.221 2.673 50 0 AFAARN Oc1ccc(OCC2CC2)c(Cl)c1 95723348 351672469 /nfs/dbraw/zinc/67/24/69/351672469.db2.gz UEPDUBBJXPLRQY-UHFFFAOYSA-N 0 0 198.649 2.834 50 0 in-vitro AFAARN Oc1ccc(OCC2CC2)cc1Cl 95719926 351672823 /nfs/dbraw/zinc/67/28/23/351672823.db2.gz VVERRHAOKCNXIF-UHFFFAOYSA-N 0 0 198.649 2.834 50 0 AFAARN c1cc2c(c(C3CC3)c1)CCN2 95883677 351674784 /nfs/dbraw/zinc/67/47/84/351674784.db2.gz TXIBMTPLWKDOCV-UHFFFAOYSA-N 0 0 159.232 2.532 50 0 in-vitro AFAARN C1=CCC[C@@H]2C[C@@H]2C=C1 95908259 351675473 /nfs/dbraw/zinc/67/54/73/351675473.db2.gz PEFROSYSFIJWPM-DTWKUNHWSA-N 0 0 120.195 2.529 50 0 AFAARN O=Cc1c[nH]c(-c2ccccc2F)c1 95933397 351677089 /nfs/dbraw/zinc/67/70/89/351677089.db2.gz MQULPEUCGKEHEG-UHFFFAOYSA-N 0 0 189.189 2.633 50 0 in-vitro AFAARN c1csc(CSc2ncc[nH]2)c1 96027255 351678052 /nfs/dbraw/zinc/67/80/52/351678052.db2.gz VDZRPFLVQWHSAT-UHFFFAOYSA-N 0 0 196.300 2.764 50 0 AFAARN Oc1ccc2sc(Cl)nc2c1 96032066 351678164 /nfs/dbraw/zinc/67/81/64/351678164.db2.gz FRDSHQZDOILCIX-UHFFFAOYSA-N 0 0 185.635 2.655 50 0 AFAARN Cc1cc(N=S=O)ccc1Cl 96032110 351678561 /nfs/dbraw/zinc/67/85/61/351678561.db2.gz VKYRCOJNDBEPBD-UHFFFAOYSA-N 0 0 187.651 2.677 50 0 AFAARN c1ccc2c(c1)oc1ncccc12 97673675 351684306 /nfs/dbraw/zinc/68/43/06/351684306.db2.gz BLUQJCZJRDOPGV-UHFFFAOYSA-N 0 0 169.183 2.981 50 0 AFAARN Oc1ccc2cc(F)ccc2c1 98179773 351685294 /nfs/dbraw/zinc/68/52/94/351685294.db2.gz FFTKHYLSWWAPGC-UHFFFAOYSA-N 0 0 162.163 2.685 50 0 AFAARN c1ccc(Cc2nccs2)cc1 98209918 351685499 /nfs/dbraw/zinc/68/54/99/351685499.db2.gz ABCSPNANFXDHDU-UHFFFAOYSA-N 0 0 175.256 2.734 50 0 in-vitro AFAARN C[C@@H]1CN(c2ccccc2)N=C1Cl 98213551 351685608 /nfs/dbraw/zinc/68/56/08/351685608.db2.gz CMSMOAZNWIWJNL-MRVPVSSYSA-N 0 0 194.665 2.695 50 0 AFAARN CCOc1c(Cl)cccc1C=O 98209859 351685631 /nfs/dbraw/zinc/68/56/31/351685631.db2.gz CRKCZHSKXMXWSB-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN CCOc1c(F)cccc1Cl 98214280 351686015 /nfs/dbraw/zinc/68/60/15/351686015.db2.gz BZCMFBFUYVSSBK-UHFFFAOYSA-N 0 0 174.602 2.878 50 0 AFAARN CCOc1cccc(Cl)c1F 98214276 351686037 /nfs/dbraw/zinc/68/60/37/351686037.db2.gz OWZWISOHCCCJCH-UHFFFAOYSA-N 0 0 174.602 2.878 50 0 AFAARN CC(C)COP(O)OCC(C)C 100006939 351686345 /nfs/dbraw/zinc/68/63/45/351686345.db2.gz DVQJZMHWNRXGSM-UHFFFAOYSA-N 0 0 194.211 2.551 50 0 AFAARN CC[C@@H](C)[C@H]1N=C(C)[C@@H](C)S1 100048375 351687894 /nfs/dbraw/zinc/68/78/94/351687894.db2.gz FLBOQJFNAYJWIA-VDAHYXPESA-N 0 0 171.309 2.955 50 0 AFAARN CC[C@@H](C)[C@@H]1N=C(C)[C@@H](C)S1 100048382 351687915 /nfs/dbraw/zinc/68/79/15/351687915.db2.gz FLBOQJFNAYJWIA-FTLITQJKSA-N 0 0 171.309 2.955 50 0 AFAARN O[C@H]1CC[C@H](c2ccccc2)CC1 101003432 351703013 /nfs/dbraw/zinc/70/30/13/351703013.db2.gz YVVUSIMLVPJXMY-TXEJJXNPSA-N 0 0 176.259 2.705 50 0 AFAARN O[C@@H]1CC[C@@]23CCCC[C@]2(CC3)C1 101036662 351703295 /nfs/dbraw/zinc/70/32/95/351703295.db2.gz GKVCHKMWBWGAAV-UTUOFQBUSA-N 0 0 180.291 2.872 50 0 AFAARN Oc1ccccc2c3c(nc1-2)CCCC3 102729865 351707047 /nfs/dbraw/zinc/70/70/47/351707047.db2.gz ILHJGHOTBWZOMB-UHFFFAOYSA-N 0 0 199.253 2.771 50 0 AFAARN c1ccc2c(c1)Nc1cnccc1O2 104684163 351714961 /nfs/dbraw/zinc/71/49/61/351714961.db2.gz IQUZGUJYBYXUEH-UHFFFAOYSA-N 0 0 184.198 2.931 50 0 AFAARN C[C@@H]1C[C@H]2CCCC[C@H]2CC1=O 105100498 351715832 /nfs/dbraw/zinc/71/58/32/351715832.db2.gz MHEYINGBKKDJJK-BBBLOLIVSA-N 0 0 166.264 2.792 50 0 AFAARN OCc1c(Cl)ccc(F)c1Cl 115960942 351725262 /nfs/dbraw/zinc/72/52/62/351725262.db2.gz XRJNYTQWCHPNAQ-UHFFFAOYSA-N 0 0 195.020 2.625 50 0 in-vitro AFAARN CC(C)CONCC1CCCCC1 134279204 351738692 /nfs/dbraw/zinc/73/86/92/351738692.db2.gz LMEVJPRYZDZUOR-UHFFFAOYSA-N 0 0 185.311 2.744 50 0 AFAARN CC(C)CCn1nccc1Cl 137313232 351742185 /nfs/dbraw/zinc/74/21/85/351742185.db2.gz LDEXBIUZCWYSGX-UHFFFAOYSA-N 0 0 172.659 2.583 50 0 AFAARN CCc1cc2c(ccc3c[nH]nc32)o1 139527840 351744240 /nfs/dbraw/zinc/74/42/40/351744240.db2.gz KHOPERVAFWZDIU-UHFFFAOYSA-N 0 0 186.214 2.872 50 0 AFAARN c1c[nH]c(-c2ccc3occc3c2)n1 140528760 351744531 /nfs/dbraw/zinc/74/45/31/351744531.db2.gz NFGMQBFAKHHLEB-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 AFAARN O=Cc1nc2ccccc2cc1Cl 142942850 351746722 /nfs/dbraw/zinc/74/67/22/351746722.db2.gz VCQLLYQRRZEZSL-UHFFFAOYSA-N 0 0 191.617 2.701 50 0 in-vitro AFAARN Oc1cc(Cl)cc(N2CCCC2)c1 145622106 351748185 /nfs/dbraw/zinc/74/81/85/351748185.db2.gz DXPZRWVOTADESN-UHFFFAOYSA-N 0 0 197.665 2.646 50 0 AFAARN O=c1cc2cc(Cl)ccc2c[nH]1 149504223 351749079 /nfs/dbraw/zinc/74/90/79/351749079.db2.gz PXZUMLJICSZAJJ-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN COc1cccc2c1NCCCS2 162416538 351760323 /nfs/dbraw/zinc/76/03/23/351760323.db2.gz PFZPPTBNHSRXBN-UHFFFAOYSA-N 0 0 195.287 2.603 50 0 AFAARN O=Cc1ccc(F)c(OC2CCC2)c1 169726153 351770450 /nfs/dbraw/zinc/77/04/50/351770450.db2.gz XXHQKGFVNJQMDW-UHFFFAOYSA-N 0 0 194.205 2.570 50 0 AFAARN S=C1N=C(Cl)Cc2ccccc21 169725983 351770588 /nfs/dbraw/zinc/77/05/88/351770588.db2.gz OICBEPRELUVCSJ-UHFFFAOYSA-N 0 0 195.674 2.556 50 0 AFAARN C[C@@H]1CC[C@](CO)([Si](C)(C)C)C1 169832204 351771886 /nfs/dbraw/zinc/77/18/86/351771886.db2.gz ZCHARCVILOOTSR-ZJUUUORDSA-N 0 0 186.371 2.877 50 0 AFAARN c1ccc(-c2cc3nccnc3o2)cc1 196294658 351775495 /nfs/dbraw/zinc/77/54/95/351775495.db2.gz FSEDFAYOEWWTBL-UHFFFAOYSA-N 0 0 196.209 2.890 50 0 AFAARN C[Si](C)(C)n1cnc2ccccc21 196290617 351775608 /nfs/dbraw/zinc/77/56/08/351775608.db2.gz XKDVXMHPDJSQCC-UHFFFAOYSA-N 0 0 190.322 2.719 50 0 AFAARN CCC/C=C/C=C/C=C/C(=O)OC 196310196 351775669 /nfs/dbraw/zinc/77/56/69/351775669.db2.gz DLNQRJFVXCCDKL-SUTYWZMXSA-N 0 0 180.247 2.628 50 0 AFAARN C[C@@H]1CC[C@]2(C)C=C[C@@H]12 216366968 351788001 /nfs/dbraw/zinc/78/80/01/351788001.db2.gz UBSPRHXDBYWHEW-HRDYMLBCSA-N 0 0 122.211 2.609 50 0 AFAARN C[C@@H]1CCC[C@@]2(C)C[C@@H]12 216366636 351788017 /nfs/dbraw/zinc/78/80/17/351788017.db2.gz QOWCBKMQPRAPGD-VGMNWLOBSA-N 0 0 124.227 2.833 50 0 AFAARN Oc1cc(Cl)c(F)c(Cl)c1 226958951 351802682 /nfs/dbraw/zinc/80/26/82/351802682.db2.gz YCDCEIPNXTXMTJ-UHFFFAOYSA-N 0 0 180.993 2.838 50 0 AFAARN CC(C)c1nc(Cl)c2cc[nH]c2n1 238161657 351818468 /nfs/dbraw/zinc/81/84/68/351818468.db2.gz OTNNEXMJUNVCHB-UHFFFAOYSA-N 0 0 195.653 2.735 50 0 in-vitro AFAARN C[C@@H]1CCC(=O)c2sccc21 238853864 351825677 /nfs/dbraw/zinc/82/56/77/351825677.db2.gz LKGDFFCKTOFWNX-ZCFIWIBFSA-N 0 0 166.245 2.828 50 0 AFAARN C[C@@H]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2CC1=O 242688660 351828786 /nfs/dbraw/zinc/82/87/86/351828786.db2.gz VWFXPROOUAWFEE-KAMPLNKDSA-N 0 0 178.275 2.648 50 0 biogenic AFAARN C[C@@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CC1=O 242688662 351829004 /nfs/dbraw/zinc/82/90/04/351829004.db2.gz VWFXPROOUAWFEE-SAVGLBRCSA-N 0 0 178.275 2.648 50 0 biogenic AFAARN O[C@@H]1CC[C@]23CCCC[C@@]2(CC3)C1 247850054 351829957 /nfs/dbraw/zinc/82/99/57/351829957.db2.gz GKVCHKMWBWGAAV-GRYCIOLGSA-N 0 0 180.291 2.872 50 0 AFAARN O[C@@H]1CC[C@]23C=C[C@]2(CCCC3)C1 247960770 351830364 /nfs/dbraw/zinc/83/03/64/351830364.db2.gz QFYIUKGKAKXHIP-IJLUTSLNSA-N 0 0 178.275 2.648 50 0 AFAARN C[C@H]1C[C@H](c2ccncc2)C[C@@H](C)O1 247860683 351830457 /nfs/dbraw/zinc/83/04/57/351830457.db2.gz FUISWSBRNRFXKR-PEGIJTEDSA-N 0 0 191.274 2.753 50 0 AFAARN C=CC1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 252008940 351837308 /nfs/dbraw/zinc/83/73/08/351837308.db2.gz QRRSVXFRVNKQIF-WRWGMCAJSA-N 0 0 156.228 2.717 50 0 AFAARN O=Cc1ccsc1C(F)(F)F 252485707 351839158 /nfs/dbraw/zinc/83/91/58/351839158.db2.gz HBXBBNQXOXCJOD-UHFFFAOYSA-N 0 0 180.150 2.579 50 0 AFAARN CCO[C@H](C)[C@@H]1[C@H]2CCCC[C@H]21 253380833 351845319 /nfs/dbraw/zinc/84/53/19/351845319.db2.gz BVDKOMJJPOGPBC-ZNSHCXBVSA-N 0 0 168.280 2.848 50 0 AFAARN CCO[C@@H](C)[C@@H]1[C@H]2CCCC[C@H]21 253380832 351845543 /nfs/dbraw/zinc/84/55/43/351845543.db2.gz BVDKOMJJPOGPBC-UKKRHICBSA-N 0 0 168.280 2.848 50 0 AFAARN CC[C@@]12[C@@H]([C@H]1C)C2(C)C 253592030 351846610 /nfs/dbraw/zinc/84/66/10/351846610.db2.gz MWNNOABXDFJZFF-FJXKBIBVSA-N 0 0 124.227 2.689 50 0 AFAARN CC[C@]12[C@@H](C)[C@H]1C2(C)C 253592032 351846667 /nfs/dbraw/zinc/84/66/67/351846667.db2.gz MWNNOABXDFJZFF-ZKWXMUAHSA-N 0 0 124.227 2.689 50 0 AFAARN CC1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32 253589802 351846678 /nfs/dbraw/zinc/84/66/78/351846678.db2.gz NCKSEMZAJDGZDW-LMLFDSFASA-N 0 0 144.217 2.551 50 0 AFAARN Oc1cc2ccccc2nc1C1CC1 257197546 351849353 /nfs/dbraw/zinc/84/93/53/351849353.db2.gz CLIXXEDMXVWOIS-UHFFFAOYSA-N 0 0 185.226 2.818 50 0 AFAARN Cc1nc(Cl)c(N)c(C)c1Cl 257834205 351852072 /nfs/dbraw/zinc/85/20/72/351852072.db2.gz KJLVGUMOULOLPB-UHFFFAOYSA-N 0 0 191.061 2.587 50 0 AFAARN Oc1ccc2c(Cl)cncc2c1 259726056 351878917 /nfs/dbraw/zinc/87/89/17/351878917.db2.gz MFZIGFWIFZYQPQ-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN CCOc1ccc(O)c(Cl)c1F 261508602 351891946 /nfs/dbraw/zinc/89/19/46/351891946.db2.gz VCTACYSDOWRPQW-UHFFFAOYSA-N 0 0 190.601 2.583 50 0 AFAARN Cc1cccc(C)c1Cc1cc[nH]n1 261507850 351892129 /nfs/dbraw/zinc/89/21/29/351892129.db2.gz MVMWBKGSPJDVCG-UHFFFAOYSA-N 0 0 186.258 2.617 50 0 AFAARN Nc1ccc2c(c1)C=CCCC2 407986258 352157641 /nfs/dbraw/zinc/15/76/41/352157641.db2.gz XJLTYILFBQTSQR-UHFFFAOYSA-N 0 0 159.232 2.618 50 0 AFAARN CC(=O)c1cccc2ncc(F)cc12 498047698 352162683 /nfs/dbraw/zinc/16/26/83/352162683.db2.gz MVFONEVKANNPSU-UHFFFAOYSA-N 0 0 189.189 2.577 50 0 AFAARN O=C1CC(Sc2ccccc2)C1 536949600 352189789 /nfs/dbraw/zinc/18/97/89/352189789.db2.gz AGCHJUMIEFLHIP-UHFFFAOYSA-N 0 0 178.256 2.510 50 0 AFAARN CC(C)(C)[C@@H]1CCC[C@H](F)C1=O 536955305 352192762 /nfs/dbraw/zinc/19/27/62/352192762.db2.gz OQEGARGUPCTSRF-SFYZADRCSA-N 0 0 172.243 2.740 50 0 AFAARN Cc1cnn(C(C)(C)C)c(=S)c1 536957651 352193584 /nfs/dbraw/zinc/19/35/84/352193584.db2.gz JHFPVOJFYJDIEQ-UHFFFAOYSA-N 0 0 182.292 2.676 50 0 AFAARN Cc1cnn(C(C)C)c(=S)c1 536959234 352194805 /nfs/dbraw/zinc/19/48/05/352194805.db2.gz YDUGZHVSOZEYEU-UHFFFAOYSA-N 0 0 168.265 2.502 50 0 AFAARN O=[N+]([O-])/C=C/[C@@H]1C[C@H]1c1ccccc1 575602115 352865487 /nfs/dbraw/zinc/86/54/87/352865487.db2.gz ITYOUOTXHSCWHU-JNQBIPAQSA-N 0 0 189.214 2.581 50 0 AFAARN O=[N+]([O-])/C=C/[C@H]1C[C@H]1c1ccccc1 575602117 352865639 /nfs/dbraw/zinc/86/56/39/352865639.db2.gz ITYOUOTXHSCWHU-JYLGIWJRSA-N 0 0 189.214 2.581 50 0 AFAARN O=[N+]([O-])/C=C/[C@H]1C[C@@H]1c1ccccc1 575602113 352865644 /nfs/dbraw/zinc/86/56/44/352865644.db2.gz ITYOUOTXHSCWHU-FQLSZKSXSA-N 0 0 189.214 2.581 50 0 AFAARN O=[N+]([O-])/C=C/[C@@H]1C[C@@H]1c1ccccc1 575602111 352865681 /nfs/dbraw/zinc/86/56/81/352865681.db2.gz ITYOUOTXHSCWHU-AFPRHGJPSA-N 0 0 189.214 2.581 50 0 AFAARN CC1(c2cc(N)c(O)cc2Cl)CC1 616582594 352932308 /nfs/dbraw/zinc/93/23/08/352932308.db2.gz BPLWETWGJIBTPJ-UHFFFAOYSA-N 0 0 197.665 2.679 50 0 AFAARN O[C@H]1CCC/C=C/CCCC1 3070131 371616906 /nfs/dbraw/zinc/61/69/06/371616906.db2.gz NJKICLYQBSRNSH-YOLVWIGZSA-N 0 0 154.253 2.648 50 0 AFAARN CC(C)C[C@H](O)C1CCCCC1 3070134 371617177 /nfs/dbraw/zinc/61/71/77/371617177.db2.gz CQTNIPYUFMHSCO-NSHDSACASA-N 0 0 170.296 2.974 50 0 AFAARN CC(C)C[C@@H](O)C1CCCCC1 3070135 371617216 /nfs/dbraw/zinc/61/72/16/371617216.db2.gz CQTNIPYUFMHSCO-LLVKDONJSA-N 0 0 170.296 2.974 50 0 AFAARN O[C@@H]1CCC/C=C/CCCC1 3070132 371617253 /nfs/dbraw/zinc/61/72/53/371617253.db2.gz NJKICLYQBSRNSH-TXXBHVLJSA-N 0 0 154.253 2.648 50 0 AFAARN Oc1ccc(-c2cccc(O)c2)cc1 5785177 371619220 /nfs/dbraw/zinc/61/92/20/371619220.db2.gz BWBGEYQWIHXDKY-UHFFFAOYSA-N 0 0 186.210 2.765 50 0 AFAARN S=c1ncc(-c2ccccc2)c[nH]1 5769970 371619438 /nfs/dbraw/zinc/61/94/38/371619438.db2.gz UFSZPRQQIUALSF-UHFFFAOYSA-N 0 0 188.255 2.806 50 0 AFAARN O=c1ccc2ccc(Cl)[nH]c-2c1 5995928 371620876 /nfs/dbraw/zinc/62/08/76/371620876.db2.gz OKRDYODLCPEIMP-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN ClC1(Cl)Oc2ccccc2O1 16125100 371622536 /nfs/dbraw/zinc/62/25/36/371622536.db2.gz NMNKOUVBELKKTR-UHFFFAOYSA-N 0 0 191.013 2.547 50 0 in-vitro AFAARN O=Cc1cc(Oc2ccccc2)co1 16124500 371622594 /nfs/dbraw/zinc/62/25/94/371622594.db2.gz DDQUEXYWZTWDSY-UHFFFAOYSA-N 0 0 188.182 2.884 50 0 AFAARN Oc1cnc2ccccc2c1Cl 32221259 371631023 /nfs/dbraw/zinc/63/10/23/371631023.db2.gz CROCQRVPMDNMEU-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 in-vitro AFAARN O=NC1(Cl)CCCCC1 32296862 371631036 /nfs/dbraw/zinc/63/10/36/371631036.db2.gz NJGFNBVUIGJGOK-UHFFFAOYSA-N 0 0 147.605 2.652 50 0 AFAARN c1cc(Sc2ccncc2)ccn1 32223195 371631070 /nfs/dbraw/zinc/63/10/70/371631070.db2.gz XGJOFCCBFCHEHK-UHFFFAOYSA-N 0 0 188.255 2.628 50 0 in-vitro AFAARN CC(C)C(=O)c1cc(F)ccc1F 36156438 371632977 /nfs/dbraw/zinc/63/29/77/371632977.db2.gz UJXOHSNBJKFWMT-UHFFFAOYSA-N 0 0 184.185 2.804 50 0 in-vitro AFAARN Oc1cccc(-c2nccs2)c1 36155363 371633128 /nfs/dbraw/zinc/63/31/28/371633128.db2.gz FSOFDTPOJDKPQV-UHFFFAOYSA-N 0 0 177.228 2.516 50 0 in-vitro AFAARN CC[C@H](C)c1nc(C)cc(Cl)n1 51690403 371636778 /nfs/dbraw/zinc/63/67/78/371636778.db2.gz AHLDBLRZNGKNRD-LURJTMIESA-N 0 0 184.670 2.952 50 0 AFAARN CC[C@@H](C)c1nc(C)cc(Cl)n1 51690402 371636806 /nfs/dbraw/zinc/63/68/06/371636806.db2.gz AHLDBLRZNGKNRD-ZCFIWIBFSA-N 0 0 184.670 2.952 50 0 AFAARN CC[C@H](C)c1nccc(Cl)n1 51690412 371636965 /nfs/dbraw/zinc/63/69/65/371636965.db2.gz JMSJBHQIUSOCGL-LURJTMIESA-N 0 0 170.643 2.644 50 0 AFAARN CC[C@@H](C)c1nccc(Cl)n1 51690411 371637059 /nfs/dbraw/zinc/63/70/59/371637059.db2.gz JMSJBHQIUSOCGL-ZCFIWIBFSA-N 0 0 170.643 2.644 50 0 AFAARN c1ccc(COc2nccs2)cc1 59442861 371637365 /nfs/dbraw/zinc/63/73/65/371637365.db2.gz BIRGVLSJJBNEGP-UHFFFAOYSA-N 0 0 191.255 2.722 50 0 AFAARN Cc1cc(C(C)C)nc(Cl)n1 59434352 371637534 /nfs/dbraw/zinc/63/75/34/371637534.db2.gz URSQXNVFZREMFE-UHFFFAOYSA-N 0 0 170.643 2.562 50 0 in-vitro AFAARN C[C@@H]1CCCNc2ccccc21 59594005 371638468 /nfs/dbraw/zinc/63/84/68/371638468.db2.gz IMVHEPOFTIRWHU-SECBINFHSA-N 0 0 161.248 2.996 50 0 in-vitro AFAARN O=Cc1cn(C(F)F)c2ccccc12 70735372 371645268 /nfs/dbraw/zinc/64/52/68/371645268.db2.gz DUXMZRFDEWARBJ-UHFFFAOYSA-N 0 0 195.168 2.849 50 0 AFAARN Oc1cc(Cl)ccc1-c1ccno1 75598499 371648686 /nfs/dbraw/zinc/64/86/86/371648686.db2.gz QOAUHUZBNWNKBU-UHFFFAOYSA-N 0 0 195.605 2.701 50 0 AFAARN OCc1ccc(C2CCCC2)cc1 75844802 371649032 /nfs/dbraw/zinc/64/90/32/371649032.db2.gz PZGLKTNENAARJU-UHFFFAOYSA-N 0 0 176.259 2.837 50 0 in-vitro AFAARN CC[C@@H](C)CNc1cccnc1C 85712008 371651497 /nfs/dbraw/zinc/65/14/97/371651497.db2.gz ICLVDRLQMHSYGD-SECBINFHSA-N 0 0 178.279 2.848 50 0 AFAARN CC[C@@H](C)Nc1cccnc1C 85711810 371651634 /nfs/dbraw/zinc/65/16/34/371651634.db2.gz JPRPLIOZHBYWHD-MRVPVSSYSA-N 0 0 164.252 2.600 50 0 AFAARN c1ccc2cc3nsnc3cc2c1 91305969 371655280 /nfs/dbraw/zinc/65/52/80/371655280.db2.gz MPFYNGAGLNSXOL-UHFFFAOYSA-N 0 0 186.239 2.845 50 0 AFAARN Oc1ccc(Oc2ccccc2)nc1 98095566 371657058 /nfs/dbraw/zinc/65/70/58/371657058.db2.gz RSCQQFRTONNBOM-UHFFFAOYSA-N 0 0 187.198 2.580 50 0 in-vitro AFAARN O=Cc1ccc(F)c(Cl)c1Cl 98095599 371657440 /nfs/dbraw/zinc/65/74/40/371657440.db2.gz VTGDPGXIJYFMEK-UHFFFAOYSA-N 0 0 193.004 2.945 50 0 in-vitro AFAARN O[C@H]1CC[C@@H](c2ccccc2)CC1 148128423 371665478 /nfs/dbraw/zinc/66/54/78/371665478.db2.gz YVVUSIMLVPJXMY-HAQNSBGRSA-N 0 0 176.259 2.705 50 0 AFAARN Oc1ccc(SC2CC2)cc1 147558155 371665516 /nfs/dbraw/zinc/66/55/16/371665516.db2.gz ICIWEHOQZAWDHA-UHFFFAOYSA-N 0 0 166.245 2.647 50 0 AFAARN CCOc1cccc(F)c1Cl 167305463 371683930 /nfs/dbraw/zinc/68/39/30/371683930.db2.gz YUISJPJFLCRVPC-UHFFFAOYSA-N 0 0 174.602 2.878 50 0 AFAARN CC/C=C(\[C@H](O)CC)[Si](C)(C)C 169827592 371687665 /nfs/dbraw/zinc/68/76/65/371687665.db2.gz YBXXKNUECZTABD-NCXKZPMSSA-N 0 0 186.371 2.971 50 0 AFAARN CC/C=C(\[C@@H](O)CC)[Si](C)(C)C 169827597 371687759 /nfs/dbraw/zinc/68/77/59/371687759.db2.gz YBXXKNUECZTABD-WKMLFNHBSA-N 0 0 186.371 2.971 50 0 AFAARN C[Si](C)(C)[C@@]12CCCC[C@@H]1O2 169828413 371687768 /nfs/dbraw/zinc/68/77/68/371687768.db2.gz ZZMCMSCUGYSBFL-IUCAKERBSA-N 0 0 170.328 2.575 50 0 AFAARN C[C@@H]1CC[C@@](CO)([Si](C)(C)C)C1 169832201 371687786 /nfs/dbraw/zinc/68/77/86/371687786.db2.gz ZCHARCVILOOTSR-NXEZZACHSA-N 0 0 186.371 2.877 50 0 AFAARN CC/C=C(/[C@H](O)CC)[Si](C)(C)C 169827594 371687804 /nfs/dbraw/zinc/68/78/04/371687804.db2.gz YBXXKNUECZTABD-URLRMUCDSA-N 0 0 186.371 2.971 50 0 AFAARN CC/C=C(/[C@@H](O)CC)[Si](C)(C)C 169827599 371687840 /nfs/dbraw/zinc/68/78/40/371687840.db2.gz YBXXKNUECZTABD-CUQRQBARSA-N 0 0 186.371 2.971 50 0 AFAARN CC(=O)SCC[Si](C)(C)C 195914361 371691443 /nfs/dbraw/zinc/69/14/43/371691443.db2.gz YMGQTYUZRDJXKB-UHFFFAOYSA-N 0 0 176.357 2.604 50 0 AFAARN Nc1cc(Cl)c(O)c2ccccc12 199317046 371699350 /nfs/dbraw/zinc/69/93/50/371699350.db2.gz OQEWJZAVWHNYSD-UHFFFAOYSA-N 0 0 193.633 2.781 50 0 AFAARN Cc1c(Cl)cc(CO)cc1Cl 203723650 371704937 /nfs/dbraw/zinc/70/49/37/371704937.db2.gz WEWMLOYTXIJTNL-UHFFFAOYSA-N 0 0 191.057 2.794 50 0 AFAARN C[C@@H]1CC(=O)Nc2ccc(Cl)cc21 238412837 371728432 /nfs/dbraw/zinc/72/84/32/371728432.db2.gz ZIKBUVFYSCPEHB-ZCFIWIBFSA-N 0 0 195.649 2.786 50 0 AFAARN C[C@@H]1CC(=O)[C@H]2CCCC[C@H]2S1 245256744 371734583 /nfs/dbraw/zinc/73/45/83/371734583.db2.gz SFGSZMRVJPJBAX-NQMVMOMDSA-N 0 0 184.304 2.640 50 0 AFAARN C[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2S1 245256743 371734622 /nfs/dbraw/zinc/73/46/22/371734622.db2.gz SFGSZMRVJPJBAX-KHQFGBGNSA-N 0 0 184.304 2.640 50 0 AFAARN Oc1cccc2cncc(Cl)c12 328578001 371796175 /nfs/dbraw/zinc/79/61/75/371796175.db2.gz FIWLPLYJHZKYEO-UHFFFAOYSA-N 0 0 179.606 2.594 50 0 AFAARN CCCCC(=O)[C@@H]1CCOC(C)(C)C1 1816345 375285732 /nfs/dbraw/zinc/28/57/32/375285732.db2.gz QOVLSWDUISPJLL-SNVBAGLBSA-N 0 0 198.306 2.951 50 0 in-vitro AFAARN CC[C@@H](C)C[C@@](C)(O)CC 2508039 375286611 /nfs/dbraw/zinc/28/66/11/375286611.db2.gz NOSOEGQGQOMHBF-BDAKNGLRSA-N 0 0 144.258 2.584 50 0 AFAARN C[C@@H](Oc1ccccc1)c1cc[nH]n1 3884442 375287467 /nfs/dbraw/zinc/28/74/67/375287467.db2.gz NLJDPJOZCWCBSP-SECBINFHSA-N 0 0 188.230 2.550 50 0 in-vitro AFAARN C[C@@H]1CCNc2ccccc2S1 3888612 375287542 /nfs/dbraw/zinc/28/75/42/375287542.db2.gz ONDQDOJJBDXTPY-MRVPVSSYSA-N 0 0 179.288 2.983 50 0 in-vitro AFAARN C[C@H](Oc1ccccc1)c1cc[nH]n1 3884441 375287611 /nfs/dbraw/zinc/28/76/11/375287611.db2.gz NLJDPJOZCWCBSP-VIFPVBQESA-N 0 0 188.230 2.550 50 0 in-vitro AFAARN C[C@H](Nc1ccccn1)c1ccco1 3885554 375287626 /nfs/dbraw/zinc/28/76/26/375287626.db2.gz USNHDBZHLJXKIW-VIFPVBQESA-N 0 0 188.230 2.848 50 0 in-vitro AFAARN c1ccc2c(c1)NCCCS2 3888653 375287702 /nfs/dbraw/zinc/28/77/02/375287702.db2.gz XSLBWZNMWUEVMS-UHFFFAOYSA-N 0 0 165.261 2.594 50 0 AFAARN O=Cc1cccnc1-c1ccsc1 3884528 375287767 /nfs/dbraw/zinc/28/77/67/375287767.db2.gz HAUWSNYPEZPXNX-UHFFFAOYSA-N 0 0 189.239 2.623 50 0 AFAARN O=Cc1ccc(-c2ccccc2)cc1O 35855053 375295648 /nfs/dbraw/zinc/29/56/48/375295648.db2.gz PQPFIHPHEGDBQE-UHFFFAOYSA-N 0 0 198.221 2.872 50 0 in-vitro AFAARN CCc1cccc2cc(C=O)oc12 39074538 375297563 /nfs/dbraw/zinc/29/75/63/375297563.db2.gz XNGFDRRQNKFTFH-UHFFFAOYSA-N 0 0 174.199 2.808 50 0 AFAARN c1cncc(-c2ccc3c[nH]nc3c2)c1 64033491 375314967 /nfs/dbraw/zinc/31/49/67/375314967.db2.gz LBFQCQQOSUESGH-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN c1cncc(-c2ccc3n[nH]cc3c2)c1 64033488 375315177 /nfs/dbraw/zinc/31/51/77/375315177.db2.gz RXWLUAHKORPFPY-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN c1ccc(-c2ccc3n[nH]cc3c2)nc1 64033486 375315392 /nfs/dbraw/zinc/31/53/92/375315392.db2.gz WIRAQILXOCCSRB-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN c1ccc(-c2ccc3c[nH]nc3c2)nc1 64033490 375315734 /nfs/dbraw/zinc/31/57/34/375315734.db2.gz JIHRBWWNIBSKEM-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 in-vitro AFAARN C=Cc1cc(Cl)cnc1F 209831946 375414648 /nfs/dbraw/zinc/41/46/48/375414648.db2.gz BNQGGEIYXLLKQJ-UHFFFAOYSA-N 0 0 157.575 2.517 50 0 AFAARN Clc1cnc(C2CC2)c(Cl)n1 231400416 375426399 /nfs/dbraw/zinc/42/63/99/375426399.db2.gz LBEDHCCLVITXQZ-UHFFFAOYSA-N 0 0 189.045 2.661 50 0 in-vitro AFAARN OCc1cc(Cl)c(Cl)cc1F 263623799 375438017 /nfs/dbraw/zinc/43/80/17/375438017.db2.gz KVLRSOWVIXGQBB-UHFFFAOYSA-N 0 0 195.020 2.625 50 0 AFAARN Cc1cnc2cccc(N)c2c1Cl 521399531 375540245 /nfs/dbraw/zinc/54/02/45/375540245.db2.gz YXVYITBJMNBBRX-UHFFFAOYSA-N 0 0 192.649 2.779 50 0 AFAARN O=C1CC[C@H](c2ccccc2)C[C@H]1F 536953376 375545589 /nfs/dbraw/zinc/54/55/89/375545589.db2.gz HPOVRZUAAURWKO-WDEREUQCSA-N 0 0 192.233 2.861 50 0 AFAARN O=C1CC[C@@H](c2ccccc2)C[C@@H]1F 536953372 375545635 /nfs/dbraw/zinc/54/56/35/375545635.db2.gz HPOVRZUAAURWKO-MNOVXSKESA-N 0 0 192.233 2.861 50 0 AFAARN O=C1CC[C@H](c2ccccc2)C[C@@H]1F 536953373 375545759 /nfs/dbraw/zinc/54/57/59/375545759.db2.gz HPOVRZUAAURWKO-QWRGUYRKSA-N 0 0 192.233 2.861 50 0 AFAARN c1ccc2oc(-c3cc[nH]n3)cc2c1 15923418 409314686 /nfs/dbraw/zinc/31/46/86/409314686.db2.gz AACMKKWADJBYOE-UHFFFAOYSA-N 0 0 184.198 2.823 50 0 in-vitro AFAARN CC(C)(c1ccc[nH]1)c1ccc[nH]1 16054459 409314707 /nfs/dbraw/zinc/31/47/07/409314707.db2.gz LATXIKIAELSWEJ-UHFFFAOYSA-N 0 0 174.247 2.669 50 0 in-vitro AFAARN C[C@@H](N(C)C(=O)C1CCC1)C(C)(C)C 40068481 409343044 /nfs/dbraw/zinc/34/30/44/409343044.db2.gz UMKKEOFVTXOFIJ-SECBINFHSA-N 0 0 197.322 2.680 50 0 AFAARN C[C@H](N(C)C(=O)C1CCC1)C(C)(C)C 40068480 409343723 /nfs/dbraw/zinc/34/37/23/409343723.db2.gz UMKKEOFVTXOFIJ-VIFPVBQESA-N 0 0 197.322 2.680 50 0 AFAARN CC(=O)CSCc1ccccc1C 47820231 409367176 /nfs/dbraw/zinc/36/71/76/409367176.db2.gz YBMQFUAHGVQJBI-UHFFFAOYSA-N 0 0 194.299 2.817 50 0 AFAARN CC[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1C 656493129 409437701 /nfs/dbraw/zinc/43/77/01/409437701.db2.gz DWSJULWGCHKIGA-HBNTYKKESA-N 0 0 197.322 2.727 50 0 AFAARN CC[C@H](C)C(=O)N[C@H]1CCCC[C@H]1C 656493128 409438385 /nfs/dbraw/zinc/43/83/85/409438385.db2.gz DWSJULWGCHKIGA-AXFHLTTASA-N 0 0 197.322 2.727 50 0 AFAARN CC(C)COc1cccc(O)c1F 261494134 409528591 /nfs/dbraw/zinc/52/85/91/409528591.db2.gz QRAMFPLKKFNDKD-UHFFFAOYSA-N 0 0 184.210 2.566 50 0 AFAARN CC(C)CCn1cc(Cl)cn1 261494363 409528922 /nfs/dbraw/zinc/52/89/22/409528922.db2.gz VVCVPBHOMIMSRN-UHFFFAOYSA-N 0 0 172.659 2.583 50 0 AFAARN CC(C)COc1cc(O)cc(F)c1 261493951 409529063 /nfs/dbraw/zinc/52/90/63/409529063.db2.gz MOQFQHUXHJGZEA-UHFFFAOYSA-N 0 0 184.210 2.566 50 0 AFAARN Clc1cc2[nH]cc(Cl)c2cn1 514253240 410047383 /nfs/dbraw/zinc/04/73/83/410047383.db2.gz MLMFBOJJPAILLX-UHFFFAOYSA-N 0 0 187.029 2.870 50 0 AFAARN O=C1CC[C@@H](c2ccccc2)C[C@H]1F 536953361 410049464 /nfs/dbraw/zinc/04/94/64/410049464.db2.gz HPOVRZUAAURWKO-GHMZBOCLSA-N 0 0 192.233 2.861 50 0 AFAARN CCCCOc1c(N)cccc1F 132649615 573334470 /nfs/dbraw/zinc/33/44/70/573334470.db2.gz XEANITLSHJRLOA-UHFFFAOYSA-N 0 0 183.226 2.587 50 0 AFAARN FCc1ccccc1Br 107255677 573446894 /nfs/dbraw/zinc/44/68/94/573446894.db2.gz BTIXPTNTJSUTHH-UHFFFAOYSA-N 0 0 189.027 2.919 50 0 AFAARN c1cc2c(cc1OC1CCC1)NCC2 107462068 573622347 /nfs/dbraw/zinc/62/23/47/573622347.db2.gz LYLFEOKDPMMKTE-UHFFFAOYSA-N 0 0 189.258 2.586 50 0 AFAARN CCCC(=O)C1=C(O)CCCCC1 43651220 573632351 /nfs/dbraw/zinc/63/23/51/573632351.db2.gz AIJVRUSZADVTRP-SECBINFHSA-N 0 0 182.263 2.505 50 0 AFAARN CCCC(=O)C1=C(O)CC[C@@H](CC)C1 43651599 573632424 /nfs/dbraw/zinc/63/24/24/573632424.db2.gz QSWURCLHZPKNOK-NXEZZACHSA-N 0 0 196.290 2.751 50 0 AFAARN CC(C)(C)C(=O)C1=C(O)CCCCC1 43651198 573632753 /nfs/dbraw/zinc/63/27/53/573632753.db2.gz LRMZIYCTHBMFID-VIFPVBQESA-N 0 0 196.290 2.751 50 0 AFAARN C[C@H]1CCC(O)=C(C(=O)C(C)(C)C)C1 43651416 573632833 /nfs/dbraw/zinc/63/28/33/573632833.db2.gz TXBOVKTZHPQCOK-DTWKUNHWSA-N 0 0 196.290 2.607 50 0 AFAARN C[C@@H](O)c1ccc(C2CC2)cc1 87012820 573739422 /nfs/dbraw/zinc/73/94/22/573739422.db2.gz LZHKFTHKIYPMTD-MRVPVSSYSA-N 0 0 162.232 2.617 50 0 AFAARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1CO 79702694 573866210 /nfs/dbraw/zinc/86/62/10/573866210.db2.gz AEFLYRHUYOYCLW-VWYCJHECSA-N 0 0 170.296 2.687 50 0 AFAARN CCCC(=O)c1ccc(Cl)cn1 87285719 573867218 /nfs/dbraw/zinc/86/72/18/573867218.db2.gz CCLBPFDHVNVILW-UHFFFAOYSA-N 0 0 183.638 2.718 50 0 AFAARN Oc1ccc(CC2CCC2)cc1 80880624 573914551 /nfs/dbraw/zinc/91/45/51/573914551.db2.gz AMXPDRZZQGAOJT-UHFFFAOYSA-N 0 0 162.232 2.735 50 0 AFAARN CCn1cc(N[C@@H]2CCC[C@H]2C)cn1 83390280 517878069 /nfs/dbraw/zinc/87/80/69/517878069.db2.gz KKOUZSFDLKOJCK-MWLCHTKSSA-N 0 0 193.294 2.504 50 0 AFAARN CC(=O)c1cc2ccc(F)c(F)c2o1 83815304 518295800 /nfs/dbraw/zinc/29/58/00/518295800.db2.gz IERHPXKAVQYYAN-UHFFFAOYSA-N 0 0 196.152 2.914 50 0 AFAARN CC(=S)Nc1ccc(F)cc1 9086570 518499607 /nfs/dbraw/zinc/49/96/07/518499607.db2.gz YRHITILCFONAAW-UHFFFAOYSA-N 0 0 169.224 2.585 50 0 AFAARN CC(C)(C)N1CCNc2ccccc21 96301147 518712723 /nfs/dbraw/zinc/71/27/23/518712723.db2.gz DYMZFTTYECUXGM-UHFFFAOYSA-N 0 0 190.290 2.717 50 0 in-vitro AFAARN CC(C)(C)c1ccc(N)cc1F 138718385 519034342 /nfs/dbraw/zinc/03/43/42/519034342.db2.gz RJGMZDLOXKYIPE-UHFFFAOYSA-N 0 0 167.227 2.705 50 0 AFAARN CC(C)=C=C(C)C 1606692 519393228 /nfs/dbraw/zinc/39/32/28/519393228.db2.gz DZSNJASVIURWOG-UHFFFAOYSA-N 0 0 96.173 2.518 50 0 AFAARN CC1(C)CCOc2ccccc21 5369292 520382433 /nfs/dbraw/zinc/38/24/33/520382433.db2.gz IZOJLZIGCQKKKH-UHFFFAOYSA-N 0 0 162.232 2.747 50 0 in-vitro AFAARN OCCCC12CC3CC(CC(C3)C1)C2 1783051 629669859 /nfs/dbraw/zinc/66/98/59/629669859.db2.gz ASRLPYUFROGXNU-UHFFFAOYSA-N 0 0 194.318 2.975 50 0 AFAARN Cc1cc(-c2ccccn2)cc(C)n1 22339809 629825137 /nfs/dbraw/zinc/82/51/37/629825137.db2.gz NNOGVLOFSVCMBY-UHFFFAOYSA-N 0 0 184.242 2.760 50 0 AFAARN CCC(CC)Oc1ccc(CO)cc1 87157799 521597532 /nfs/dbraw/zinc/59/75/32/521597532.db2.gz DBWMXEDVPWZDIO-UHFFFAOYSA-N 0 0 194.274 2.746 50 0 in-vitro AFAARN CCSc1ccc(Cl)cn1 59517619 521748737 /nfs/dbraw/zinc/74/87/37/521748737.db2.gz VVSVFABARJMHCU-UHFFFAOYSA-N 0 0 173.668 2.847 50 0 AFAARN CCC[C@@H]1CC[C@H](C)C[C@H]1O 195813841 630043358 /nfs/dbraw/zinc/04/33/58/630043358.db2.gz VWXNPISBYOISDJ-IVZWLZJFSA-N 0 0 156.269 2.584 50 0 AFAARN CCc1ccc(C(F)(F)F)cc1N 149497972 523901773 /nfs/dbraw/zinc/90/17/73/523901773.db2.gz MOJQDGQMSMYUDN-UHFFFAOYSA-N 0 0 189.180 2.850 50 0 AFAARN Clc1ccc2c(c1Cl)CCN2 143888404 630254538 /nfs/dbraw/zinc/25/45/38/630254538.db2.gz KOKCBQMIPIZDIU-UHFFFAOYSA-N 0 0 188.057 2.961 50 0 AFAARN C=CSc1ccc(OC)cc1 3124490 630764028 /nfs/dbraw/zinc/76/40/28/630764028.db2.gz IZRBSJDGKUZDGD-UHFFFAOYSA-N 0 0 166.245 2.931 50 0 AFAARN Cc1cnn(-c2ccc3cc[nH]c3c2)c1 67883729 630829876 /nfs/dbraw/zinc/82/98/76/630829876.db2.gz RZKCRXHRXYDUQB-UHFFFAOYSA-N 0 0 197.241 2.662 50 0 AFAARN C[Si](C)(C)[C@H](CO)c1ccccc1 195836047 630846496 /nfs/dbraw/zinc/84/64/96/630846496.db2.gz CRJTTYGVPSXCRZ-LLVKDONJSA-N 0 0 194.350 2.640 50 0 AFAARN C[Si](C)(C)[C@@H](CO)c1ccccc1 195836044 630847138 /nfs/dbraw/zinc/84/71/38/630847138.db2.gz CRJTTYGVPSXCRZ-NSHDSACASA-N 0 0 194.350 2.640 50 0 AFAARN CCCCOC(=O)C1CCCC1 32217478 630854687 /nfs/dbraw/zinc/85/46/87/630854687.db2.gz IKCDCPXVBMDVFU-UHFFFAOYSA-N 0 0 170.252 2.520 50 0 AFAARN CCCC(O)=CC(=O)C1CCCCC1 61442233 630870994 /nfs/dbraw/zinc/87/09/94/630870994.db2.gz UBSYPNZXSFATLV-UHFFFAOYSA-N 0 0 196.290 2.895 50 0 AFAARN CC(C)CCN(C#N)CCC(C)C 232547794 630904698 /nfs/dbraw/zinc/90/46/98/630904698.db2.gz PUWVFPUIILEDNU-UHFFFAOYSA-N 0 0 182.311 2.862 50 0 AFAARN Cc1ccc2ccncc2c1F 950757259 631156511 /nfs/dbraw/zinc/15/65/11/631156511.db2.gz MWGPELNZMIEUGG-UHFFFAOYSA-N 0 0 161.179 2.682 50 0 AFAARN CCCC(=CC(=O)OC)CCC 96373424 631164623 /nfs/dbraw/zinc/16/46/23/631164623.db2.gz KRIVRZWZACFKEU-UHFFFAOYSA-N 0 0 170.252 2.686 50 0 AFAARN Cc1ccc2[nH]c(C)c(C=O)c2c1 4476161 525424835 /nfs/dbraw/zinc/42/48/35/525424835.db2.gz XZAZUQNNIBOTFY-UHFFFAOYSA-N 0 0 173.215 2.597 50 0 AFAARN C[C@H]1CCc2ccccc21 1670979 1224161281 /nfs/dbraw/zinc/16/12/81/1224161281.db2.gz FIPKSKMDTAQBDJ-QMMMGPOBSA-N 0 0 132.206 2.736 50 0 in-vitro AFAARN CC1(C)CNc2ccccc2OC1 62519833 1224171556 /nfs/dbraw/zinc/17/15/56/1224171556.db2.gz RNCUVETWYKRXGF-UHFFFAOYSA-N 0 0 177.247 2.517 50 0 AFAARN Cc1ccccc1-c1cc(C=O)c[nH]1 96304417 1224182064 /nfs/dbraw/zinc/18/20/64/1224182064.db2.gz RJYKMVCYIHLMBK-UHFFFAOYSA-N 0 0 185.226 2.803 50 0 AFAARN CC(F)(F)c1ccccc1C=O 197175816 1224205580 /nfs/dbraw/zinc/20/55/80/1224205580.db2.gz QZKIXYCJRKFXAE-UHFFFAOYSA-N 0 0 170.158 2.611 50 0 AFAARN Oc1cccc(-c2ccc(F)nc2)c1 206352436 1224215660 /nfs/dbraw/zinc/21/56/60/1224215660.db2.gz QYOACMNPGQZEDH-UHFFFAOYSA-N 0 0 189.189 2.593 50 0 AFAARN O=C1CCC=CCCCCC1 254290674 1224240654 /nfs/dbraw/zinc/24/06/54/1224240654.db2.gz CTKZAJHVNKRDOI-UHFFFAOYSA-N 0 0 152.237 2.856 50 0 in-vitro AFAARN COc1cccc(C(C)=O)c1Cl 84449251 525842515 /nfs/dbraw/zinc/84/25/15/525842515.db2.gz YNLYVRSMVSAKNW-UHFFFAOYSA-N 0 0 184.622 2.551 50 0 in-vitro AFAARN Cc1cccc(Cn2cc(C)cn2)c1 70823849 526265697 /nfs/dbraw/zinc/26/56/97/526265697.db2.gz SXVQUKIWHSRACP-UHFFFAOYSA-N 0 0 186.258 2.548 50 0 AFAARN O=C(C1CCCCC1)C1CCC1 83120285 526292849 /nfs/dbraw/zinc/29/28/49/526292849.db2.gz GEDPELRWZGAMNG-UHFFFAOYSA-N 0 0 166.264 2.936 50 0 AFAARN O[C@H](c1ccc(Cl)cc1)C(F)F 83137883 526300100 /nfs/dbraw/zinc/30/01/00/526300100.db2.gz JGZVFDXSUANZDW-SSDOTTSWSA-N 0 0 192.592 2.639 50 0 AFAARN Oc1ccc(Cl)c(N2CCCC2)c1 60238727 526346627 /nfs/dbraw/zinc/34/66/27/526346627.db2.gz RHGWPGMEKQRXRW-UHFFFAOYSA-N 0 0 197.665 2.646 50 0 AFAARN Fc1ccc(F)c2cnccc12 257968274 526351279 /nfs/dbraw/zinc/35/12/79/526351279.db2.gz HYDINNNEIGYBSW-UHFFFAOYSA-N 0 0 165.142 2.513 50 0 AFAARN Fc1ccc(N2CCCCC2)c(F)c1 74937753 526352567 /nfs/dbraw/zinc/35/25/67/526352567.db2.gz DZAKQIMUXDHLRT-UHFFFAOYSA-N 0 0 197.228 2.955 50 0 in-vitro AFAARN c1cnc2c(-c3ncc[nH]3)cccc2c1 104399682 526402810 /nfs/dbraw/zinc/40/28/10/526402810.db2.gz WILHDXZNJPWBJQ-UHFFFAOYSA-N 0 0 195.225 2.625 50 0 AFAARN Fc1nc(C(F)(F)F)ccc1Cl 85400384 526425662 /nfs/dbraw/zinc/42/56/62/526425662.db2.gz HNZQFODKWGWJPF-UHFFFAOYSA-N 0 0 199.534 2.893 50 0 AFAARN c1ccc2c(c1)CN=C1CCCCN12 101184668 526506547 /nfs/dbraw/zinc/50/65/47/526506547.db2.gz ZKLVFJUKMFBJLI-UHFFFAOYSA-N 0 0 186.258 2.589 50 0 AFAARN CC(=O)Nc1cc(C)c(C)cc1C 402241 526916207 /nfs/dbraw/zinc/91/62/07/526916207.db2.gz SWNMYEWTIFFJIV-UHFFFAOYSA-N 0 0 177.247 2.570 50 0 AFAARN Clc1cc(N2CCCCC2)ccn1 65337522 526928992 /nfs/dbraw/zinc/92/89/92/526928992.db2.gz HWFCCPYJDWCIPA-UHFFFAOYSA-N 0 0 196.681 2.725 50 0 in-vitro AFAARN Clc1ccc(N2CCCCC2)nc1 85316318 526956006 /nfs/dbraw/zinc/95/60/06/526956006.db2.gz SYOHZTMOLCAMKH-UHFFFAOYSA-N 0 0 196.681 2.725 50 0 AFAARN O=C1CCC(C2CCC2)CC1 259347491 526964165 /nfs/dbraw/zinc/96/41/65/526964165.db2.gz SVTUWKOIFTTYHI-UHFFFAOYSA-N 0 0 152.237 2.546 50 0 AFAARN Clc1nnc(Cl)c2occc12 8764128 527011713 /nfs/dbraw/zinc/01/17/13/527011713.db2.gz GSVXBMHCLBNTFF-UHFFFAOYSA-N 0 0 189.001 2.530 50 0 AFAARN CC(=O)Nc1cccc(Cl)c1C 403128 527061057 /nfs/dbraw/zinc/06/10/57/527061057.db2.gz NALGTKRTIJHBBK-UHFFFAOYSA-N 0 0 183.638 2.607 50 0 AFAARN CC(=O)Nc1ccccc1C(C)(C)C 1593164 527085589 /nfs/dbraw/zinc/08/55/89/527085589.db2.gz HNFBHUKCHBRSSD-UHFFFAOYSA-N 0 0 191.274 2.943 50 0 in-vitro AFAARN Nc1ccc2ccn(C(F)F)c2c1 307418203 527510110 /nfs/dbraw/zinc/51/01/10/527510110.db2.gz LZQMPJLYQTUYBB-UHFFFAOYSA-N 0 0 182.173 2.619 50 0 AFAARN Nc1cccc2ccn(C(F)F)c12 306385276 527523310 /nfs/dbraw/zinc/52/33/10/527523310.db2.gz BESYIEBGZSVQDU-UHFFFAOYSA-N 0 0 182.173 2.619 50 0 AFAARN O[C@@H](c1ccc(Cl)cc1)C(F)F 83137881 527665859 /nfs/dbraw/zinc/66/58/59/527665859.db2.gz JGZVFDXSUANZDW-ZETCQYMHSA-N 0 0 192.592 2.639 50 0 AFAARN CCCCCC(=O)C(C)C 1589673 528099518 /nfs/dbraw/zinc/09/95/18/528099518.db2.gz ODSKXCNVESXQCZ-UHFFFAOYSA-N 0 0 142.242 2.792 50 0 in-vitro AFAARN