smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Clc1ccc2ccccc2c1Cl ZINC000001575721 169024074 /nfs/dbraw/zinc/02/40/74/169024074.db2.gz MOXLHAPKZWTHEX-UHFFFAOYSA-N 0 0 197.064 4.147 10 0 AIAERN CC[C@@H](C)c1cccc2ccccc21 ZINC000001674258 571781510 /nfs/dbraw/zinc/78/15/10/571781510.db2.gz NDLQGVXBUFZFIX-LLVKDONJSA-N 0 0 184.282 4.353 10 0 AIAERN C[C@H]1CCC[C@H]1C1CCCCC1 ZINC000001680797 342957694 /nfs/dbraw/zinc/95/76/94/342957694.db2.gz XCXDPWLAQJIWCQ-CMPLNLGQSA-N 0 0 166.308 4.003 10 0 AIAERN C[C@@H]1CCC[C@H]1C1CCCCC1 ZINC000001680798 351294050 /nfs/dbraw/zinc/29/40/50/351294050.db2.gz XCXDPWLAQJIWCQ-ZYHUDNBSSA-N 0 0 166.308 4.003 10 0 AIAERN C[C@H]1CCC[C@@H]1C1CCCCC1 ZINC000001680799 342957597 /nfs/dbraw/zinc/95/75/97/342957597.db2.gz XCXDPWLAQJIWCQ-JQWIXIFHSA-N 0 0 166.308 4.003 10 0 AIAERN C[C@@H]1CCC[C@@H]1C1CCCCC1 ZINC000001680800 351294307 /nfs/dbraw/zinc/29/43/07/351294307.db2.gz XCXDPWLAQJIWCQ-PWSUYJOCSA-N 0 0 166.308 4.003 10 0 AIAERN CC(C)(C)c1cccc2ccccc21 ZINC000001711857 166387401 /nfs/dbraw/zinc/38/74/01/166387401.db2.gz SPLGZANLVHBDCC-UHFFFAOYSA-N 0 0 184.282 4.137 10 0 AIAERN c1ccc(CCC2CCCCC2)cc1 ZINC000001721503 171002416 /nfs/dbraw/zinc/00/24/16/171002416.db2.gz HYYFAYFMSHAWFA-UHFFFAOYSA-N 0 0 188.314 4.200 10 0 AIAERN CCCSP(C)SCCC ZINC000001845403 167024716 /nfs/dbraw/zinc/02/47/16/167024716.db2.gz HKDYILGABRVNTF-UHFFFAOYSA-N 0 0 196.321 4.215 10 0 AIAERN Clc1ccc2c(Cl)cccc2c1 ZINC000001852599 169023971 /nfs/dbraw/zinc/02/39/71/169023971.db2.gz CEDZMDSZTVUPSP-UHFFFAOYSA-N 0 0 197.064 4.147 10 0 AIAERN CCCc1c(C)ccc2ccccc21 ZINC000002003056 571790154 /nfs/dbraw/zinc/79/01/54/571790154.db2.gz BTYYGWOCMUPYPQ-UHFFFAOYSA-N 0 0 184.282 4.101 10 0 AIAERN CC(C)(C)c1cscc1C(C)(C)C ZINC000002011266 166386423 /nfs/dbraw/zinc/38/64/23/166386423.db2.gz MVJIADFSQHXQBL-UHFFFAOYSA-N 0 0 196.359 4.343 10 0 AIAERN CC(C)(C)c1ccsc1C(C)(C)C ZINC000002011267 166387266 /nfs/dbraw/zinc/38/72/66/166387266.db2.gz UGSHDMAFOIOKNY-UHFFFAOYSA-N 0 0 196.359 4.343 10 0 AIAERN Cc1cccc2c1[C@@H](C)c1ccccc1-2 ZINC000002018200 168879793 /nfs/dbraw/zinc/87/97/93/168879793.db2.gz BNGCFLDEAHJKPE-NSHDSACASA-N 0 0 194.277 4.127 10 0 AIAERN Cc1cccc(/C=C/c2ccccc2)c1 ZINC000002019352 168861794 /nfs/dbraw/zinc/86/17/94/168861794.db2.gz BRFDXZHUQCOPKE-ZHACJKMWSA-N 0 0 194.277 4.165 10 0 AIAERN Clc1cc2ccccc2cc1Cl ZINC000002038949 169021085 /nfs/dbraw/zinc/02/10/85/169021085.db2.gz SKGXUFZRYNGFJS-UHFFFAOYSA-N 0 0 197.064 4.147 10 0 AIAERN Clc1ccc2cccc(Cl)c2c1 ZINC000002038951 169023682 /nfs/dbraw/zinc/02/36/82/169023682.db2.gz VQBIYCQGHAHVPN-UHFFFAOYSA-N 0 0 197.064 4.147 10 0 AIAERN Cc1cccc2sc3ccccc3c21 ZINC000002040373 342968604 /nfs/dbraw/zinc/96/86/04/342968604.db2.gz HORCQSAKJDDBKB-UHFFFAOYSA-N 0 0 198.290 4.363 10 0 AIAERN FCCCCCCCCCCF ZINC000002040786 169079186 /nfs/dbraw/zinc/07/91/86/169079186.db2.gz ADWRJBGWKKLYBU-UHFFFAOYSA-N 0 0 178.266 4.046 10 0 AIAERN Cc1cccc(C)c1-c1ccsc1 ZINC000002392407 571798775 /nfs/dbraw/zinc/79/87/75/571798775.db2.gz HYFLPPWGPGEGDI-UHFFFAOYSA-N 0 0 188.295 4.032 10 0 AIAERN C/C=C/c1cc(C(C)C)ccc1C ZINC000002534718 166066379 /nfs/dbraw/zinc/06/63/79/166066379.db2.gz IRICXAFZMINCTB-AATRIKPKSA-N 0 0 174.287 4.152 10 0 AIAERN CC(C)CCC[C@@H]1CCC[C@H]1C ZINC000002545192 325596182 /nfs/dbraw/zinc/59/61/82/325596182.db2.gz YWCSZNJUSYMHHA-VXGBXAGGSA-N 0 0 168.324 4.249 10 0 AIAERN CC(C)CCCC(=O)CCCC(C)C ZINC000002563397 351312359 /nfs/dbraw/zinc/31/23/59/351312359.db2.gz GEDUSQFJZAKUOH-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CCCCc1ccccc1CCCC ZINC000002564075 571878273 /nfs/dbraw/zinc/87/82/73/571878273.db2.gz NMUWSGQKPAEPBA-UHFFFAOYSA-N 0 0 190.330 4.372 10 0 AIAERN CCCCCCC(CC)CC ZINC000002564112 342977182 /nfs/dbraw/zinc/97/71/82/342977182.db2.gz FKJSIWPQZCKMIL-UHFFFAOYSA-N 0 0 156.313 4.393 10 0 AIAERN CCCCCC[C@H](C)CCC ZINC000002564113 166857680 /nfs/dbraw/zinc/85/76/80/166857680.db2.gz DVWZNKLWPILULD-LLVKDONJSA-N 0 0 156.313 4.393 10 0 endogenous,in-man AIAERN CC(C)=CCC[C@H](C)CCCC(C)=O ZINC000002566914 574411904 /nfs/dbraw/zinc/41/19/04/574411904.db2.gz LGVYUZVANMHKHV-LBPRGKRZSA-N 0 0 196.334 4.128 10 0 endogenous,in-man AIAERN Cc1csc(-c2cc(C)cs2)c1 ZINC000002580742 571802515 /nfs/dbraw/zinc/80/25/15/571802515.db2.gz AZNMTBZCSAVEMZ-UHFFFAOYSA-N 0 0 194.324 4.093 10 0 AIAERN Cc1ccc(C)c2c(C)ccc(C)c12 ZINC000002583706 571802349 /nfs/dbraw/zinc/80/23/49/571802349.db2.gz DWUSGRRPJCRNCI-UHFFFAOYSA-N 0 0 184.282 4.073 10 0 AIAERN Cc1cc(C)c2cc(C)cc(C)c2c1 ZINC000002583707 168744244 /nfs/dbraw/zinc/74/42/44/168744244.db2.gz DJPXLDQUUDRRJC-UHFFFAOYSA-N 0 0 184.282 4.073 10 0 AIAERN Cc1cc(C)c2cc(C)c(C)cc2c1 ZINC000002583708 168743762 /nfs/dbraw/zinc/74/37/62/168743762.db2.gz WGYHLEAARAGHPX-UHFFFAOYSA-N 0 0 184.282 4.073 10 0 AIAERN Cc1cc(C)c2c(C)cc(C)cc2c1 ZINC000002583709 571801985 /nfs/dbraw/zinc/80/19/85/571801985.db2.gz XPWDLAAFZFWLKB-UHFFFAOYSA-N 0 0 184.282 4.073 10 0 AIAERN Cc1cc(C)c2c(C)ccc(C)c2c1 ZINC000002600038 571803750 /nfs/dbraw/zinc/80/37/50/571803750.db2.gz NQLZSSMYYULSFD-UHFFFAOYSA-N 0 0 184.282 4.073 10 0 AIAERN Cc1ccccc1[C@@H](C)c1ccccc1 ZINC000003599245 171009690 /nfs/dbraw/zinc/00/96/90/171009690.db2.gz AOWVXBUUWBOTKP-ZDUSSCGKSA-N 0 0 196.293 4.147 10 0 AIAERN Cc1ccccc1[C@H](C)c1ccccc1 ZINC000003599247 171009722 /nfs/dbraw/zinc/00/97/22/171009722.db2.gz AOWVXBUUWBOTKP-CYBMUJFWSA-N 0 0 196.293 4.147 10 0 AIAERN O=C1CCCCCCCCCCCC1 ZINC000003861233 169370551 /nfs/dbraw/zinc/37/05/51/169370551.db2.gz VHUGWUBIUBBUAF-UHFFFAOYSA-N 0 0 196.334 4.250 10 0 AIAERN CCCCCCc1cc(C)sc1C ZINC000004204058 342988389 /nfs/dbraw/zinc/98/83/89/342988389.db2.gz DUFPJSOXRHVDOV-UHFFFAOYSA-N 0 0 196.359 4.488 10 0 AIAERN Clc1cccc(-c2ccsc2)c1 ZINC000004299216 169024794 /nfs/dbraw/zinc/02/47/94/169024794.db2.gz MZRCBIFMLWNJQF-UHFFFAOYSA-N 0 0 194.686 4.069 10 0 AIAERN Clc1ccccc1-c1ccsc1 ZINC000004299223 169025488 /nfs/dbraw/zinc/02/54/88/169025488.db2.gz NHEQVRPKUABIPZ-UHFFFAOYSA-N 0 0 194.686 4.069 10 0 AIAERN CC(C)O[C@@H](C(C)C)C1CCCCC1 ZINC000005284854 171016273 /nfs/dbraw/zinc/01/62/73/171016273.db2.gz OAUASRWOPZGCOK-ZDUSSCGKSA-N 0 0 198.350 4.016 10 0 AIAERN CC(C)O[C@H](C(C)C)C1CCCCC1 ZINC000005285012 171016517 /nfs/dbraw/zinc/01/65/17/171016517.db2.gz OAUASRWOPZGCOK-CYBMUJFWSA-N 0 0 198.350 4.016 10 0 AIAERN Cc1cccc2c3cccc(C)c3oc21 ZINC000005782777 168879847 /nfs/dbraw/zinc/87/98/47/168879847.db2.gz PVBRAGJTHQZENQ-UHFFFAOYSA-N 0 0 196.249 4.203 10 0 AIAERN Cc1ccccc1-c1ccc(N=O)cc1 ZINC000005783149 343008276 /nfs/dbraw/zinc/00/82/76/343008276.db2.gz KKFVBXCVFMQDBI-UHFFFAOYSA-N 0 0 197.237 4.060 10 0 AIAERN c1ccc2c(c1)Cc1ccccc1N=N2 ZINC000005934851 571854860 /nfs/dbraw/zinc/85/48/60/571854860.db2.gz MEQHTAQVHGSNOX-UHFFFAOYSA-N 0 0 194.237 4.006 10 0 AIAERN c1cc2c3ccccc3sc2s1 ZINC000005948924 571854963 /nfs/dbraw/zinc/85/49/63/571854963.db2.gz CCOBYENKQAYWJO-UHFFFAOYSA-N 0 0 190.292 4.116 10 0 AIAERN CC(C)=CCC[C@@H](C)CCCC(C)=O ZINC000006020524 574412666 /nfs/dbraw/zinc/41/26/66/574412666.db2.gz LGVYUZVANMHKHV-GFCCVEGCSA-N 0 0 196.334 4.128 10 0 endogenous,in-man AIAERN Cc1cc(C)cc(Oc2ccccc2)c1 ZINC000006069933 168745182 /nfs/dbraw/zinc/74/51/82/168745182.db2.gz AQPZTEIAYGPWGS-UHFFFAOYSA-N 0 0 198.265 4.096 10 0 AIAERN c1scc2c1sc1cscc12 ZINC000006091523 571861250 /nfs/dbraw/zinc/86/12/50/571861250.db2.gz ROZYMPBUMVSVHM-UHFFFAOYSA-N 0 0 196.321 4.178 10 0 AIAERN CCC/C=C\c1ccc2ccccc2n1 ZINC000014649571 573873472 /nfs/dbraw/zinc/87/34/72/573873472.db2.gz ZAPKXDJGBCUUKL-YWEYNIOJSA-N 0 0 197.281 4.048 10 0 AIAERN CC/C=C\CCCCCCC[C@H](C)O ZINC000014772197 571758384 /nfs/dbraw/zinc/75/83/84/571758384.db2.gz UQVARQDMXOJMSY-ZFDPJTLLSA-N 0 0 198.350 4.064 10 0 AIAERN CCCCCC(=O)[C@@H](CC)CCCC ZINC000015205801 166848471 /nfs/dbraw/zinc/84/84/71/166848471.db2.gz KALOYZXPKPLLLM-LBPRGKRZSA-N 0 0 198.350 4.352 10 0 AIAERN CCCCCC(=O)[C@H](CC)CCCC ZINC000015205804 166848143 /nfs/dbraw/zinc/84/81/43/166848143.db2.gz KALOYZXPKPLLLM-GFCCVEGCSA-N 0 0 198.350 4.352 10 0 AIAERN Clc1cccc(-c2cccs2)c1 ZINC000016947495 169025240 /nfs/dbraw/zinc/02/52/40/169025240.db2.gz QOYCSQBDTFMQSG-UHFFFAOYSA-N 0 0 194.686 4.069 10 0 AIAERN Clc1ccccc1-c1cccs1 ZINC000016947498 169025786 /nfs/dbraw/zinc/02/57/86/169025786.db2.gz BJLWBKMRZHPCDV-UHFFFAOYSA-N 0 0 194.686 4.069 10 0 AIAERN CCCCNc1ccccc1C(C)C ZINC000020012196 572206532 /nfs/dbraw/zinc/20/65/32/572206532.db2.gz KSDMWVZGWCGEIB-UHFFFAOYSA-N 0 0 191.318 4.022 10 0 AIAERN CCCC(CCC)Nc1ccccc1 ZINC000020562906 166836107 /nfs/dbraw/zinc/83/61/07/166836107.db2.gz RRMGNBDOZPEPJL-UHFFFAOYSA-N 0 0 191.318 4.067 10 0 AIAERN CCCCc1oc2ccccc2c1C ZINC000027548771 166932405 /nfs/dbraw/zinc/93/24/05/166932405.db2.gz NUNWCFTXSDTXSI-UHFFFAOYSA-N 0 0 188.270 4.084 10 0 AIAERN CCC/C=C/c1ccc2ccccc2n1 ZINC000028002790 171183736 /nfs/dbraw/zinc/18/37/36/171183736.db2.gz ZAPKXDJGBCUUKL-XBXARRHUSA-N 0 0 197.281 4.048 10 0 biogenic,in-vitro AIAERN Cc1cccc(Nc2ccccc2)c1C ZINC000028264354 168869339 /nfs/dbraw/zinc/86/93/39/168869339.db2.gz MRPZLXMWCIWOGP-UHFFFAOYSA-N 0 0 197.281 4.047 10 0 AIAERN CC[C@@H](C)c1cccc(C(C)C)c1O ZINC000028766842 167497499 /nfs/dbraw/zinc/49/74/99/167497499.db2.gz NMTCMJXRNZCLIH-SNVBAGLBSA-N 0 0 192.302 4.029 10 0 AIAERN CC[C@H](C)c1cccc(C(C)C)c1O ZINC000028766845 167633247 /nfs/dbraw/zinc/63/32/47/167633247.db2.gz NMTCMJXRNZCLIH-JTQLQIEISA-N 0 0 192.302 4.029 10 0 AIAERN CCCCc1ccc(CC(C)C)s1 ZINC000032192002 325598743 /nfs/dbraw/zinc/59/87/43/325598743.db2.gz HJCWKWZVISNUOT-UHFFFAOYSA-N 0 0 196.359 4.289 10 0 AIAERN CCc1cc2cc(C)cc(C)c2s1 ZINC000032220355 571971047 /nfs/dbraw/zinc/97/10/47/571971047.db2.gz SEUHVQFYOBCERO-UHFFFAOYSA-N 0 0 190.311 4.081 10 0 AIAERN CC(C)(C)c1csc(C(C)(C)C)c1 ZINC000032221818 166387583 /nfs/dbraw/zinc/38/75/83/166387583.db2.gz UAEOZSDBIPKLPV-UHFFFAOYSA-N 0 0 196.359 4.343 10 0 AIAERN c1cc2c(cc3cccccc2-3)s1 ZINC000032222523 571974379 /nfs/dbraw/zinc/97/43/79/571974379.db2.gz JNNXZFACGNFOPF-UHFFFAOYSA-N 0 0 184.263 4.006 10 0 AIAERN c1cc2c3ccsc3ccc2s1 ZINC000032224225 571974747 /nfs/dbraw/zinc/97/47/47/571974747.db2.gz CRUIOQJBPNKOJG-UHFFFAOYSA-N 0 0 190.292 4.116 10 0 AIAERN COCCCCC(C)=C1CCCCC1 ZINC000033611109 168151684 /nfs/dbraw/zinc/15/16/84/168151684.db2.gz XPBFRLBRISUWSP-UHFFFAOYSA-N 0 0 196.334 4.084 10 0 AIAERN C=Cc1cccc(Oc2ccccc2)c1 ZINC000033978618 166223110 /nfs/dbraw/zinc/22/31/10/166223110.db2.gz QDCUAHOXDLTZCU-UHFFFAOYSA-N 0 0 196.249 4.122 10 0 AIAERN CCCCCCSc1ccccc1 ZINC000034076344 343109908 /nfs/dbraw/zinc/10/99/08/343109908.db2.gz DOHLZBMKORLTKE-UHFFFAOYSA-N 0 0 194.343 4.359 10 0 AIAERN Cc1cc(-c2ccccc2)sc1C ZINC000034275740 572070083 /nfs/dbraw/zinc/07/00/83/572070083.db2.gz OQQWUYVWSWBYEQ-UHFFFAOYSA-N 0 0 188.295 4.032 10 0 AIAERN Cc1ccc(CSC(C)(C)C)cc1 ZINC000034326744 343116587 /nfs/dbraw/zinc/11/65/87/343116587.db2.gz VCNOJBWJNNIOJE-UHFFFAOYSA-N 0 0 194.343 4.027 10 0 AIAERN CCc1ccsc1-c1cccs1 ZINC000034346378 572075693 /nfs/dbraw/zinc/07/56/93/572075693.db2.gz NEAKJQNYAACPQW-UHFFFAOYSA-N 0 0 194.324 4.039 10 0 AIAERN CC(C)(C)c1ccc2sccc2c1 ZINC000034402887 343118124 /nfs/dbraw/zinc/11/81/24/343118124.db2.gz PIEDRQBNWAWCDI-UHFFFAOYSA-N 0 0 190.311 4.199 10 0 AIAERN CCC(C)(C)CC(=O)CC(C)(C)CC ZINC000034480759 571959299 /nfs/dbraw/zinc/95/92/99/571959299.db2.gz OOTYQYRKNHGWSD-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN C/C=C/CSc1ccc(Cl)cc1 ZINC000034581518 572095330 /nfs/dbraw/zinc/09/53/30/572095330.db2.gz HJCXMNIMRKILDB-NSCUHMNNSA-N 0 0 198.718 4.008 10 0 AIAERN CC[C@@H](C)c1ccc(NC(C)C)cc1 ZINC000035023378 167496542 /nfs/dbraw/zinc/49/65/42/167496542.db2.gz IJNJQFVIBGILKL-LLVKDONJSA-N 0 0 191.318 4.020 10 0 AIAERN CC[C@H](C)c1ccc(NC(C)C)cc1 ZINC000035023381 572118834 /nfs/dbraw/zinc/11/88/34/572118834.db2.gz IJNJQFVIBGILKL-NSHDSACASA-N 0 0 191.318 4.020 10 0 AIAERN Cc1ccc(C)n1C1CCCCCC1 ZINC000035120227 572123148 /nfs/dbraw/zinc/12/31/48/572123148.db2.gz XQOWNSLTBYKDTR-UHFFFAOYSA-N 0 0 191.318 4.000 10 0 AIAERN CC[C@@H](C)Nc1ccc2ccccc2c1 ZINC000035732560 572032824 /nfs/dbraw/zinc/03/28/24/572032824.db2.gz QYGPPFBXBALWSQ-LLVKDONJSA-N 0 0 199.297 4.050 10 0 AIAERN CC[C@H](C)Nc1ccc2ccccc2c1 ZINC000035732561 572034063 /nfs/dbraw/zinc/03/40/63/572034063.db2.gz QYGPPFBXBALWSQ-NSHDSACASA-N 0 0 199.297 4.050 10 0 AIAERN C[C@H](SC(C)(C)C)c1ccccc1 ZINC000036419390 343144839 /nfs/dbraw/zinc/14/48/39/343144839.db2.gz COKXULXDMKOCFP-JTQLQIEISA-N 0 0 194.343 4.279 10 0 AIAERN C[C@@H](SC(C)(C)C)c1ccccc1 ZINC000036419391 343145032 /nfs/dbraw/zinc/14/50/32/343145032.db2.gz COKXULXDMKOCFP-SNVBAGLBSA-N 0 0 194.343 4.279 10 0 AIAERN Clc1sccc1-c1ccccc1 ZINC000036438494 169027437 /nfs/dbraw/zinc/02/74/37/169027437.db2.gz MWNKQGDEDAEHSQ-UHFFFAOYSA-N 0 0 194.686 4.069 10 0 AIAERN CCCCCC[C@@H](C)SCC ZINC000037627054 571788795 /nfs/dbraw/zinc/78/87/95/571788795.db2.gz HABNNQPQPPNJHR-SNVBAGLBSA-N 0 0 174.353 4.098 10 0 AIAERN Cc1c2ccccc2oc1C(C)(C)C ZINC000038416368 571847670 /nfs/dbraw/zinc/84/76/70/571847670.db2.gz ZVQBVSCNXOXQBJ-UHFFFAOYSA-N 0 0 188.270 4.039 10 0 AIAERN CCCC[C@H](CC)COC(C)(C)C ZINC000038635391 343189943 /nfs/dbraw/zinc/18/99/43/343189943.db2.gz JATPQYIRMHQKTK-NSHDSACASA-N 0 0 186.339 4.018 10 0 AIAERN CC(C)(C)S/C=C/c1ccccc1 ZINC000038876480 343191580 /nfs/dbraw/zinc/19/15/80/343191580.db2.gz DORDIOUISNFCLI-MDZDMXLPSA-N 0 0 192.327 4.189 10 0 AIAERN CCCCCSc1ccc(F)cc1 ZINC000039193246 343205991 /nfs/dbraw/zinc/20/59/91/343205991.db2.gz AAJGVLKETUFWTL-UHFFFAOYSA-N 0 0 198.306 4.108 10 0 AIAERN CCCC[C@@H](C)O[C@@H](C)CCCC ZINC000039224663 343206696 /nfs/dbraw/zinc/20/66/96/343206696.db2.gz ISHWBOYFJXKDGB-TXEJJXNPSA-N 0 0 186.339 4.160 10 0 AIAERN CCCC[C@H](C)O[C@@H](C)CCCC ZINC000039224664 343206703 /nfs/dbraw/zinc/20/67/03/343206703.db2.gz ISHWBOYFJXKDGB-RYUDHWBXSA-N 0 0 186.339 4.160 10 0 AIAERN CCCC[C@@H](C)O[C@H](C)CCCC ZINC000039224665 343206811 /nfs/dbraw/zinc/20/68/11/343206811.db2.gz ISHWBOYFJXKDGB-VXGBXAGGSA-N 0 0 186.339 4.160 10 0 AIAERN CC(C)(C)c1oc2ccccc2p1 ZINC000039252230 166389843 /nfs/dbraw/zinc/38/98/43/166389843.db2.gz KANHKUPZQLUSMQ-UHFFFAOYSA-N 0 0 192.198 4.310 10 0 AIAERN CC(C)c1ccc(-c2ccccc2)o1 ZINC000039262466 343208948 /nfs/dbraw/zinc/20/89/48/343208948.db2.gz YGXIUPROSBDDDI-UHFFFAOYSA-N 0 0 186.254 4.070 10 0 AIAERN Cc1cc(C)cc(Nc2ccccc2)c1 ZINC000039279326 343209830 /nfs/dbraw/zinc/20/98/30/343209830.db2.gz TZYVCXHUVQKNIK-UHFFFAOYSA-N 0 0 197.281 4.047 10 0 AIAERN CCCCP(CCCC)OCC ZINC000039280427 571920191 /nfs/dbraw/zinc/92/01/91/571920191.db2.gz BACGWSQQIAEILW-UHFFFAOYSA-N 0 0 190.267 4.020 10 0 AIAERN Cc1cscc1-c1cscc1C ZINC000039643199 571935676 /nfs/dbraw/zinc/93/56/76/571935676.db2.gz OWHZOYRTUKDYLI-UHFFFAOYSA-N 0 0 194.324 4.093 10 0 AIAERN CCCCCC[C@@H](C)n1cccc1 ZINC000042207664 572008876 /nfs/dbraw/zinc/00/88/76/572008876.db2.gz RAFNBRSOXRLUMB-GFCCVEGCSA-N 0 0 179.307 4.020 10 0 AIAERN CCCCCC[C@H](C)n1cccc1 ZINC000042207667 572008142 /nfs/dbraw/zinc/00/81/42/572008142.db2.gz RAFNBRSOXRLUMB-LBPRGKRZSA-N 0 0 179.307 4.020 10 0 AIAERN CCCC[C@@H](CC)CCC(=O)CCC ZINC000043455602 166915388 /nfs/dbraw/zinc/91/53/88/166915388.db2.gz VOSCRQIZHGHWGM-GFCCVEGCSA-N 0 0 198.350 4.352 10 0 AIAERN CCCC[C@H](CC)CCC(=O)CCC ZINC000043455604 166923572 /nfs/dbraw/zinc/92/35/72/166923572.db2.gz VOSCRQIZHGHWGM-LBPRGKRZSA-N 0 0 198.350 4.352 10 0 AIAERN CCCC[C@@H](CC)CCC(=O)C(C)C ZINC000043455609 573816011 /nfs/dbraw/zinc/81/60/11/573816011.db2.gz GYEYJLDKAAXUPP-GFCCVEGCSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)CCC(=O)C(C)C ZINC000043455611 573816673 /nfs/dbraw/zinc/81/66/73/573816673.db2.gz GYEYJLDKAAXUPP-LBPRGKRZSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](CC)C[C@@H](CC)C(C)=O ZINC000043455620 573816189 /nfs/dbraw/zinc/81/61/89/573816189.db2.gz FVUGARZRMZUMLF-CHWSQXEVSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)C[C@@H](CC)C(C)=O ZINC000043455622 573812553 /nfs/dbraw/zinc/81/25/53/573812553.db2.gz FVUGARZRMZUMLF-QWHCGFSZSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](CC)C[C@H](CC)C(C)=O ZINC000043455624 573812961 /nfs/dbraw/zinc/81/29/61/573812961.db2.gz FVUGARZRMZUMLF-OLZOCXBDSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)C[C@H](CC)C(C)=O ZINC000043455625 573811836 /nfs/dbraw/zinc/81/18/36/573811836.db2.gz FVUGARZRMZUMLF-STQMWFEESA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](CC)CC(=O)CC(C)C ZINC000043456201 573816709 /nfs/dbraw/zinc/81/67/09/573816709.db2.gz MNLVAWSRJPXTCX-GFCCVEGCSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)CC(=O)CC(C)C ZINC000043456203 573815532 /nfs/dbraw/zinc/81/55/32/573815532.db2.gz MNLVAWSRJPXTCX-LBPRGKRZSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](CC)CC(=O)C(C)(C)C ZINC000043456228 166914456 /nfs/dbraw/zinc/91/44/56/166914456.db2.gz APUIMUGXIPVZGS-LLVKDONJSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)CC(=O)C(C)(C)C ZINC000043456230 573812409 /nfs/dbraw/zinc/81/24/09/573812409.db2.gz APUIMUGXIPVZGS-NSHDSACASA-N 0 0 198.350 4.208 10 0 AIAERN CCCCCC[C@@H]1CCCCCC1=O ZINC000043650098 573850748 /nfs/dbraw/zinc/85/07/48/573850748.db2.gz YRXKAXHMMOGFSO-GFCCVEGCSA-N 0 0 196.334 4.106 10 0 AIAERN CCCCCC[C@H]1CCCCCC1=O ZINC000043650099 573855581 /nfs/dbraw/zinc/85/55/81/573855581.db2.gz YRXKAXHMMOGFSO-LBPRGKRZSA-N 0 0 196.334 4.106 10 0 AIAERN CCCC[C@@H](CC)COC(C)(C)C ZINC000044712495 343268077 /nfs/dbraw/zinc/26/80/77/343268077.db2.gz JATPQYIRMHQKTK-LLVKDONJSA-N 0 0 186.339 4.018 10 0 AIAERN CCCC1CCC(n2cccc2)CC1 ZINC000049546856 572776864 /nfs/dbraw/zinc/77/68/64/572776864.db2.gz JIIFKSPOIZYKEI-UHFFFAOYSA-N 0 0 191.318 4.020 10 0 AIAERN Cc1ccc2ccc(C(F)F)cc2c1 ZINC000059022569 343341876 /nfs/dbraw/zinc/34/18/76/343341876.db2.gz YVBKJASTNAAVMF-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN CCCCC[C@@H](CC)C(C)C ZINC000059072587 572964311 /nfs/dbraw/zinc/96/43/11/572964311.db2.gz ITDXDXCBDQBZEB-LLVKDONJSA-N 0 0 156.313 4.249 10 0 AIAERN CC/C=C(\CC)C1=Cc2ccccc2C1 ZINC000059377658 572969424 /nfs/dbraw/zinc/96/94/24/572969424.db2.gz WCBGRJMMAUXKFC-KPKJPENVSA-N 0 0 198.309 4.373 10 0 AIAERN C=Cc1ccc(CCCCC)cc1 ZINC000059520330 166223352 /nfs/dbraw/zinc/22/33/52/166223352.db2.gz ADOYKPDOFQXKEF-UHFFFAOYSA-N 0 0 174.287 4.062 10 0 AIAERN C=Cc1ccc(CCCCCC)cc1 ZINC000059520334 572973858 /nfs/dbraw/zinc/97/38/58/572973858.db2.gz LCNAQVGAHQVWIN-UHFFFAOYSA-N 0 0 188.314 4.452 10 0 AIAERN CC(C)C[C@H](C(C)C)C(C)(C)C ZINC000059978387 572003211 /nfs/dbraw/zinc/00/32/11/572003211.db2.gz GZFAXOCUKPGWEA-LLVKDONJSA-N 0 0 170.340 4.351 10 0 AIAERN c1ccc2cc(C3CCC3)ccc2c1 ZINC000059997388 343349538 /nfs/dbraw/zinc/34/95/38/343349538.db2.gz CIBBPFYXZBCTEY-UHFFFAOYSA-N 0 0 182.266 4.107 10 0 AIAERN CC[C@@H](C)c1ccc(C(C)C)cc1 ZINC000060097714 167495976 /nfs/dbraw/zinc/49/59/76/167495976.db2.gz WBPYBTVCZVWARQ-LLVKDONJSA-N 0 0 176.303 4.324 10 0 AIAERN Fc1cccc(C2CCCCC2)c1F ZINC000060194881 169086104 /nfs/dbraw/zinc/08/61/04/169086104.db2.gz XELHHMISCUKVMY-UHFFFAOYSA-N 0 0 196.240 4.013 10 0 AIAERN C1=C(C2CCCCC2)CCCC1 ZINC000066377883 166072898 /nfs/dbraw/zinc/07/28/98/166072898.db2.gz RFFCUDDJJDOFLS-UHFFFAOYSA-N 0 0 164.292 4.067 10 0 AIAERN Cl/C=C/c1cccc2ccccc12 ZINC000067738080 572120435 /nfs/dbraw/zinc/12/04/35/572120435.db2.gz UIDVZWDKCQEJNG-CMDGGOBGSA-N 0 0 188.657 4.049 10 0 AIAERN Cl/C=C/c1ccc(/C=C/Cl)cc1 ZINC000067738082 572120525 /nfs/dbraw/zinc/12/05/25/572120525.db2.gz WNGOALYTPHGNAE-KQQUZDAGSA-N 0 0 199.080 4.106 10 0 AIAERN CCCC[C@@H](CC)Nc1ccccc1 ZINC000068985223 572014348 /nfs/dbraw/zinc/01/43/48/572014348.db2.gz ZKTRIYGKGQPMBU-GFCCVEGCSA-N 0 0 191.318 4.067 10 0 AIAERN CCCC[C@H](CC)Nc1ccccc1 ZINC000068985226 572013336 /nfs/dbraw/zinc/01/33/36/572013336.db2.gz ZKTRIYGKGQPMBU-LBPRGKRZSA-N 0 0 191.318 4.067 10 0 AIAERN Cc1ccc(C)n1[C@@H](C)CCC(C)C ZINC000070183973 572192717 /nfs/dbraw/zinc/19/27/17/572192717.db2.gz PLMXFHBIKLSAOH-NSHDSACASA-N 0 0 193.334 4.102 10 0 AIAERN Cc1ccc(C)n1[C@H](C)CCC(C)C ZINC000070183974 572192769 /nfs/dbraw/zinc/19/27/69/572192769.db2.gz PLMXFHBIKLSAOH-LLVKDONJSA-N 0 0 193.334 4.102 10 0 AIAERN CCCC[C@@H](CC)CCCC(=O)CC ZINC000070739162 571748199 /nfs/dbraw/zinc/74/81/99/571748199.db2.gz HUIXKIVNIOVVEE-GFCCVEGCSA-N 0 0 198.350 4.352 10 0 AIAERN CCCC[C@H](CC)CCCC(=O)CC ZINC000070739163 571747286 /nfs/dbraw/zinc/74/72/86/571747286.db2.gz HUIXKIVNIOVVEE-LBPRGKRZSA-N 0 0 198.350 4.352 10 0 AIAERN CCCC(=O)CCCC1CCCCC1 ZINC000070739387 571884406 /nfs/dbraw/zinc/88/44/06/571884406.db2.gz NIAIZZPYPKYOBZ-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CCC[C@@H](C)CCCC(=O)C(C)(C)C ZINC000070740056 571748777 /nfs/dbraw/zinc/74/87/77/571748777.db2.gz IEEYZQDRMDPFDZ-LLVKDONJSA-N 0 0 198.350 4.208 10 0 AIAERN CCC[C@H](C)CCCC(=O)C(C)(C)C ZINC000070740058 571748650 /nfs/dbraw/zinc/74/86/50/571748650.db2.gz IEEYZQDRMDPFDZ-NSHDSACASA-N 0 0 198.350 4.208 10 0 AIAERN CC(C)(C)CCCCC(=O)C(C)(C)C ZINC000070740068 571748714 /nfs/dbraw/zinc/74/87/14/571748714.db2.gz IFFPHCRNMALSKZ-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CCCCC[C@@H](C)n1c(C)ccc1C ZINC000071084559 571768292 /nfs/dbraw/zinc/76/82/92/571768292.db2.gz ANUNXDOLIMMZPH-LLVKDONJSA-N 0 0 193.334 4.246 10 0 AIAERN CCCCC[C@H](C)n1c(C)ccc1C ZINC000071084560 571769683 /nfs/dbraw/zinc/76/96/83/571769683.db2.gz ANUNXDOLIMMZPH-NSHDSACASA-N 0 0 193.334 4.246 10 0 AIAERN CC1C(C)(C)[C@H]2CCCC[C@@H]2C1(C)C ZINC000071614666 572863224 /nfs/dbraw/zinc/86/32/24/572863224.db2.gz TUALLFJCLUYJEN-RYUDHWBXSA-N 0 0 194.362 4.495 10 0 AIAERN CC1C(C)(C)[C@@H]2CCCC[C@H]2C1(C)C ZINC000071614667 572864281 /nfs/dbraw/zinc/86/42/81/572864281.db2.gz TUALLFJCLUYJEN-VXGBXAGGSA-N 0 0 194.362 4.495 10 0 AIAERN CC1=CC2=CC=CC(=C1)CCCCC2 ZINC000071786361 572586183 /nfs/dbraw/zinc/58/61/83/572586183.db2.gz HRYYMWDOWXUTFA-UHFFFAOYSA-N 0 0 186.298 4.319 10 0 AIAERN CC[C@@H]1CC(C)(C)c2ccc(C)cc21 ZINC000071787104 572868361 /nfs/dbraw/zinc/86/83/61/572868361.db2.gz RZWZJBAHOAWLCM-LLVKDONJSA-N 0 0 188.314 4.170 10 0 AIAERN CC[C@H]1CC(C)(C)c2ccc(C)cc21 ZINC000071787105 572868255 /nfs/dbraw/zinc/86/82/55/572868255.db2.gz RZWZJBAHOAWLCM-NSHDSACASA-N 0 0 188.314 4.170 10 0 AIAERN CC(C)C1CCC(C(F)(F)F)CC1 ZINC000071791926 573891654 /nfs/dbraw/zinc/89/16/54/573891654.db2.gz HHCGYESIUPXICQ-UHFFFAOYSA-N 0 0 194.240 4.011 10 0 AIAERN Cc1ccccc1/C=C\c1ccccc1 ZINC000072099093 168883172 /nfs/dbraw/zinc/88/31/72/168883172.db2.gz PEBXLTUWFWEWGV-QXMHVHEDSA-N 0 0 194.277 4.165 10 0 AIAERN Cc1ccc(/C=C\c2ccccc2)cc1 ZINC000072099094 573682439 /nfs/dbraw/zinc/68/24/39/573682439.db2.gz MDRVHDXASYPUCB-QXMHVHEDSA-N 0 0 194.277 4.165 10 0 AIAERN C[C@H](c1ccccc1)C1CCCCC1 ZINC000072233175 572652140 /nfs/dbraw/zinc/65/21/40/572652140.db2.gz HNBJZFPJDFJMLP-GFCCVEGCSA-N 0 0 188.314 4.370 10 0 AIAERN C1=CC23C=CCC2(C1)CCCCCC3 ZINC000073822626 166074663 /nfs/dbraw/zinc/07/46/63/166074663.db2.gz XAEROPBATSNICS-UHFFFAOYSA-N 0 0 188.314 4.233 10 0 AIAERN CC(C)c1c(Cl)cccc1Cl ZINC000075838918 573706298 /nfs/dbraw/zinc/70/62/98/573706298.db2.gz DIEDNWZQIIEMKF-UHFFFAOYSA-N 0 0 189.085 4.117 10 0 AIAERN CC(C)c1cccc(Cl)c1Cl ZINC000075838920 171115214 /nfs/dbraw/zinc/11/52/14/171115214.db2.gz NYCKJGRASIXRFK-UHFFFAOYSA-N 0 0 189.085 4.117 10 0 AIAERN CC(C)c1ccc(C2CCCC2)cc1 ZINC000075839311 572902757 /nfs/dbraw/zinc/90/27/57/572902757.db2.gz XWTJXMYWZMYXNX-UHFFFAOYSA-N 0 0 188.314 4.468 10 0 AIAERN Cc1cc(C)c(C2CCCC2)c(C)c1 ZINC000075840546 573707160 /nfs/dbraw/zinc/70/71/60/573707160.db2.gz VDTIPDYCFGOGAE-UHFFFAOYSA-N 0 0 188.314 4.269 10 0 AIAERN Cc1c(Cl)cccc1C1CCCC1 ZINC000075840565 572903631 /nfs/dbraw/zinc/90/36/31/572903631.db2.gz NHFAPIDSLYZVHE-UHFFFAOYSA-N 0 0 194.705 4.306 10 0 AIAERN Cc1ccc(Cl)cc1C1CCCC1 ZINC000075840568 572903576 /nfs/dbraw/zinc/90/35/76/572903576.db2.gz RTWZKBHGDQZOMQ-UHFFFAOYSA-N 0 0 194.705 4.306 10 0 AIAERN CC(C)c1ccccc1C1CCCC1 ZINC000075841053 171114995 /nfs/dbraw/zinc/11/49/95/171114995.db2.gz RSLUYJYCYVQSDK-UHFFFAOYSA-N 0 0 188.314 4.468 10 0 AIAERN Cc1cccc(C2CCCCC2)c1F ZINC000075841078 572903861 /nfs/dbraw/zinc/90/38/61/572903861.db2.gz VCJSBUOXZJEDKA-UHFFFAOYSA-N 0 0 192.277 4.182 10 0 AIAERN Cc1ccc(F)c(C2CCCCC2)c1 ZINC000075841080 572903448 /nfs/dbraw/zinc/90/34/48/572903448.db2.gz JAHUWDYOFTXKRY-UHFFFAOYSA-N 0 0 192.277 4.182 10 0 AIAERN Fc1ccc(F)c(C2CCCCC2)c1 ZINC000075841082 572903769 /nfs/dbraw/zinc/90/37/69/572903769.db2.gz OZYAXROGMQQLNT-UHFFFAOYSA-N 0 0 196.240 4.013 10 0 AIAERN Fc1ccc(C2CCCCC2)c(F)c1 ZINC000075841084 572902997 /nfs/dbraw/zinc/90/29/97/572902997.db2.gz XRHHTECWNCAFRR-UHFFFAOYSA-N 0 0 196.240 4.013 10 0 AIAERN Fc1cccc(F)c1C1CCCCC1 ZINC000075841086 169086676 /nfs/dbraw/zinc/08/66/76/169086676.db2.gz AWMGAVCHGOPEAD-UHFFFAOYSA-N 0 0 196.240 4.013 10 0 AIAERN Cc1cccc(C)c1C1CCCCC1 ZINC000075841146 168863194 /nfs/dbraw/zinc/86/31/94/168863194.db2.gz PSHNPTLDAYUIBE-UHFFFAOYSA-N 0 0 188.314 4.351 10 0 AIAERN Cc1ccc(C2CCCCC2)cc1C ZINC000075841147 343578144 /nfs/dbraw/zinc/57/81/44/343578144.db2.gz RIFYDCDZQDTMDB-UHFFFAOYSA-N 0 0 188.314 4.351 10 0 AIAERN Clc1ccccc1C1CCCCC1 ZINC000075841158 169024899 /nfs/dbraw/zinc/02/48/99/169024899.db2.gz UIWDLAFRKXWERN-UHFFFAOYSA-N 0 0 194.705 4.388 10 0 AIAERN Clc1cccc(C2CCCCC2)c1 ZINC000075841160 169024671 /nfs/dbraw/zinc/02/46/71/169024671.db2.gz OTNQSMUJXLNDSM-UHFFFAOYSA-N 0 0 194.705 4.388 10 0 AIAERN c1cc2cc(C3CCCCC3)ccc2[nH]1 ZINC000075841162 572902293 /nfs/dbraw/zinc/90/22/93/572902293.db2.gz QLGVPOKOQQAAPZ-UHFFFAOYSA-N 0 0 199.297 4.216 10 0 AIAERN Cc1ccc(C)c(C2CCCCC2)c1 ZINC000075841570 573706681 /nfs/dbraw/zinc/70/66/81/573706681.db2.gz LYNSOOOSOOMGPF-UHFFFAOYSA-N 0 0 188.314 4.351 10 0 AIAERN Cc1ccc(C2CCCCC2)c(C)c1 ZINC000075841572 572903761 /nfs/dbraw/zinc/90/37/61/572903761.db2.gz AGLWOTGIKIGSJD-UHFFFAOYSA-N 0 0 188.314 4.351 10 0 AIAERN Cc1cccc(C2CCCCC2)c1C ZINC000075841578 573706923 /nfs/dbraw/zinc/70/69/23/573706923.db2.gz KQBAQFISKZGHIK-UHFFFAOYSA-N 0 0 188.314 4.351 10 0 AIAERN Cc1ccc([C@@H](C)c2ccccc2)cc1 ZINC000075841704 572902054 /nfs/dbraw/zinc/90/20/54/572902054.db2.gz BOKDBSJFKVOFBS-ZDUSSCGKSA-N 0 0 196.293 4.147 10 0 AIAERN Cc1ccc([C@H](C)c2ccccc2)cc1 ZINC000075841706 572906398 /nfs/dbraw/zinc/90/63/98/572906398.db2.gz BOKDBSJFKVOFBS-CYBMUJFWSA-N 0 0 196.293 4.147 10 0 AIAERN Cc1cccc([C@@H](C)c2ccccc2)c1 ZINC000075841709 573705211 /nfs/dbraw/zinc/70/52/11/573705211.db2.gz VVLCULKJFSUPHN-ZDUSSCGKSA-N 0 0 196.293 4.147 10 0 AIAERN Cc1cccc([C@H](C)c2ccccc2)c1 ZINC000075841712 168874645 /nfs/dbraw/zinc/87/46/45/168874645.db2.gz VVLCULKJFSUPHN-CYBMUJFWSA-N 0 0 196.293 4.147 10 0 AIAERN CC(C)(Cl)CCCC(C)(C)Cl ZINC000077045766 573043558 /nfs/dbraw/zinc/04/35/58/573043558.db2.gz JDFNLGAISOXLHH-UHFFFAOYSA-N 0 0 197.149 4.192 10 0 AIAERN CCCCCCc1cc(C)cs1 ZINC000077945774 573204537 /nfs/dbraw/zinc/20/45/37/573204537.db2.gz JPIONICAPBPQQR-UHFFFAOYSA-N 0 0 182.332 4.179 10 0 AIAERN C1=CC2=CC=C3CCCC[C@H]3[C@@H]2CC1 ZINC000077982248 166073600 /nfs/dbraw/zinc/07/36/00/166073600.db2.gz PJDWNSYGMXODTB-ZIAGYGMSSA-N 0 0 186.298 4.009 10 0 AIAERN C1=CC2=CC=C3CCCC[C@@H]3[C@@H]2CC1 ZINC000077982249 166074347 /nfs/dbraw/zinc/07/43/47/166074347.db2.gz PJDWNSYGMXODTB-KGLIPLIRSA-N 0 0 186.298 4.009 10 0 AIAERN CCCCCCc1csc(C)c1 ZINC000078035109 571829084 /nfs/dbraw/zinc/82/90/84/571829084.db2.gz MNUULBLPMWEMLL-UHFFFAOYSA-N 0 0 182.332 4.179 10 0 AIAERN CC[C@@H](C)CCCc1cccs1 ZINC000078068273 343581886 /nfs/dbraw/zinc/58/18/86/343581886.db2.gz IVKMVLJFOZQTRG-SNVBAGLBSA-N 0 0 182.332 4.117 10 0 AIAERN CC[C@H](C)CCCc1cccs1 ZINC000078068275 343581875 /nfs/dbraw/zinc/58/18/75/343581875.db2.gz IVKMVLJFOZQTRG-JTQLQIEISA-N 0 0 182.332 4.117 10 0 AIAERN Clc1ccsc1-c1ccccc1 ZINC000078107998 343581909 /nfs/dbraw/zinc/58/19/09/343581909.db2.gz UEUJQVGPVDKCNJ-UHFFFAOYSA-N 0 0 194.686 4.069 10 0 AIAERN CC(C)CCCC1CCCC1 ZINC000078138473 572177312 /nfs/dbraw/zinc/17/73/12/572177312.db2.gz PDKAJPYRQGPDLU-UHFFFAOYSA-N 0 0 154.297 4.003 10 0 AIAERN CCCCCCC1=CCCC1 ZINC000078170193 343581888 /nfs/dbraw/zinc/58/18/88/343581888.db2.gz ZLWJQGUXFYXEPE-UHFFFAOYSA-N 0 0 152.281 4.067 10 0 AIAERN Cc1ccc(C2CCCCC2)s1 ZINC000078515482 572070797 /nfs/dbraw/zinc/07/07/97/572070797.db2.gz PPMVMTUNROTUPW-UHFFFAOYSA-N 0 0 180.316 4.104 10 0 AIAERN CCCC[C@@H](C)CCC(C)C ZINC000078645653 343583804 /nfs/dbraw/zinc/58/38/04/343583804.db2.gz NQUMJENPNGXAIH-LLVKDONJSA-N 0 0 156.313 4.249 10 0 AIAERN CCCC[C@H](C)CCC(C)C ZINC000078645654 343583892 /nfs/dbraw/zinc/58/38/92/343583892.db2.gz NQUMJENPNGXAIH-NSHDSACASA-N 0 0 156.313 4.249 10 0 AIAERN CC(C)CCCC1CCCCC1 ZINC000079244783 343587070 /nfs/dbraw/zinc/58/70/70/343587070.db2.gz NJXSECGEAKMKOX-UHFFFAOYSA-N 0 0 168.324 4.393 10 0 AIAERN CCCCCC[C@H](C)C(C)C ZINC000079328753 166857507 /nfs/dbraw/zinc/85/75/07/166857507.db2.gz IGJRNTLDWLTHCQ-NSHDSACASA-N 0 0 156.313 4.249 10 0 AIAERN CCCCCC[C@H]1C=CCCC1 ZINC000079979445 572501606 /nfs/dbraw/zinc/50/16/06/572501606.db2.gz OQKLIIQHYMWPMF-LBPRGKRZSA-N 0 0 166.308 4.313 10 0 AIAERN CCCCCC[C@@H]1C=CCCC1 ZINC000079979449 572498807 /nfs/dbraw/zinc/49/88/07/572498807.db2.gz OQKLIIQHYMWPMF-GFCCVEGCSA-N 0 0 166.308 4.313 10 0 AIAERN CC1(C2CCCCC2)CCCC1 ZINC000080265168 535108709 /nfs/dbraw/zinc/10/87/09/535108709.db2.gz YFDLIFYPSOFYDM-UHFFFAOYSA-N 0 0 166.308 4.147 10 0 AIAERN CCCCCCOC1=CCCCC1 ZINC000080278922 572960836 /nfs/dbraw/zinc/96/08/36/572960836.db2.gz UYBAKGRAKGCOTB-UHFFFAOYSA-N 0 0 182.307 4.041 10 0 AIAERN CCCCCC[C@@H]1CCCCC(=O)C1 ZINC000080385650 571959549 /nfs/dbraw/zinc/95/95/49/571959549.db2.gz RNUWZNQEXRBBRY-GFCCVEGCSA-N 0 0 196.334 4.106 10 0 AIAERN CCCCCC[C@H]1CCCCC(=O)C1 ZINC000080385657 571962393 /nfs/dbraw/zinc/96/23/93/571962393.db2.gz RNUWZNQEXRBBRY-LBPRGKRZSA-N 0 0 196.334 4.106 10 0 AIAERN CCCCCCC1CCCC1 ZINC000080480460 343591629 /nfs/dbraw/zinc/59/16/29/343591629.db2.gz LKHGKBBAJAFMSQ-UHFFFAOYSA-N 0 0 154.297 4.147 10 0 biogenic,in-vitro AIAERN CCCCCC/C(Cl)=C\Cl ZINC000080494872 573899037 /nfs/dbraw/zinc/89/90/37/573899037.db2.gz YPVUPNWBGXGHBB-BQYQJAHWSA-N 0 0 181.106 4.276 10 0 AIAERN CCCCCC/C(Cl)=C/Cl ZINC000080494876 573900525 /nfs/dbraw/zinc/90/05/25/573900525.db2.gz YPVUPNWBGXGHBB-FPLPWBNLSA-N 0 0 181.106 4.276 10 0 AIAERN C[C@@H](CC(C)(C)C)c1ccccc1 ZINC000080530245 573901756 /nfs/dbraw/zinc/90/17/56/573901756.db2.gz NGABHEZRANYPFG-NSHDSACASA-N 0 0 176.303 4.226 10 0 AIAERN C[C@H](CC(C)(C)C)c1ccccc1 ZINC000080530253 573901986 /nfs/dbraw/zinc/90/19/86/573901986.db2.gz NGABHEZRANYPFG-LLVKDONJSA-N 0 0 176.303 4.226 10 0 AIAERN Cc1ccc(-c2ccc(C)cc2C)cc1 ZINC000080602728 168794014 /nfs/dbraw/zinc/79/40/14/168794014.db2.gz VWJZMMYPBCBIDM-UHFFFAOYSA-N 0 0 196.293 4.279 10 0 AIAERN CC(C)[C@H](C)CC[C@H](C)C(C)C ZINC000080720263 571969064 /nfs/dbraw/zinc/96/90/64/571969064.db2.gz FZCGYGCYZRXLDY-TXEJJXNPSA-N 0 0 170.340 4.351 10 0 AIAERN CC(C)[C@H](C)CC[C@@H](C)C(C)C ZINC000080720265 571969386 /nfs/dbraw/zinc/96/93/86/571969386.db2.gz FZCGYGCYZRXLDY-VXGBXAGGSA-N 0 0 170.340 4.351 10 0 AIAERN CC(C)[C@@H](C)CC[C@H](C)C(C)C ZINC000080720266 571968386 /nfs/dbraw/zinc/96/83/86/571968386.db2.gz FZCGYGCYZRXLDY-RYUDHWBXSA-N 0 0 170.340 4.351 10 0 AIAERN C/C=C\c1cc(C(C)C)ccc1C ZINC000080721776 166069088 /nfs/dbraw/zinc/06/90/88/166069088.db2.gz IRICXAFZMINCTB-WAYWQWQTSA-N 0 0 174.287 4.152 10 0 AIAERN CCCCC[C@@H](C)CCCC ZINC000081170561 166872078 /nfs/dbraw/zinc/87/20/78/166872078.db2.gz QUYFPNWYGLFQQU-NSHDSACASA-N 0 0 156.313 4.393 10 0 AIAERN CCCCC[C@H](C)CCCC ZINC000081170566 573933456 /nfs/dbraw/zinc/93/34/56/573933456.db2.gz QUYFPNWYGLFQQU-LLVKDONJSA-N 0 0 156.313 4.393 10 0 AIAERN C(=C1CCCCC1)C1CCCCC1 ZINC000081192110 166045179 /nfs/dbraw/zinc/04/51/79/166045179.db2.gz DIVZROYLBQYYRD-UHFFFAOYSA-N 0 0 178.319 4.457 10 0 AIAERN C1=C(CCC2CCCCC2)CCC1 ZINC000082038602 573985115 /nfs/dbraw/zinc/98/51/15/573985115.db2.gz YDYFOGCHXJINAG-UHFFFAOYSA-N 0 0 178.319 4.457 10 0 AIAERN CCCC[C@@H](C)C1CCCC1 ZINC000082133016 573990254 /nfs/dbraw/zinc/99/02/54/573990254.db2.gz RKOYTPIPMHFCTD-SNVBAGLBSA-N 0 0 154.297 4.003 10 0 AIAERN CCCC[C@H](C)C1CCCC1 ZINC000082133017 573990069 /nfs/dbraw/zinc/99/00/69/573990069.db2.gz RKOYTPIPMHFCTD-JTQLQIEISA-N 0 0 154.297 4.003 10 0 AIAERN CCCC[C@@H](CC)c1ccccc1 ZINC000082224950 573167332 /nfs/dbraw/zinc/16/73/32/573167332.db2.gz QXZANYPVYZTYBN-GFCCVEGCSA-N 0 0 176.303 4.370 10 0 AIAERN CCCC[C@H](CC)c1ccccc1 ZINC000082224952 573169282 /nfs/dbraw/zinc/16/92/82/573169282.db2.gz QXZANYPVYZTYBN-LBPRGKRZSA-N 0 0 176.303 4.370 10 0 AIAERN CCCC[C@@H](CC)C[C@@H](C)C(=O)CC ZINC000082442664 572027331 /nfs/dbraw/zinc/02/73/31/572027331.db2.gz CEUITAVTVSNYDP-VXGBXAGGSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)C[C@@H](C)C(=O)CC ZINC000082442665 572026643 /nfs/dbraw/zinc/02/66/43/572026643.db2.gz CEUITAVTVSNYDP-NEPJUHHUSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](CC)C[C@H](C)C(=O)CC ZINC000082442666 572026959 /nfs/dbraw/zinc/02/69/59/572026959.db2.gz CEUITAVTVSNYDP-NWDGAFQWSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)C[C@H](C)C(=O)CC ZINC000082442667 572027658 /nfs/dbraw/zinc/02/76/58/572027658.db2.gz CEUITAVTVSNYDP-RYUDHWBXSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](CC)CC(=O)[C@@H](C)CC ZINC000082561304 572050677 /nfs/dbraw/zinc/05/06/77/572050677.db2.gz SRWXARUKCKVGKW-NWDGAFQWSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)CC(=O)[C@@H](C)CC ZINC000082561305 572049847 /nfs/dbraw/zinc/04/98/47/572049847.db2.gz SRWXARUKCKVGKW-RYUDHWBXSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](CC)CC(=O)[C@H](C)CC ZINC000082561306 572051031 /nfs/dbraw/zinc/05/10/31/572051031.db2.gz SRWXARUKCKVGKW-VXGBXAGGSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)CC(=O)[C@H](C)CC ZINC000082561307 572049446 /nfs/dbraw/zinc/04/94/46/572049446.db2.gz SRWXARUKCKVGKW-NEPJUHHUSA-N 0 0 198.350 4.208 10 0 AIAERN CCC(CC)[C@@H](C)n1c(C)ccc1C ZINC000082634145 572080124 /nfs/dbraw/zinc/08/01/24/572080124.db2.gz BHJYIETZPYOBFR-GFCCVEGCSA-N 0 0 193.334 4.102 10 0 AIAERN CCC(CC)[C@H](C)n1c(C)ccc1C ZINC000082634147 572079497 /nfs/dbraw/zinc/07/94/97/572079497.db2.gz BHJYIETZPYOBFR-LBPRGKRZSA-N 0 0 193.334 4.102 10 0 AIAERN C=Cc1cc(-c2cccs2)cs1 ZINC000082762113 573179488 /nfs/dbraw/zinc/17/94/88/573179488.db2.gz GWHOOPWBRCFIFE-UHFFFAOYSA-N 0 0 192.308 4.120 10 0 AIAERN CCCC[C@@H](CC)C[C@@H](C)CC(C)=O ZINC000082807145 572122806 /nfs/dbraw/zinc/12/28/06/572122806.db2.gz NNONAAULTLJHJL-WCQYABFASA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)C[C@@H](C)CC(C)=O ZINC000082807147 572124067 /nfs/dbraw/zinc/12/40/67/572124067.db2.gz NNONAAULTLJHJL-AAEUAGOBSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](CC)C[C@H](C)CC(C)=O ZINC000082807148 572123273 /nfs/dbraw/zinc/12/32/73/572123273.db2.gz NNONAAULTLJHJL-DGCLKSJQSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](CC)C[C@H](C)CC(C)=O ZINC000082807151 573203989 /nfs/dbraw/zinc/20/39/89/573203989.db2.gz NNONAAULTLJHJL-YPMHNXCESA-N 0 0 198.350 4.208 10 0 AIAERN CCC12C[C@@H]3C[C@@H](CC(C)(C3)C1)C2 ZINC000083313356 166809518 /nfs/dbraw/zinc/80/95/18/166809518.db2.gz HUCLCMAVGXHPPK-MPEURRAXSA-N 0 0 178.319 4.003 10 0 AIAERN CCC(CC)(CC)n1c(C)ccc1C ZINC000083388293 572207529 /nfs/dbraw/zinc/20/75/29/572207529.db2.gz XOUMJFGRJSGUDE-UHFFFAOYSA-N 0 0 193.334 4.030 10 0 AIAERN CC(C)c1ccccc1-c1ccccc1 ZINC000083428796 171131231 /nfs/dbraw/zinc/13/12/31/171131231.db2.gz HKTCLPBBJDIBGF-UHFFFAOYSA-N 0 0 196.293 4.477 10 0 AIAERN CCCCCCC1(O)CCCCCC1 ZINC000083502807 572326380 /nfs/dbraw/zinc/32/63/80/572326380.db2.gz UDXKHOVYLVJDJW-UHFFFAOYSA-N 0 0 198.350 4.042 10 0 AIAERN CCCCCC(=O)C1CCCCCC1 ZINC000083779131 572408280 /nfs/dbraw/zinc/40/82/80/572408280.db2.gz NKOBWEGOPKEIJU-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CC[C@@H](C)C[C@@H](C)n1c(C)ccc1C ZINC000083865613 572448091 /nfs/dbraw/zinc/44/80/91/572448091.db2.gz XIJQUWVCQRRMHJ-ZWNOBZJWSA-N 0 0 193.334 4.102 10 0 AIAERN CC[C@H](C)C[C@@H](C)n1c(C)ccc1C ZINC000083865614 572447522 /nfs/dbraw/zinc/44/75/22/572447522.db2.gz XIJQUWVCQRRMHJ-GXFFZTMASA-N 0 0 193.334 4.102 10 0 AIAERN CC[C@@H](C)C[C@H](C)n1c(C)ccc1C ZINC000083865617 572446929 /nfs/dbraw/zinc/44/69/29/572446929.db2.gz XIJQUWVCQRRMHJ-MFKMUULPSA-N 0 0 193.334 4.102 10 0 AIAERN CC[C@H](C)C[C@H](C)n1c(C)ccc1C ZINC000083865620 572449679 /nfs/dbraw/zinc/44/96/79/572449679.db2.gz XIJQUWVCQRRMHJ-GWCFXTLKSA-N 0 0 193.334 4.102 10 0 AIAERN CC[C@]1(C)CC(C)(C)c2ccccc21 ZINC000084403501 343635941 /nfs/dbraw/zinc/63/59/41/343635941.db2.gz VAGHKHBGEGOUMJ-CQSZACIVSA-N 0 0 188.314 4.036 10 0 AIAERN CC[C@@]1(C)CC(C)(C)c2ccccc21 ZINC000084403502 343635693 /nfs/dbraw/zinc/63/56/93/343635693.db2.gz VAGHKHBGEGOUMJ-AWEZNQCLSA-N 0 0 188.314 4.036 10 0 AIAERN CCCCC[C@@H](C)Nc1ccsc1 ZINC000085527858 572758103 /nfs/dbraw/zinc/75/81/03/572758103.db2.gz JGRNRKNHWAHJAC-SNVBAGLBSA-N 0 0 197.347 4.129 10 0 AIAERN CCCCC[C@H](C)Nc1ccsc1 ZINC000085527861 572760426 /nfs/dbraw/zinc/76/04/26/572760426.db2.gz JGRNRKNHWAHJAC-JTQLQIEISA-N 0 0 197.347 4.129 10 0 AIAERN CCCC[C@@H](CC)Nc1ccsc1 ZINC000085528538 572760405 /nfs/dbraw/zinc/76/04/05/572760405.db2.gz KDNHBVLEWOPWQT-SNVBAGLBSA-N 0 0 197.347 4.129 10 0 AIAERN CCCC[C@H](CC)Nc1ccsc1 ZINC000085528540 572759615 /nfs/dbraw/zinc/75/96/15/572759615.db2.gz KDNHBVLEWOPWQT-JTQLQIEISA-N 0 0 197.347 4.129 10 0 AIAERN CCCC(CCC)Nc1ccsc1 ZINC000085528892 572760195 /nfs/dbraw/zinc/76/01/95/572760195.db2.gz KIGMTFDCWIOFKQ-UHFFFAOYSA-N 0 0 197.347 4.129 10 0 AIAERN CCCCCC[C@@H](C)CCC ZINC000086050396 343649186 /nfs/dbraw/zinc/64/91/86/343649186.db2.gz DVWZNKLWPILULD-NSHDSACASA-N 0 0 156.313 4.393 10 0 endogenous,in-man AIAERN CCCCCC(C)(C)Cn1cccc1 ZINC000087400074 572467317 /nfs/dbraw/zinc/46/73/17/572467317.db2.gz YYWLGZMEBQKRTB-UHFFFAOYSA-N 0 0 193.334 4.095 10 0 AIAERN CCCCC(=O)C1CCCCCCC1 ZINC000087689987 572681365 /nfs/dbraw/zinc/68/13/65/572681365.db2.gz ODLXOUITGONZMG-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CCC[C@H]1CCCC[C@H]1CC ZINC000088242689 343669579 /nfs/dbraw/zinc/66/95/79/343669579.db2.gz NNNKGLVDUYFBHS-MNOVXSKESA-N 0 0 154.297 4.003 10 0 in-vitro AIAERN CCC[C@H]1CCCC[C@@H]1CC ZINC000088242690 343669152 /nfs/dbraw/zinc/66/91/52/343669152.db2.gz NNNKGLVDUYFBHS-QWRGUYRKSA-N 0 0 154.297 4.003 10 0 in-vitro AIAERN CCC[C@@H]1CCCC[C@H]1CC ZINC000088242691 343669145 /nfs/dbraw/zinc/66/91/45/343669145.db2.gz NNNKGLVDUYFBHS-GHMZBOCLSA-N 0 0 154.297 4.003 10 0 in-vitro AIAERN CCC[C@@H]1CCCC[C@@H]1CC ZINC000088242692 343669375 /nfs/dbraw/zinc/66/93/75/343669375.db2.gz NNNKGLVDUYFBHS-WDEREUQCSA-N 0 0 154.297 4.003 10 0 in-vitro AIAERN c1cc2cccc(C3CCCCC3)c2[nH]1 ZINC000089209259 171133879 /nfs/dbraw/zinc/13/38/79/171133879.db2.gz PMLDDBPKGDTOFG-UHFFFAOYSA-N 0 0 199.297 4.216 10 0 AIAERN CC[C@@](C)(Cl)CCCC(C)C ZINC000090414272 343675780 /nfs/dbraw/zinc/67/57/80/343675780.db2.gz DNDQHMRAIADVMA-SNVBAGLBSA-N 0 0 176.731 4.220 10 0 AIAERN CC(C)(C)C1=C(C(C)(C)C)CC=C1 ZINC000090764696 166350002 /nfs/dbraw/zinc/35/00/02/166350002.db2.gz BKXWLTGDCDAPQT-UHFFFAOYSA-N 0 0 178.319 4.335 10 0 AIAERN CC(C)CC(C)(C)CC(C)(C)C ZINC000090767243 351664943 /nfs/dbraw/zinc/66/49/43/351664943.db2.gz NOFQKTWPZFUCOO-UHFFFAOYSA-N 0 0 170.340 4.495 10 0 AIAERN C1=C/CCCCCC/C=C\C=C/1 ZINC000091368863 166080274 /nfs/dbraw/zinc/08/02/74/166080274.db2.gz XRLIZCVYAYNXIF-BTYKXUCASA-N 0 0 162.276 4.009 10 0 AIAERN C1=C/C=C\CCCCCC/C=C/1 ZINC000091368865 166079965 /nfs/dbraw/zinc/07/99/65/166079965.db2.gz XRLIZCVYAYNXIF-IVHLZNQZSA-N 0 0 162.276 4.009 10 0 AIAERN CCC[C@@H]1CCC[C@H]2CCCC[C@H]12 ZINC000095348356 167051998 /nfs/dbraw/zinc/05/19/98/167051998.db2.gz HIXIFRGJVIZERN-JHJVBQTASA-N 0 0 180.335 4.393 10 0 AIAERN CCC[C@H]1CCC[C@H]2CCCC[C@@H]21 ZINC000095348357 167088421 /nfs/dbraw/zinc/08/84/21/167088421.db2.gz HIXIFRGJVIZERN-YNEHKIRRSA-N 0 0 180.335 4.393 10 0 AIAERN CCC[C@@H]1CCC[C@@H]2CCCC[C@H]12 ZINC000095348358 167052602 /nfs/dbraw/zinc/05/26/02/167052602.db2.gz HIXIFRGJVIZERN-FRRDWIJNSA-N 0 0 180.335 4.393 10 0 AIAERN CCC[C@H]1CCC[C@@H]2CCCC[C@H]12 ZINC000095348359 167089140 /nfs/dbraw/zinc/08/91/40/167089140.db2.gz HIXIFRGJVIZERN-RWMBFGLXSA-N 0 0 180.335 4.393 10 0 AIAERN CCCCCCc1ccc(C)cc1 ZINC000095705280 343685501 /nfs/dbraw/zinc/68/55/01/343685501.db2.gz BCJOBVWKIGRZCW-UHFFFAOYSA-N 0 0 176.303 4.118 10 0 AIAERN C1=C/C/C=C/CCCC/C=C/C/1 ZINC000095881928 343688724 /nfs/dbraw/zinc/68/87/24/343688724.db2.gz IUGWBXSXEQRBLP-GOUCEJCTSA-N 0 0 162.276 4.009 10 0 AIAERN CCC(CC)c1ccc(C)cc1C ZINC000095932932 166799915 /nfs/dbraw/zinc/79/99/15/166799915.db2.gz BSHITPHXFWKCIC-UHFFFAOYSA-N 0 0 176.303 4.207 10 0 AIAERN CCCCCC[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000095933123 343691050 /nfs/dbraw/zinc/69/10/50/343691050.db2.gz WMWDGZLDLRCDRG-XQQFMLRXSA-N 0 0 178.319 4.169 10 0 AIAERN CCCCCC[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000095933124 343691034 /nfs/dbraw/zinc/69/10/34/343691034.db2.gz WMWDGZLDLRCDRG-AVGNSLFASA-N 0 0 178.319 4.169 10 0 AIAERN C1=CC2=CC=C3CCCC[C@H]3[C@H]2CC1 ZINC000096329083 166073868 /nfs/dbraw/zinc/07/38/68/166073868.db2.gz PJDWNSYGMXODTB-UONOGXRCSA-N 0 0 186.298 4.009 10 0 AIAERN C1=CC2=CC=C3CCCC[C@@H]3[C@H]2CC1 ZINC000096329084 166073590 /nfs/dbraw/zinc/07/35/90/166073590.db2.gz PJDWNSYGMXODTB-KBPBESRZSA-N 0 0 186.298 4.009 10 0 AIAERN CCCCCC=C=CC(C)(C)C ZINC000096346886 343696915 /nfs/dbraw/zinc/69/69/15/343696915.db2.gz RLYOJWAFNPKWRK-UHFFFAOYSA-N 0 0 166.308 4.324 10 0 AIAERN CC(C)=C/C(C)=C/c1ccccc1 ZINC000096503770 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186.298 4.209 10 0 AIAERN C=Cc1cc(C=C)cc(C(C)(C)C)c1 ZINC000104398980 573973796 /nfs/dbraw/zinc/97/37/96/573973796.db2.gz ARMBHZIWDVEKKN-UHFFFAOYSA-N 0 0 186.298 4.270 10 0 AIAERN C=C=C(c1ccccc1Cl)C(C)C ZINC000104398998 573972087 /nfs/dbraw/zinc/97/20/87/573972087.db2.gz HSWWMISAXZUPIO-UHFFFAOYSA-N 0 0 192.689 4.164 10 0 AIAERN C=C=C(c1cccc(Cl)c1)C(C)C ZINC000104399000 573972940 /nfs/dbraw/zinc/97/29/40/573972940.db2.gz WCADZDKGNCSKGK-UHFFFAOYSA-N 0 0 192.689 4.164 10 0 AIAERN C=C=C(c1ccc(Cl)cc1)C(C)C ZINC000104399003 573973904 /nfs/dbraw/zinc/97/39/04/573973904.db2.gz XFKWTQIEOIJLOT-UHFFFAOYSA-N 0 0 192.689 4.164 10 0 AIAERN C=C=C(c1ccccc1F)C(C)(C)C ZINC000104399356 573978767 /nfs/dbraw/zinc/97/87/67/573978767.db2.gz LPVKHWCCXWYMQR-UHFFFAOYSA-N 0 0 190.261 4.040 10 0 AIAERN C=C=C(c1cccc(F)c1)C(C)(C)C ZINC000104399791 573976818 /nfs/dbraw/zinc/97/68/18/573976818.db2.gz YFEIDBXJHWBMPE-UHFFFAOYSA-N 0 0 190.261 4.040 10 0 AIAERN C=C=C(c1ccc(F)cc1)C(C)(C)C ZINC000104399803 573980808 /nfs/dbraw/zinc/98/08/08/573980808.db2.gz FDIWCTMRXYMQNG-UHFFFAOYSA-N 0 0 190.261 4.040 10 0 AIAERN CC(C)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000104405230 343731648 /nfs/dbraw/zinc/73/16/48/343731648.db2.gz RIVBBHMGRSGNTJ-YNEHKIRRSA-N 0 0 180.335 4.249 10 0 AIAERN CC(C)[C@@H]1CC[C@H]2CCCC[C@@H]2C1 ZINC000104405236 343731583 /nfs/dbraw/zinc/73/15/83/343731583.db2.gz RIVBBHMGRSGNTJ-JHJVBQTASA-N 0 0 180.335 4.249 10 0 AIAERN Cc1scc(-c2ccccc2)c1C ZINC000104500446 574016076 /nfs/dbraw/zinc/01/60/76/574016076.db2.gz YGXYPBKRMSVGHU-UHFFFAOYSA-N 0 0 188.295 4.032 10 0 AIAERN CCCCC=C1CCCCC1 ZINC000104837058 343735924 /nfs/dbraw/zinc/73/59/24/343735924.db2.gz DOVNMMSNHCGVGX-UHFFFAOYSA-N 0 0 152.281 4.067 10 0 AIAERN CC(C)(C)C1CCC(=C2CC2)CC1 ZINC000104842832 166347831 /nfs/dbraw/zinc/34/78/31/166347831.db2.gz MLMNOKCJIRWOLU-UHFFFAOYSA-N 0 0 178.319 4.313 10 0 AIAERN C/C=C\CCc1ccc(CCC)cc1 ZINC000107477434 573055062 /nfs/dbraw/zinc/05/50/62/573055062.db2.gz LWRSDJYJXOKYSL-HYXAFXHYSA-N 0 0 188.314 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/nfs/dbraw/zinc/01/00/72/574010072.db2.gz ZIPDPGGBRDWAMG-UHFFFAOYSA-N 0 0 192.261 4.001 10 0 AIAERN CCC12CC3CC(C1)CC(CC)(C3)C2 ZINC000111337082 343754203 /nfs/dbraw/zinc/75/42/03/343754203.db2.gz XHQDEOWLMBIVBU-UHFFFAOYSA-N 0 0 192.346 4.393 10 0 AIAERN CC(C)=C1C(=C(C)C)C1=C(C)C ZINC000111338018 574011029 /nfs/dbraw/zinc/01/10/29/574011029.db2.gz LCGAWMBXFZIHQA-UHFFFAOYSA-N 0 0 162.276 4.009 10 0 AIAERN Cc1cp(C(C)(C)C)cc1C ZINC000111340818 574010710 /nfs/dbraw/zinc/01/07/10/574010710.db2.gz UDCNIZWJXVHSIA-UHFFFAOYSA-N 0 0 168.220 4.045 10 0 AIAERN CCCCCCC1=CCCCC1 ZINC000111341160 560044599 /nfs/dbraw/zinc/04/45/99/560044599.db2.gz NEFDOOJYBCQHHV-UHFFFAOYSA-N 0 0 166.308 4.457 10 0 biogenic,in-vitro AIAERN CC(C)(C)[C@@H]1CCCc2ccccc21 ZINC000111341654 574008721 /nfs/dbraw/zinc/00/87/21/574008721.db2.gz ZTZYMPJTCAZBIN-CYBMUJFWSA-N 0 0 188.314 4.153 10 0 AIAERN C/C(=C(/C)C(C)(C)C)C(C)(C)C ZINC000111343871 574008157 /nfs/dbraw/zinc/00/81/57/574008157.db2.gz UKVHFKANOLLXHC-MDZDMXLPSA-N 0 0 168.324 4.415 10 0 AIAERN CC[C@@H](C)[C@@H](C)C1CCCCC1 ZINC000111346297 574010932 /nfs/dbraw/zinc/01/09/32/574010932.db2.gz KRDFMOZMKWQTEB-GHMZBOCLSA-N 0 0 168.324 4.249 10 0 AIAERN CC[C@H](C)[C@@H](C)C1CCCCC1 ZINC000111346300 574008888 /nfs/dbraw/zinc/00/88/88/574008888.db2.gz KRDFMOZMKWQTEB-WDEREUQCSA-N 0 0 168.324 4.249 10 0 AIAERN CC[C@@H](C)[C@H](C)C1CCCCC1 ZINC000111346303 574008347 /nfs/dbraw/zinc/00/83/47/574008347.db2.gz KRDFMOZMKWQTEB-MNOVXSKESA-N 0 0 168.324 4.249 10 0 AIAERN CC[C@H](C)[C@H](C)C1CCCCC1 ZINC000111346306 574010218 /nfs/dbraw/zinc/01/02/18/574010218.db2.gz KRDFMOZMKWQTEB-QWRGUYRKSA-N 0 0 168.324 4.249 10 0 AIAERN CC(C)CCC[C@H]1CCC[C@H]1C ZINC000111347696 571860981 /nfs/dbraw/zinc/86/09/81/571860981.db2.gz YWCSZNJUSYMHHA-NEPJUHHUSA-N 0 0 168.324 4.249 10 0 AIAERN CCCC[C@@H]1CCC[C@@H]1CC ZINC000111348998 574009990 /nfs/dbraw/zinc/00/99/90/574009990.db2.gz YJMFUCKUZMNZLY-WDEREUQCSA-N 0 0 154.297 4.003 10 0 AIAERN CCCC[C@H]1CCC[C@@H]1CC ZINC000111349000 574010015 /nfs/dbraw/zinc/01/00/15/574010015.db2.gz YJMFUCKUZMNZLY-QWRGUYRKSA-N 0 0 154.297 4.003 10 0 AIAERN CCCC[C@@H]1CCC[C@H]1CC ZINC000111349003 574007726 /nfs/dbraw/zinc/00/77/26/574007726.db2.gz YJMFUCKUZMNZLY-GHMZBOCLSA-N 0 0 154.297 4.003 10 0 AIAERN CCCC[C@H]1CCC[C@H]1CC ZINC000111349005 574007638 /nfs/dbraw/zinc/00/76/38/574007638.db2.gz YJMFUCKUZMNZLY-MNOVXSKESA-N 0 0 154.297 4.003 10 0 AIAERN CC(C)c1ccc(C(C)C)c(F)c1 ZINC000111351024 574013771 /nfs/dbraw/zinc/01/37/71/574013771.db2.gz NTUDGJSTIQYBPG-UHFFFAOYSA-N 0 0 180.266 4.073 10 0 AIAERN CC(C)c1cccc(C(C)C)c1F ZINC000111351027 574015744 /nfs/dbraw/zinc/01/57/44/574015744.db2.gz WAWGGRDKKRRDOY-UHFFFAOYSA-N 0 0 180.266 4.073 10 0 AIAERN CC[C@@H](C)c1ccc(C(C)(C)C)cc1 ZINC000111354566 574015485 /nfs/dbraw/zinc/01/54/85/574015485.db2.gz BQOBURPKVKFNKD-LLVKDONJSA-N 0 0 190.330 4.498 10 0 AIAERN C/C=C/CCCCC/C=C\C ZINC000111355793 571861459 /nfs/dbraw/zinc/86/14/59/571861459.db2.gz PRMSCQVKNUMPJA-CIIODKQPSA-N 0 0 152.281 4.089 10 0 AIAERN CCCC12CC3CC(CC(C3)C1)C2 ZINC000111355903 343754341 /nfs/dbraw/zinc/75/43/41/343754341.db2.gz SCKYQTNMKBTHDQ-UHFFFAOYSA-N 0 0 178.319 4.003 10 0 AIAERN CCc1cc(CC)cc(C(C)(C)C)c1 ZINC000111358622 574013480 /nfs/dbraw/zinc/01/34/80/574013480.db2.gz ISMIPBZQDCUHAO-UHFFFAOYSA-N 0 0 190.330 4.109 10 0 AIAERN c1ccc2c(c1)[pH]c1ccccc12 ZINC000113014062 343756743 /nfs/dbraw/zinc/75/67/43/343756743.db2.gz IGDNJMOBPOHHRN-UHFFFAOYSA-N 0 0 184.178 4.024 10 0 AIAERN CC(C)CCCCCC(C)C ZINC000113139314 574046484 /nfs/dbraw/zinc/04/64/84/574046484.db2.gz FZFRYQHIQUEAAV-UHFFFAOYSA-N 0 0 156.313 4.249 10 0 AIAERN C1=C/CCCCCCCC\C=C/1 ZINC000113158710 343757009 /nfs/dbraw/zinc/75/70/09/343757009.db2.gz RZUNIXAGSKNOIB-HSFFGMMNSA-N 0 0 164.292 4.233 10 0 AIAERN CCc1csc2ccc(Cl)cc12 ZINC000113225020 343757842 /nfs/dbraw/zinc/75/78/42/343757842.db2.gz PCBVJMFXVRCIPE-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN CCCCCCc1ccccc1C ZINC000113237401 571759134 /nfs/dbraw/zinc/75/91/34/571759134.db2.gz BNXNQXKAEVKUJG-UHFFFAOYSA-N 0 0 176.303 4.118 10 0 AIAERN CCc1ccc(Oc2ccccc2)cc1 ZINC000113249260 571764048 /nfs/dbraw/zinc/76/40/48/571764048.db2.gz IJFKMDGUJFRFLC-UHFFFAOYSA-N 0 0 198.265 4.041 10 0 AIAERN CC/C=C/CCCCCCC[C@H](C)O ZINC000113330318 571858506 /nfs/dbraw/zinc/85/85/06/571858506.db2.gz UQVARQDMXOJMSY-IHVVCDCBSA-N 0 0 198.350 4.064 10 0 AIAERN CC/C=C/CCCCCCC[C@@H](C)O ZINC000113332093 571864134 /nfs/dbraw/zinc/86/41/34/571864134.db2.gz UQVARQDMXOJMSY-MUBLQREKSA-N 0 0 198.350 4.064 10 0 AIAERN C/C=C/c1ccc(Cl)c(Cl)c1 ZINC000113435465 343758751 /nfs/dbraw/zinc/75/87/51/343758751.db2.gz DBASWHONNARUPG-NSCUHMNNSA-N 0 0 187.069 4.027 10 0 AIAERN CCCC/C=C/c1cc2ccccc2[nH]1 ZINC000113486740 571980366 /nfs/dbraw/zinc/98/03/66/571980366.db2.gz LLWHWMWYTIFAHZ-WEVVVXLNSA-N 0 0 199.297 4.371 10 0 AIAERN Cc1ccc(SCC(C)(C)C)cc1 ZINC000113987904 573042189 /nfs/dbraw/zinc/04/21/89/573042189.db2.gz GIDDNJZMXVWHIZ-UHFFFAOYSA-N 0 0 194.343 4.133 10 0 AIAERN CC(C)c1csc2ccccc21 ZINC000114448282 573080001 /nfs/dbraw/zinc/08/00/01/573080001.db2.gz OZIVXCOMVYMVPP-UHFFFAOYSA-N 0 0 176.284 4.025 10 0 AIAERN OC1CCCCCCCCCCCC1 ZINC000114639816 573103728 /nfs/dbraw/zinc/10/37/28/573103728.db2.gz IWOZRHJPQVIPNH-UHFFFAOYSA-N 0 0 198.350 4.042 10 0 AIAERN Cc1cccc(C(C)C)c1C(C)C ZINC000114662158 573505656 /nfs/dbraw/zinc/50/56/56/573505656.db2.gz VGVZNHQJMQJYJO-UHFFFAOYSA-N 0 0 176.303 4.242 10 0 AIAERN C=Cc1ccc(-c2cccs2)s1 ZINC000114954351 343765329 /nfs/dbraw/zinc/76/53/29/343765329.db2.gz QXKBVFKZDKYFOL-UHFFFAOYSA-N 0 0 192.308 4.120 10 0 AIAERN CCCC[C@@H](CC)c1ccccc1O ZINC000114963106 572598557 /nfs/dbraw/zinc/59/85/57/572598557.db2.gz FEOWJKFLCSZFRB-LLVKDONJSA-N 0 0 192.302 4.076 10 0 AIAERN CCCC[C@H](CC)c1ccccc1O ZINC000114963108 572598723 /nfs/dbraw/zinc/59/87/23/572598723.db2.gz FEOWJKFLCSZFRB-NSHDSACASA-N 0 0 192.302 4.076 10 0 AIAERN CCCC(CCC)c1ccccc1O ZINC000114968783 572599164 /nfs/dbraw/zinc/59/91/64/572599164.db2.gz NKJDZWBMMBHDJH-UHFFFAOYSA-N 0 0 192.302 4.076 10 0 AIAERN CC[C@H](C)c1ccc2nc(C)ccc2c1 ZINC000115245716 572611546 /nfs/dbraw/zinc/61/15/46/572611546.db2.gz XNWXWARGKCGRCD-JTQLQIEISA-N 0 0 199.297 4.057 10 0 AIAERN CCCCC(C)(C)C(C)(C)C ZINC000115314579 573181195 /nfs/dbraw/zinc/18/11/95/573181195.db2.gz YPGGGWSLWOECQF-UHFFFAOYSA-N 0 0 156.313 4.249 10 0 AIAERN c1c2ccccc2[nH]c1C1=CCCCC1 ZINC000115393903 166071596 /nfs/dbraw/zinc/07/15/96/166071596.db2.gz KJKXOZREZXQOQE-UHFFFAOYSA-N 0 0 197.281 4.125 10 0 AIAERN CCC[C@H](C)C[C@@H](C)[C@@H](C)CC ZINC000115733288 573170681 /nfs/dbraw/zinc/17/06/81/573170681.db2.gz VSRUKIVBXBGRDU-SDDRHHMPSA-N 0 0 170.340 4.495 10 0 AIAERN CCC[C@H](C)C[C@H](C)[C@@H](C)CC ZINC000115733291 573169427 /nfs/dbraw/zinc/16/94/27/573169427.db2.gz VSRUKIVBXBGRDU-SRVKXCTJSA-N 0 0 170.340 4.495 10 0 AIAERN C/C=C/C/C=C/CCCCC ZINC000115864186 572631939 /nfs/dbraw/zinc/63/19/39/572631939.db2.gz LQPBPZDIFXJWEM-QHROSOOBSA-N 0 0 152.281 4.089 10 0 AIAERN C/C=C\C/C=C/CCCCC ZINC000115864194 572630882 /nfs/dbraw/zinc/63/08/82/572630882.db2.gz LQPBPZDIFXJWEM-JZGMVQQJSA-N 0 0 152.281 4.089 10 0 AIAERN C/C=C/C/C=C\CCCCC ZINC000115864196 572630137 /nfs/dbraw/zinc/63/01/37/572630137.db2.gz LQPBPZDIFXJWEM-ALCPLMOZSA-N 0 0 152.281 4.089 10 0 AIAERN C=Cc1ccc(C(C)(C)C)c(Cl)c1 ZINC000117704933 573361760 /nfs/dbraw/zinc/36/17/60/573361760.db2.gz CYXBNWDCSLUPSF-UHFFFAOYSA-N 0 0 194.705 4.281 10 0 AIAERN CCC/C=C/CCCC(C)C ZINC000117754368 573364289 /nfs/dbraw/zinc/36/42/89/573364289.db2.gz LZTSSEXAIDREIR-VOTSOKGWSA-N 0 0 154.297 4.169 10 0 AIAERN C=C(c1ccc(Cl)cc1)C(C)C ZINC000117776443 343773203 /nfs/dbraw/zinc/77/32/03/343773203.db2.gz CBMZPYLTELLEKE-UHFFFAOYSA-N 0 0 180.678 4.009 10 0 AIAERN CCC/C=C/CC[C@@H](C)CC ZINC000117778659 572796516 /nfs/dbraw/zinc/79/65/16/572796516.db2.gz SYUIBEDHXSMNSQ-AEZGRPFRSA-N 0 0 154.297 4.169 10 0 AIAERN CCC/C=C/CC[C@H](C)CC ZINC000117778661 572792905 /nfs/dbraw/zinc/79/29/05/572792905.db2.gz SYUIBEDHXSMNSQ-WSKFYRRCSA-N 0 0 154.297 4.169 10 0 AIAERN c1c2ccccc2oc1C1=CCCC1 ZINC000117988448 343773815 /nfs/dbraw/zinc/77/38/15/343773815.db2.gz NQHKCIHIVKYRMZ-UHFFFAOYSA-N 0 0 184.238 4.000 10 0 AIAERN FC1CCCCCCCCCC1 ZINC000118537110 343776074 /nfs/dbraw/zinc/77/60/74/343776074.db2.gz SYOXRDMGTYWOFZ-UHFFFAOYSA-N 0 0 172.287 4.239 10 0 AIAERN Cc1ccc(-c2ccccc2)c(C)c1C ZINC000118812352 571746254 /nfs/dbraw/zinc/74/62/54/571746254.db2.gz RZTQGLJYMDOELQ-UHFFFAOYSA-N 0 0 196.293 4.279 10 0 AIAERN CCC[C@@](C)(C(C)C)C(C)(C)C ZINC000118872017 572485498 /nfs/dbraw/zinc/48/54/98/572485498.db2.gz UTCSLOLKGOKPGW-LBPRGKRZSA-N 0 0 170.340 4.495 10 0 AIAERN CCC[C@](C)(C(C)C)C(C)(C)C ZINC000118872018 572487843 /nfs/dbraw/zinc/48/78/43/572487843.db2.gz UTCSLOLKGOKPGW-GFCCVEGCSA-N 0 0 170.340 4.495 10 0 AIAERN CC(C)=CCCCCC(=O)C(C)(C)C ZINC000118908956 572897200 /nfs/dbraw/zinc/89/72/00/572897200.db2.gz RSMNBMNDZLFVPZ-UHFFFAOYSA-N 0 0 196.334 4.128 10 0 AIAERN CCCC(=O)CCC1CCCCCC1 ZINC000128593223 573077867 /nfs/dbraw/zinc/07/78/67/573077867.db2.gz YBJYYPNWXFTVLB-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CCC(CC)CCCC(=O)C(C)(C)C ZINC000128595300 573076312 /nfs/dbraw/zinc/07/63/12/573076312.db2.gz CYGVHDTVIFXDFQ-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CCCCC(CCCC)=C1CC1 ZINC000135869682 573631320 /nfs/dbraw/zinc/63/13/20/573631320.db2.gz GRYSQKBOAQGXEC-UHFFFAOYSA-N 0 0 166.308 4.457 10 0 AIAERN CCCCCC[C@@H](OCC)C(C)C ZINC000135892666 573637142 /nfs/dbraw/zinc/63/71/42/573637142.db2.gz CYEJIAUEAAVGGO-GFCCVEGCSA-N 0 0 186.339 4.018 10 0 AIAERN CC(C)(C)C1=CCC(C(C)(C)C)=C1 ZINC000135961039 573702489 /nfs/dbraw/zinc/70/24/89/573702489.db2.gz DPSDSHVMMHZFSO-UHFFFAOYSA-N 0 0 177.311 4.001 10 0 AIAERN CC1=c2ccccc2=C2C=CCC=C12 ZINC000135970296 573705846 /nfs/dbraw/zinc/70/58/46/573705846.db2.gz SPKMMTZSSBJIMV-UHFFFAOYSA-N 0 0 179.242 4.020 10 0 AIAERN CCCC[C@@]1(C)C[C@@H]1c1ccccc1 ZINC000136022625 573806392 /nfs/dbraw/zinc/80/63/92/573806392.db2.gz JRWJKYYREBVUTE-KGLIPLIRSA-N 0 0 188.314 4.370 10 0 AIAERN CCCC[C@@]1(C)C[C@H]1c1ccccc1 ZINC000136022691 573803329 /nfs/dbraw/zinc/80/33/29/573803329.db2.gz JRWJKYYREBVUTE-KBPBESRZSA-N 0 0 188.314 4.370 10 0 AIAERN ClC(Cl)=C/C=C/c1ccccc1 ZINC000136264669 343978470 /nfs/dbraw/zinc/97/84/70/343978470.db2.gz LCWWIIXIFMSPHG-QPJJXVBHSA-N 0 0 199.080 4.019 10 0 AIAERN Clc1ccc(C=C2CCCC2)cc1 ZINC000136965912 343982978 /nfs/dbraw/zinc/98/29/78/343982978.db2.gz GGWMGRQYGLALIU-UHFFFAOYSA-N 0 0 192.689 4.297 10 0 AIAERN CCCC/C=C\C(C)(C)C(C)C ZINC000137620167 343986209 /nfs/dbraw/zinc/98/62/09/343986209.db2.gz PHLRMLKPHZLDKR-KTKRTIGZSA-N 0 0 168.324 4.415 10 0 AIAERN CCCC/C=C\CCCCCCCO ZINC000137753780 166837343 /nfs/dbraw/zinc/83/73/43/166837343.db2.gz OVELCHRJIBKISD-WAYWQWQTSA-N 0 0 198.350 4.066 10 0 AIAERN C[C@@H]1Cc2ccccc2-c2ccccc21 ZINC000138034729 343987845 /nfs/dbraw/zinc/98/78/45/343987845.db2.gz OEVOTPDHCAGASB-LLVKDONJSA-N 0 0 194.277 4.013 10 0 AIAERN C[C@H]1Cc2ccccc2-c2ccccc21 ZINC000138034823 343987787 /nfs/dbraw/zinc/98/77/87/343987787.db2.gz OEVOTPDHCAGASB-NSHDSACASA-N 0 0 194.277 4.013 10 0 AIAERN CC(C)c1cc(F)c(F)cc1C(C)C ZINC000138501738 343988970 /nfs/dbraw/zinc/98/89/70/343988970.db2.gz GGCMSEHRVAYDRK-UHFFFAOYSA-N 0 0 198.256 4.212 10 0 AIAERN CCC[C@@H](CC)CCC(C)C ZINC000139130127 167040228 /nfs/dbraw/zinc/04/02/28/167040228.db2.gz CQCKNPUKBOITAX-LLVKDONJSA-N 0 0 156.313 4.249 10 0 AIAERN CCC[C@H](CC)CCC(C)C ZINC000139130234 167075242 /nfs/dbraw/zinc/07/52/42/167075242.db2.gz CQCKNPUKBOITAX-NSHDSACASA-N 0 0 156.313 4.249 10 0 AIAERN C=CC[C@@H](C=C)c1ccc(Cl)cc1 ZINC000139198493 343993773 /nfs/dbraw/zinc/99/37/73/343993773.db2.gz ZJFWFZOOOAQXFQ-SNVBAGLBSA-N 0 0 192.689 4.186 10 0 AIAERN CCCC[C@@H](C)[C@@H](C)C(C)C ZINC000139469915 571722361 /nfs/dbraw/zinc/72/23/61/571722361.db2.gz SJQAEXCGOLTHPG-MNOVXSKESA-N 0 0 156.313 4.105 10 0 AIAERN CCCC[C@H](C)[C@H](C)C(C)C ZINC000139470276 571721639 /nfs/dbraw/zinc/72/16/39/571721639.db2.gz SJQAEXCGOLTHPG-WDEREUQCSA-N 0 0 156.313 4.105 10 0 AIAERN CC1=C(C)c2cccc3cccc1c23 ZINC000139494562 571721279 /nfs/dbraw/zinc/72/12/79/571721279.db2.gz JGSMASRYITYKSR-UHFFFAOYSA-N 0 0 180.250 4.104 10 0 AIAERN FC(F)=CCCCCc1ccccc1 ZINC000139710256 571725385 /nfs/dbraw/zinc/72/53/85/571725385.db2.gz VIWHLWIHMWDCQZ-UHFFFAOYSA-N 0 0 196.240 4.180 10 0 AIAERN CC(C)c1coc2ccc(Cl)cc21 ZINC000139760375 571976588 /nfs/dbraw/zinc/97/65/88/571976588.db2.gz HBODQAPNDVOAIZ-UHFFFAOYSA-N 0 0 194.661 4.210 10 0 AIAERN CCCC[C@@H]1C[C@H]1CCCC ZINC000139987025 571789727 /nfs/dbraw/zinc/78/97/27/571789727.db2.gz NFTQIMBYKJVJIT-GHMZBOCLSA-N 0 0 154.297 4.003 10 0 AIAERN CC1(C)CCC[C@@H]1C1CCCCC1 ZINC000140016593 571992083 /nfs/dbraw/zinc/99/20/83/571992083.db2.gz FOFPZJOWGBADIY-GFCCVEGCSA-N 0 0 180.335 4.393 10 0 AIAERN CC1(C)CCC[C@H]1C1CCCCC1 ZINC000140016741 571993608 /nfs/dbraw/zinc/99/36/08/571993608.db2.gz FOFPZJOWGBADIY-LBPRGKRZSA-N 0 0 180.335 4.393 10 0 AIAERN CCCCCC[C@@H]1CC[C@@H](C)C1 ZINC000140027673 574047315 /nfs/dbraw/zinc/04/73/15/574047315.db2.gz HWRYHSGAVPPRHI-VXGBXAGGSA-N 0 0 168.324 4.393 10 0 AIAERN CCCCCC[C@H]1CC[C@@H](C)C1 ZINC000140027819 574047479 /nfs/dbraw/zinc/04/74/79/574047479.db2.gz HWRYHSGAVPPRHI-NEPJUHHUSA-N 0 0 168.324 4.393 10 0 AIAERN CCC[C@@H](C)C1CCC(C)CC1 ZINC000140044049 571994136 /nfs/dbraw/zinc/99/41/36/571994136.db2.gz HAYJDNGTQSBRDR-MOENNCHZSA-N 0 0 168.324 4.249 10 0 AIAERN CCCCCC[C@@H]1CC1(Cl)Cl ZINC000140095920 571727889 /nfs/dbraw/zinc/72/78/89/571727889.db2.gz ZDCAKKLRZDIXSV-MRVPVSSYSA-N 0 0 195.133 4.151 10 0 AIAERN CCCC/C=C/Sc1ccccc1 ZINC000140232026 343999155 /nfs/dbraw/zinc/99/91/55/343999155.db2.gz GZKFXALNMQIPEX-DHZHZOJOSA-N 0 0 192.327 4.483 10 0 AIAERN CC[C@@H](C)CC1([C@@H](C)CC)CC1 ZINC000140247137 343999022 /nfs/dbraw/zinc/99/90/22/343999022.db2.gz PVCNLNDLSZWNMM-MNOVXSKESA-N 0 0 168.324 4.249 10 0 AIAERN CC[C@H](C)CC1([C@@H](C)CC)CC1 ZINC000140247284 343998788 /nfs/dbraw/zinc/99/87/88/343998788.db2.gz PVCNLNDLSZWNMM-QWRGUYRKSA-N 0 0 168.324 4.249 10 0 AIAERN CC[C@@H](C)CC1([C@H](C)CC)CC1 ZINC000140247394 343999032 /nfs/dbraw/zinc/99/90/32/343999032.db2.gz PVCNLNDLSZWNMM-GHMZBOCLSA-N 0 0 168.324 4.249 10 0 AIAERN CC[C@@H](C)C1(C[C@@H](C)CC)CC1 ZINC000140247548 343999113 /nfs/dbraw/zinc/99/91/13/343999113.db2.gz PVCNLNDLSZWNMM-WDEREUQCSA-N 0 0 168.324 4.249 10 0 AIAERN CC[C@@H](C)C[C@@H](C)C(C)(C)C ZINC000140249931 571732229 /nfs/dbraw/zinc/73/22/29/571732229.db2.gz KXNFNEAZTWCHIL-NXEZZACHSA-N 0 0 156.313 4.105 10 0 AIAERN CC[C@H](C)C[C@H](C)C(C)(C)C ZINC000140250382 571731626 /nfs/dbraw/zinc/73/16/26/571731626.db2.gz KXNFNEAZTWCHIL-UWVGGRQHSA-N 0 0 156.313 4.105 10 0 AIAERN CC(C)(C)CC1=Cc2ccccc2C1 ZINC000140633572 571955703 /nfs/dbraw/zinc/95/57/03/571955703.db2.gz KHOHTLIZDQITBZ-UHFFFAOYSA-N 0 0 186.298 4.062 10 0 AIAERN CC(C)CC1C[C@@H](C)C[C@H](C)C1 ZINC000140752013 571743114 /nfs/dbraw/zinc/74/31/14/571743114.db2.gz YNATWYUUKWQWEL-QWRGUYRKSA-N 0 0 168.324 4.105 10 0 AIAERN CC(C)CC1C[C@H](C)C[C@@H](C)C1 ZINC000140752186 571743486 /nfs/dbraw/zinc/74/34/86/571743486.db2.gz YNATWYUUKWQWEL-GHMZBOCLSA-N 0 0 168.324 4.105 10 0 AIAERN CC(C)(C)/C=C/C=C/c1ccccc1 ZINC000140868038 571748274 /nfs/dbraw/zinc/74/82/74/571748274.db2.gz BODZIUNRXHFFNP-MKICQXMISA-N 0 0 186.298 4.302 10 0 AIAERN C1=CCCCCCCCCCC=1 ZINC000140885469 571746328 /nfs/dbraw/zinc/74/63/28/571746328.db2.gz FJTSGSJAXDYRTF-UHFFFAOYSA-N 0 0 164.292 4.222 10 0 AIAERN CCCCC1C(C)=C(C)C(C)=C1C ZINC000140983800 571744689 /nfs/dbraw/zinc/74/46/89/571744689.db2.gz KCTPXSVKZKTAAY-UHFFFAOYSA-N 0 0 178.319 4.479 10 0 AIAERN CC[C@@H]1CCCC[C@@]1(C)CC ZINC000141030473 572361950 /nfs/dbraw/zinc/36/19/50/572361950.db2.gz NTKDFMIXGROQBC-GHMZBOCLSA-N 0 0 154.297 4.003 10 0 AIAERN CC[C@@H]1CCCC[C@]1(C)CC ZINC000141030835 572364584 /nfs/dbraw/zinc/36/45/84/572364584.db2.gz NTKDFMIXGROQBC-MNOVXSKESA-N 0 0 154.297 4.003 10 0 AIAERN CCC(CC)[C@@H](C)C=C(C)C ZINC000141328034 571753398 /nfs/dbraw/zinc/75/33/98/571753398.db2.gz AQIBDARJRJYHHA-JTQLQIEISA-N 0 0 154.297 4.025 10 0 AIAERN CCC(CC)[C@H](C)C=C(C)C ZINC000141328173 571755872 /nfs/dbraw/zinc/75/58/72/571755872.db2.gz AQIBDARJRJYHHA-SNVBAGLBSA-N 0 0 154.297 4.025 10 0 AIAERN CC(C)=C(C)CCCC(C)C ZINC000141333894 571753286 /nfs/dbraw/zinc/75/32/86/571753286.db2.gz ITVBBBUPMROXSN-UHFFFAOYSA-N 0 0 154.297 4.169 10 0 AIAERN CCCC[C@H](C)C[C@@H](C)C(C)C ZINC000141460456 571756197 /nfs/dbraw/zinc/75/61/97/571756197.db2.gz IESSJVKAXJWJFD-NWDGAFQWSA-N 0 0 170.340 4.495 10 0 AIAERN CCCC[C@H](C)C[C@H](C)C(C)C ZINC000141460819 571754356 /nfs/dbraw/zinc/75/43/56/571754356.db2.gz IESSJVKAXJWJFD-RYUDHWBXSA-N 0 0 170.340 4.495 10 0 AIAERN C/C=C/c1cccc(Cl)c1Cl ZINC000141490366 344006263 /nfs/dbraw/zinc/00/62/63/344006263.db2.gz MMXIWYKJTHNEPP-DUXPYHPUSA-N 0 0 187.069 4.027 10 0 AIAERN CC(C)=Cc1cc2ccccc2s1 ZINC000141586994 344006889 /nfs/dbraw/zinc/00/68/89/344006889.db2.gz BTJKFAWHYAONAU-UHFFFAOYSA-N 0 0 188.295 4.325 10 0 AIAERN CC12CCCCC1(C)CCCC2 ZINC000141800364 344008419 /nfs/dbraw/zinc/00/84/19/344008419.db2.gz FUUGBGSHEIEQMS-UHFFFAOYSA-N 0 0 166.308 4.147 10 0 AIAERN CC/C=C(\CC)c1cc2ccccc2[nH]1 ZINC000142453342 571771999 /nfs/dbraw/zinc/77/19/99/571771999.db2.gz BTTNUXFHPHRNOG-YRNVUSSQSA-N 0 0 199.297 4.371 10 0 AIAERN CC(C)=CCC[C@@H](C)C(C)C ZINC000142639611 571776696 /nfs/dbraw/zinc/77/66/96/571776696.db2.gz YKLCTGXUPGKQDN-LLVKDONJSA-N 0 0 154.297 4.025 10 0 AIAERN C/C=C/CCc1ccc(C(C)C)cc1 ZINC000142875668 571780226 /nfs/dbraw/zinc/78/02/26/571780226.db2.gz WRQSXSHDYIJZBW-SNAWJCMRSA-N 0 0 188.314 4.319 10 0 AIAERN Cc1ccc2ccccc2c1C(F)F ZINC000142979291 344016193 /nfs/dbraw/zinc/01/61/93/344016193.db2.gz WXTFGEKZKDNONX-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Fc1ccc(C=C2CCCCC2)cc1 ZINC000143993289 541306294 /nfs/dbraw/zinc/30/62/94/541306294.db2.gz DJOPGYMFBHYTLA-UHFFFAOYSA-N 0 0 190.261 4.173 10 0 AIAERN Cc1cc2ccccc2cc1C(F)F ZINC000146037078 344037650 /nfs/dbraw/zinc/03/76/50/344037650.db2.gz WSTDGDCQJAHETE-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Clc1cscc1-c1ccccc1 ZINC000146504051 344040863 /nfs/dbraw/zinc/04/08/63/344040863.db2.gz BLLOBCGAAFACOB-UHFFFAOYSA-N 0 0 194.686 4.069 10 0 AIAERN Cc1ccc2c(c1)C(C)(C)[C@H](C)[C@H]2C ZINC000149150400 344062526 /nfs/dbraw/zinc/06/25/26/344062526.db2.gz KFJSPEOVBWRCDK-GHMZBOCLSA-N 0 0 188.314 4.026 10 0 AIAERN Cc1ccc2c(c1)C(C)(C)[C@H](C)[C@@H]2C ZINC000149150626 344062414 /nfs/dbraw/zinc/06/24/14/344062414.db2.gz KFJSPEOVBWRCDK-WDEREUQCSA-N 0 0 188.314 4.026 10 0 AIAERN Cc1ccc2c(c1)C(C)(C)[C@@H](C)[C@H]2C ZINC000149150857 344062320 /nfs/dbraw/zinc/06/23/20/344062320.db2.gz KFJSPEOVBWRCDK-MNOVXSKESA-N 0 0 188.314 4.026 10 0 AIAERN Cc1ccc2c(c1)C(C)(C)[C@@H](C)[C@@H]2C ZINC000149151053 344062316 /nfs/dbraw/zinc/06/23/16/344062316.db2.gz KFJSPEOVBWRCDK-QWRGUYRKSA-N 0 0 188.314 4.026 10 0 AIAERN Cc1cc(C(C)(C)C)cc(C)c1Cl ZINC000149480237 344066487 /nfs/dbraw/zinc/06/64/87/344066487.db2.gz NTIXAWZDPREBKN-UHFFFAOYSA-N 0 0 196.721 4.254 10 0 AIAERN C(/C=C/C1CCCC1)=C\C1CCCC1 ZINC000150009987 344075602 /nfs/dbraw/zinc/07/56/02/344075602.db2.gz ZDRYIBBIQATKDI-YDWXAUTNSA-N 0 0 190.330 4.479 10 0 AIAERN Cc1coc2cc(C)c(Cl)c(C)c12 ZINC000160628852 344172151 /nfs/dbraw/zinc/17/21/51/344172151.db2.gz JJWUKEMGNCEWOY-UHFFFAOYSA-N 0 0 194.661 4.011 10 0 AIAERN CCCCP1C2CCCC1CCC2 ZINC000167158969 344298581 /nfs/dbraw/zinc/29/85/81/344298581.db2.gz JTJFOMPBQCMJLA-UHFFFAOYSA-N 0 0 198.290 4.373 10 0 AIAERN C[Si](C)(C)C/C=C\c1ccccc1 ZINC000195756208 171170262 /nfs/dbraw/zinc/17/02/62/171170262.db2.gz QSOKYXQHVHZSER-YFHOEESVSA-N 0 0 190.362 4.038 10 0 AIAERN C[Si](C)(C)CC=C1CCCCC1 ZINC000196043952 344355469 /nfs/dbraw/zinc/35/54/69/344355469.db2.gz MXBJYMQIMKJXKC-UHFFFAOYSA-N 0 0 182.383 4.215 10 0 AIAERN CC(C)(C)C1=CCCCCCC1 ZINC000196175360 351774998 /nfs/dbraw/zinc/77/49/98/351774998.db2.gz YAEDRVJWOGAOFS-UHFFFAOYSA-N 0 0 166.308 4.313 10 0 AIAERN CCCC(=C(F)F)c1ccccc1 ZINC000196294442 351775605 /nfs/dbraw/zinc/77/56/05/351775605.db2.gz YTUBOVYLTBDYNN-UHFFFAOYSA-N 0 0 182.213 4.094 10 0 AIAERN c1cc2ccc(C3CCCCC3)cc2[nH]1 ZINC000196309291 169473612 /nfs/dbraw/zinc/47/36/12/169473612.db2.gz WFPKUKSVZQIXPF-UHFFFAOYSA-N 0 0 199.297 4.216 10 0 AIAERN Cc1cp(-c2cccs2)cc1C ZINC000196405013 344357422 /nfs/dbraw/zinc/35/74/22/344357422.db2.gz PETKIEGPADASOQ-UHFFFAOYSA-N 0 0 194.239 4.341 10 0 AIAERN C=C(Cl)c1ccc(C(=C)Cl)cc1 ZINC000196625038 351777092 /nfs/dbraw/zinc/77/70/92/351777092.db2.gz ZDTCELQUSOKZGG-UHFFFAOYSA-N 0 0 199.080 4.106 10 0 AIAERN CC(C)[Si](C)(C(C)C)C(C)C ZINC000196717876 344358768 /nfs/dbraw/zinc/35/87/68/344358768.db2.gz HVGYYRCQMTYPPY-UHFFFAOYSA-N 0 0 172.388 4.295 10 0 AIAERN CCCCCCc1cc(F)cc(F)c1 ZINC000196871348 571841700 /nfs/dbraw/zinc/84/17/00/571841700.db2.gz YCPFAXPMKCTYJL-UHFFFAOYSA-N 0 0 198.256 4.088 10 0 AIAERN CCCCC/C=C\C[Si](C)(C)C ZINC000198858355 344360642 /nfs/dbraw/zinc/36/06/42/344360642.db2.gz LCLSKLYVGAUBEW-KTKRTIGZSA-N 0 0 184.399 4.461 10 0 AIAERN C=C/C=C\CCCC/C=C\C=C ZINC000199228443 572882869 /nfs/dbraw/zinc/88/28/69/572882869.db2.gz AZFPLFMWCSKGEP-SFECMWDFSA-N 0 0 162.276 4.031 10 0 AIAERN Cc1cccc2cc(C)c(C)c(C)c12 ZINC000200907174 344363807 /nfs/dbraw/zinc/36/38/07/344363807.db2.gz NEFXBJYBHJHCMZ-UHFFFAOYSA-N 0 0 184.282 4.073 10 0 AIAERN Cc1cscc1-c1ccc(C)cc1 ZINC000202793925 344367608 /nfs/dbraw/zinc/36/76/08/344367608.db2.gz ORXGQTNMBBCHBA-UHFFFAOYSA-N 0 0 188.295 4.032 10 0 AIAERN CC(C)[C@@H]1CC[C@H]2CCCC[C@H]2C1 ZINC000203142873 371704172 /nfs/dbraw/zinc/70/41/72/371704172.db2.gz RIVBBHMGRSGNTJ-UPJWGTAASA-N 0 0 180.335 4.249 10 0 AIAERN CCCC[C@@H](CC)CC1CC1 ZINC000204744990 344370027 /nfs/dbraw/zinc/37/00/27/344370027.db2.gz CQPZUPXNQWAYQL-SNVBAGLBSA-N 0 0 154.297 4.003 10 0 AIAERN CCCC[C@H](CC)CC1CC1 ZINC000204745008 344370227 /nfs/dbraw/zinc/37/02/27/344370227.db2.gz CQPZUPXNQWAYQL-JTQLQIEISA-N 0 0 154.297 4.003 10 0 AIAERN C/C=C\[C@H](C)C[C@@H](C)CC(C)C ZINC000204871377 572628311 /nfs/dbraw/zinc/62/83/11/572628311.db2.gz LXWJHTNMVCPDHG-MVSYMCDOSA-N 0 0 168.324 4.271 10 0 AIAERN C/C=C1/CCC(C)=C2C=CC(C)=C2C1 ZINC000204880498 572658726 /nfs/dbraw/zinc/65/87/26/572658726.db2.gz YJSBPHVIVFLSNV-QCDXTXTGSA-N 0 0 186.298 4.319 10 0 AIAERN C1=CC2(C=CC13CC3)CCCCCC2 ZINC000205010730 572940898 /nfs/dbraw/zinc/94/08/98/572940898.db2.gz HDAGTCKYLWVAST-UHFFFAOYSA-N 0 0 188.314 4.233 10 0 AIAERN C[Si](C)(C)C1CCCCCC1 ZINC000205018947 572948327 /nfs/dbraw/zinc/94/83/27/572948327.db2.gz IELNLHOSGOOGDG-UHFFFAOYSA-N 0 0 170.372 4.049 10 0 AIAERN C1=C[C@H](C2=CC=CCC2)c2ccccc21 ZINC000205238230 573203465 /nfs/dbraw/zinc/20/34/65/573203465.db2.gz XCJISUOZCIKKJZ-OAHLLOKOSA-N 0 0 194.277 4.073 10 0 AIAERN C1=C[C@@H](C2=CC=CCC2)c2ccccc21 ZINC000205238246 573203114 /nfs/dbraw/zinc/20/31/14/573203114.db2.gz XCJISUOZCIKKJZ-HNNXBMFYSA-N 0 0 194.277 4.073 10 0 AIAERN CCCOC1CCC(C(C)(C)C)CC1 ZINC000205253301 573339150 /nfs/dbraw/zinc/33/91/50/573339150.db2.gz GJIJUPRXABWIFA-UHFFFAOYSA-N 0 0 198.350 4.018 10 0 AIAERN C/C(Cl)=C\CC/C=C(\C)Cl ZINC000205270996 573737294 /nfs/dbraw/zinc/73/72/94/573737294.db2.gz QEKBURKTKNUPJK-KQQUZDAGSA-N 0 0 179.090 4.052 10 0 AIAERN C/C(Cl)=C\CC/C=C(/C)Cl ZINC000205271011 573735688 /nfs/dbraw/zinc/73/56/88/573735688.db2.gz QEKBURKTKNUPJK-CGXWXWIYSA-N 0 0 179.090 4.052 10 0 AIAERN C1=C(c2ccccc2)CC2=C1CCCC2 ZINC000205287710 572993315 /nfs/dbraw/zinc/99/33/15/572993315.db2.gz FSHYOETVGZNUQW-UHFFFAOYSA-N 0 0 196.293 4.344 10 0 AIAERN Cc1ccc(Cl)c2c(C)cccc12 ZINC000205775214 572330752 /nfs/dbraw/zinc/33/07/52/572330752.db2.gz RTBTZJMULNBVHT-UHFFFAOYSA-N 0 0 190.673 4.110 10 0 AIAERN FC(F)(F)C/C=C/C1CCCCC1 ZINC000205779398 344374870 /nfs/dbraw/zinc/37/48/70/344374870.db2.gz VKGWETADAIZVBA-QPJJXVBHSA-N 0 0 192.224 4.075 10 0 AIAERN CCCCC(CCC)(CCC)OC ZINC000205802142 572332807 /nfs/dbraw/zinc/33/28/07/572332807.db2.gz ATMSKJVFHYGKDX-UHFFFAOYSA-N 0 0 186.339 4.162 10 0 AIAERN CCCCC[C@@](CC)(CCC)OC ZINC000205802258 572331226 /nfs/dbraw/zinc/33/12/26/572331226.db2.gz IQGOVJXCWZOXKZ-GFCCVEGCSA-N 0 0 186.339 4.162 10 0 AIAERN CCCCCCC(CC)(CC)OC ZINC000205802339 572333324 /nfs/dbraw/zinc/33/33/24/572333324.db2.gz ZNSWSIWHGDUXNW-UHFFFAOYSA-N 0 0 186.339 4.162 10 0 AIAERN CC(C)CC[C@H]1C=CCC[C@H]1C ZINC000205840051 573922617 /nfs/dbraw/zinc/92/26/17/573922617.db2.gz RGTIOYBWWCOGAE-VXGBXAGGSA-N 0 0 166.308 4.025 10 0 AIAERN CC(C)CC[C@H]1C=CCC[C@@H]1C ZINC000205840066 573921818 /nfs/dbraw/zinc/92/18/18/573921818.db2.gz RGTIOYBWWCOGAE-NWDGAFQWSA-N 0 0 166.308 4.025 10 0 AIAERN CC(C)CC[C@@H]1C=CCC[C@H]1C ZINC000205840081 573920767 /nfs/dbraw/zinc/92/07/67/573920767.db2.gz RGTIOYBWWCOGAE-NEPJUHHUSA-N 0 0 166.308 4.025 10 0 AIAERN CC(C)CC[C@@H]1C=CCC[C@@H]1C ZINC000205840094 573921501 /nfs/dbraw/zinc/92/15/01/573921501.db2.gz RGTIOYBWWCOGAE-RYUDHWBXSA-N 0 0 166.308 4.025 10 0 AIAERN CC1=CC[C@@H]2C(=C1)CCCC2(C)C ZINC000205840554 572331808 /nfs/dbraw/zinc/33/18/08/572331808.db2.gz UPAMNGHIARLKHV-GFCCVEGCSA-N 0 0 176.303 4.089 10 0 AIAERN Cc1cc2c(c(C)c1C)CCC[C@@H]2C ZINC000205850909 572330739 /nfs/dbraw/zinc/33/07/39/572330739.db2.gz ZOLODEDLIFDQIA-VIFPVBQESA-N 0 0 188.314 4.052 10 0 AIAERN CCCC/C(Cl)=C\C(C)(C)C ZINC000206079199 572348398 /nfs/dbraw/zinc/34/83/98/572348398.db2.gz MWXLGGIYODZPKN-CMDGGOBGSA-N 0 0 174.715 4.345 10 0 AIAERN CCCC/C(Cl)=C/C(C)(C)C ZINC000206079220 572346249 /nfs/dbraw/zinc/34/62/49/572346249.db2.gz MWXLGGIYODZPKN-HJWRWDBZSA-N 0 0 174.715 4.345 10 0 AIAERN CC/C(=C/c1ccccc1)C(C)C ZINC000206189444 572363525 /nfs/dbraw/zinc/36/35/25/572363525.db2.gz JXUBAQOIOWJNDQ-RAXLEYEMSA-N 0 0 174.287 4.136 10 0 AIAERN C/C=C(\CC)[C@@H](C)c1ccccc1 ZINC000206189487 572363495 /nfs/dbraw/zinc/36/34/95/572363495.db2.gz FAHCUVNTEKKPQJ-DWGGBAKOSA-N 0 0 174.287 4.146 10 0 AIAERN C/C=C(/CC)[C@H](C)c1ccccc1 ZINC000206189578 572360844 /nfs/dbraw/zinc/36/08/44/572360844.db2.gz FAHCUVNTEKKPQJ-JXMFCEOTSA-N 0 0 174.287 4.146 10 0 AIAERN CC(=C=CC=C=C(C)C1CC1)C1CC1 ZINC000206373743 571983015 /nfs/dbraw/zinc/98/30/15/571983015.db2.gz DYFVYHBTRNULCK-UHFFFAOYSA-N 0 0 186.298 4.009 10 0 AIAERN C[C@H]1CCCCC(C)(C)CCC1 ZINC000206475687 572043049 /nfs/dbraw/zinc/04/30/49/572043049.db2.gz ZBCDPJWIVVRIKR-NSHDSACASA-N 0 0 168.324 4.393 10 0 AIAERN CCC1=CC(C)(C)CCC1(C)C ZINC000206607465 572050050 /nfs/dbraw/zinc/05/00/50/572050050.db2.gz XLADFJUSXWDLMY-UHFFFAOYSA-N 0 0 166.308 4.169 10 0 AIAERN CC[C@@H](C)CC/C=C/CC(C)C ZINC000206616548 572052933 /nfs/dbraw/zinc/05/29/33/572052933.db2.gz XEMALUBPSMYCAN-NNNHXZLVSA-N 0 0 168.324 4.415 10 0 AIAERN CC(C)(C)O[C@H]1/C=C\CCCCCC1 ZINC000206634174 572059266 /nfs/dbraw/zinc/05/92/66/572059266.db2.gz XLKPYFPPQINYHR-CUZBXDDWSA-N 0 0 196.334 4.081 10 0 AIAERN CCCCCCC(=O)[C@H](CC)CCC ZINC000206708715 572378116 /nfs/dbraw/zinc/37/81/16/572378116.db2.gz YJYVIXFDHXUJGR-GFCCVEGCSA-N 0 0 198.350 4.352 10 0 AIAERN C/C=C\[C@@H](c1ccccc1)C(C)C ZINC000206723858 572381288 /nfs/dbraw/zinc/38/12/88/572381288.db2.gz LRXGHIYZVXFYRP-IBSXUBTNSA-N 0 0 174.287 4.002 10 0 AIAERN CC[C@@H](C)S/C=C/c1ccccc1 ZINC000206862051 572401688 /nfs/dbraw/zinc/40/16/88/572401688.db2.gz OIKCTJVFXFCOCI-PBQZMEPESA-N 0 0 192.327 4.189 10 0 AIAERN CC1(C)C=CC[C@]2(C)CCCC[C@H]12 ZINC000206932346 572408348 /nfs/dbraw/zinc/40/83/48/572408348.db2.gz PKMRSXMOEGMKDP-YPMHNXCESA-N 0 0 178.319 4.169 10 0 AIAERN CCc1ccc2c(C)cccc2c1C ZINC000206968002 572415894 /nfs/dbraw/zinc/41/58/94/572415894.db2.gz ZYEBKFSGACOBSG-UHFFFAOYSA-N 0 0 184.282 4.019 10 0 AIAERN C/C=C(/Cl)CC/C(Cl)=C/C ZINC000207000697 572417652 /nfs/dbraw/zinc/41/76/52/572417652.db2.gz WAHWPXLHEKWQQL-KYPMKJFLSA-N 0 0 179.090 4.052 10 0 AIAERN C/C=C\CC(=C(F)F)c1ccccc1 ZINC000207006730 572417957 /nfs/dbraw/zinc/41/79/57/572417957.db2.gz OSUIDCXPEHYFBW-IHWYPQMZSA-N 0 0 194.224 4.260 10 0 AIAERN C1=CC=C(C23CCC(CC2)C3)CC=C1 ZINC000207163446 572444515 /nfs/dbraw/zinc/44/45/15/572444515.db2.gz YUGCVODVUKQJRS-UHFFFAOYSA-N 0 0 186.298 4.009 10 0 AIAERN C/C(=C\[Si](C)(C)C)c1cccs1 ZINC000207257016 572447956 /nfs/dbraw/zinc/44/79/56/572447956.db2.gz NAEWHUSOELGTLV-CMDGGOBGSA-N 0 0 196.391 4.029 10 0 AIAERN CC/C=C(\C)CSC/C(C)=C\CC ZINC000207364451 571913367 /nfs/dbraw/zinc/91/33/67/571913367.db2.gz HLZFXTCXQVVTRB-NTLHZVPKSA-N 0 0 198.375 4.432 10 0 AIAERN CC/C=C(\C)CSC/C(C)=C/CC ZINC000207364539 572453887 /nfs/dbraw/zinc/45/38/87/572453887.db2.gz HLZFXTCXQVVTRB-MKICQXMISA-N 0 0 198.375 4.432 10 0 AIAERN C=C/C=C\CCCCc1ccccc1 ZINC000207470312 572469039 /nfs/dbraw/zinc/46/90/39/572469039.db2.gz QPTDLSDPMULKSL-ARJAWSKDSA-N 0 0 186.298 4.142 10 0 AIAERN Cc1ccc2c(C)ccc(C(C)C)cc1-2 ZINC000207473013 572223587 /nfs/dbraw/zinc/22/35/87/572223587.db2.gz RIBCRKIZRUTKPJ-UHFFFAOYSA-N 0 0 197.301 4.405 10 0 AIAERN C[Si](C)(C)[C@H]1C[C@H]1C1CCCCC1 ZINC000207551500 572487222 /nfs/dbraw/zinc/48/72/22/572487222.db2.gz LVJJNCFCDOEBBU-RYUDHWBXSA-N 0 0 196.410 4.295 10 0 AIAERN C(=C\c1ccccc1)\CC1CCCC1 ZINC000207581585 572661121 /nfs/dbraw/zinc/66/11/21/572661121.db2.gz BJWPWKCQVCBQEW-WDZFZDKYSA-N 0 0 186.298 4.280 10 0 AIAERN CCC/C=C(/Cl)c1ccccc1 ZINC000207662969 572498867 /nfs/dbraw/zinc/49/88/67/572498867.db2.gz BKPXKTZTSQENTJ-PKNBQFBNSA-N 0 0 180.678 4.066 10 0 AIAERN CCC/C=C(\Cl)c1ccccc1 ZINC000207663017 572496749 /nfs/dbraw/zinc/49/67/49/572496749.db2.gz BKPXKTZTSQENTJ-LUAWRHEFSA-N 0 0 180.678 4.066 10 0 AIAERN Cc1oc2ccc(C(C)C)cc2c1C ZINC000211753605 169010203 /nfs/dbraw/zinc/01/02/03/169010203.db2.gz MOMYHHUONPEGIR-UHFFFAOYSA-N 0 0 188.270 4.173 10 0 AIAERN C/C=C/CCCCCCCC[C@H](C)O ZINC000212876861 571920384 /nfs/dbraw/zinc/92/03/84/571920384.db2.gz CCLRMHLYPZWZMU-OOPCZODUSA-N 0 0 198.350 4.064 10 0 AIAERN Cc1cccc2[nH]c(C3CCCC3)cc21 ZINC000214187640 571731123 /nfs/dbraw/zinc/73/11/23/571731123.db2.gz XLLMNGNDSMEMGA-UHFFFAOYSA-N 0 0 199.297 4.134 10 0 AIAERN CC(C)=CCC/C(C)=C/C=C\Cl ZINC000214717800 571944293 /nfs/dbraw/zinc/94/42/93/571944293.db2.gz QAIJDSCUXNOSLU-WZGGBKBVSA-N 0 0 184.710 4.432 10 0 AIAERN CC(C)=CCC/C(C)=C/C=C/Cl ZINC000214717908 573622558 /nfs/dbraw/zinc/62/25/58/573622558.db2.gz QAIJDSCUXNOSLU-NBBRJXQPSA-N 0 0 184.710 4.432 10 0 AIAERN C/C=C/[C@H](c1ccccc1)C(C)C ZINC000214802775 573713778 /nfs/dbraw/zinc/71/37/78/573713778.db2.gz LRXGHIYZVXFYRP-GBVBUYCNSA-N 0 0 174.287 4.002 10 0 AIAERN F/C=C\c1ccc(-c2ccccc2)cc1 ZINC000216073651 571857672 /nfs/dbraw/zinc/85/76/72/571857672.db2.gz YCGVKTYJQXZYBV-KHPPLWFESA-N 0 0 198.240 4.294 10 0 AIAERN CC(C)(C)/C=C/c1c[nH]c2ccccc12 ZINC000216496532 573962297 /nfs/dbraw/zinc/96/22/97/573962297.db2.gz ODBOGNBZNXIUII-CMDGGOBGSA-N 0 0 199.297 4.227 10 0 AIAERN CCCCC/C=C(/CC(C)C)OC ZINC000216505980 573966110 /nfs/dbraw/zinc/96/61/10/573966110.db2.gz WFVAMNSHTBVPFW-XFXZXTDPSA-N 0 0 184.323 4.143 10 0 AIAERN CCC[C@@H]1CCC[C@@H]2CCCC[C@@H]12 ZINC000216581553 167052795 /nfs/dbraw/zinc/05/27/95/167052795.db2.gz HIXIFRGJVIZERN-AGIUHOORSA-N 0 0 180.335 4.393 10 0 AIAERN CCC[C@H]1CCC[C@@H]2CCCC[C@@H]12 ZINC000216581594 167088592 /nfs/dbraw/zinc/08/85/92/167088592.db2.gz HIXIFRGJVIZERN-AVGNSLFASA-N 0 0 180.335 4.393 10 0 AIAERN CCC[C@@H]1CCC[C@H]2CCCC[C@@H]12 ZINC000216581642 167052852 /nfs/dbraw/zinc/05/28/52/167052852.db2.gz HIXIFRGJVIZERN-UPJWGTAASA-N 0 0 180.335 4.393 10 0 AIAERN CCC[C@H]1CCC[C@H]2CCCC[C@H]21 ZINC000216581689 167088396 /nfs/dbraw/zinc/08/83/96/167088396.db2.gz HIXIFRGJVIZERN-XQQFMLRXSA-N 0 0 180.335 4.393 10 0 AIAERN CCCC/C=C/C[Si](C)(C)C ZINC000217840682 344406620 /nfs/dbraw/zinc/40/66/20/344406620.db2.gz UGNHZGDOTJSVAL-CMDGGOBGSA-N 0 0 170.372 4.071 10 0 AIAERN CCCC/C=C(\Cl)CCCC ZINC000218150593 344409588 /nfs/dbraw/zinc/40/95/88/344409588.db2.gz JEPALKQDMGDTCB-KTKRTIGZSA-N 0 0 174.715 4.490 10 0 AIAERN CC1(C)CC=Cc2cc(Cl)ccc21 ZINC000220123419 344430670 /nfs/dbraw/zinc/43/06/70/344430670.db2.gz RXXYLTNEQJXFSP-UHFFFAOYSA-N 0 0 192.689 4.035 10 0 AIAERN CC(C)=CCCCCCCCCCO ZINC000220436124 344432871 /nfs/dbraw/zinc/43/28/71/344432871.db2.gz FXRWMOFQPTUFRV-UHFFFAOYSA-N 0 0 198.350 4.066 10 0 AIAERN C/C=C/C(=C/Cl)CCCCC ZINC000220695798 573546153 /nfs/dbraw/zinc/54/61/53/573546153.db2.gz XKKTVMZGHMRCQN-NPCXPQRZSA-N 0 0 172.699 4.266 10 0 AIAERN C/C=C/C(=C\Cl)CCCCC ZINC000220695875 573543950 /nfs/dbraw/zinc/54/39/50/573543950.db2.gz XKKTVMZGHMRCQN-OXSFDCBASA-N 0 0 172.699 4.266 10 0 AIAERN C=C/C=C/CCC1=CCCCCC1 ZINC000221640882 573637743 /nfs/dbraw/zinc/63/77/43/573637743.db2.gz MVDIXEXYCFFMML-ONEGZZNKSA-N 0 0 176.303 4.399 10 0 AIAERN C/C=C/C(C)(C)[C@@H](C)C=C(C)C ZINC000224921947 344474145 /nfs/dbraw/zinc/47/41/45/344474145.db2.gz ZYHLZRZZUVIUHV-AEZGRPFRSA-N 0 0 166.308 4.191 10 0 AIAERN C/C=C/C(C)(C)[C@H](C)C=C(C)C ZINC000224922024 344473977 /nfs/dbraw/zinc/47/39/77/344473977.db2.gz ZYHLZRZZUVIUHV-WSKFYRRCSA-N 0 0 166.308 4.191 10 0 AIAERN CCc1cccc(Cl)c1C(C)(C)C ZINC000224998884 573098422 /nfs/dbraw/zinc/09/84/22/573098422.db2.gz NELNSPRKDXFOAS-UHFFFAOYSA-N 0 0 196.721 4.200 10 0 AIAERN C/C=C(/CCC)c1cc2ccccc2[nH]1 ZINC000225054511 573093967 /nfs/dbraw/zinc/09/39/67/573093967.db2.gz BSBSIBMGFXKAGD-WCIBSUBMSA-N 0 0 199.297 4.371 10 0 AIAERN CC(C)(C)S/C=C\c1ccccc1 ZINC000225223097 344478710 /nfs/dbraw/zinc/47/87/10/344478710.db2.gz DORDIOUISNFCLI-KTKRTIGZSA-N 0 0 192.327 4.189 10 0 AIAERN CC(C)(C)CC(=O)C(C)(C)C(C)(C)C ZINC000225300836 573143807 /nfs/dbraw/zinc/14/38/07/573143807.db2.gz PVFJHNNAAKJXTJ-UHFFFAOYSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)=C(C)CCC(C)(C)C ZINC000225589103 573169163 /nfs/dbraw/zinc/16/91/63/573169163.db2.gz GWJHHWYBMZQCSO-UHFFFAOYSA-N 0 0 154.297 4.169 10 0 AIAERN CC(C)=CCCCCC(C)C ZINC000231577798 573356493 /nfs/dbraw/zinc/35/64/93/573356493.db2.gz ZAQWXMVVVKUMEV-UHFFFAOYSA-N 0 0 154.297 4.169 10 0 AIAERN C[C@@H]1CCC[C@@H]1c1c[nH]c2ccccc21 ZINC000235258562 571711799 /nfs/dbraw/zinc/71/17/99/571711799.db2.gz UWZAODCIWKCXFS-MNOVXSKESA-N 0 0 199.297 4.072 10 0 AIAERN C[C@@H]1CCC[C@H]1c1c[nH]c2ccccc12 ZINC000235277702 571718086 /nfs/dbraw/zinc/71/80/86/571718086.db2.gz UWZAODCIWKCXFS-GHMZBOCLSA-N 0 0 199.297 4.072 10 0 AIAERN C[C@@H]1CC[C@H](c2c[nH]c3ccccc32)C1 ZINC000235378428 571854695 /nfs/dbraw/zinc/85/46/95/571854695.db2.gz PODVDEAWMSKLQY-MNOVXSKESA-N 0 0 199.297 4.072 10 0 AIAERN C[C@@H]1CC[C@@H](c2c[nH]c3ccccc23)C1 ZINC000235386893 571864858 /nfs/dbraw/zinc/86/48/58/571864858.db2.gz PODVDEAWMSKLQY-GHMZBOCLSA-N 0 0 199.297 4.072 10 0 AIAERN C[C@H]1CCC[C@@H]1c1c[nH]c2ccccc12 ZINC000235579731 572022700 /nfs/dbraw/zinc/02/27/00/572022700.db2.gz UWZAODCIWKCXFS-QWRGUYRKSA-N 0 0 199.297 4.072 10 0 AIAERN C[C@H]1CC[C@H](c2c[nH]c3ccccc23)C1 ZINC000235686810 572233732 /nfs/dbraw/zinc/23/37/32/572233732.db2.gz PODVDEAWMSKLQY-QWRGUYRKSA-N 0 0 199.297 4.072 10 0 AIAERN C[C@H]1CC[C@@H](c2c[nH]c3ccccc23)C1 ZINC000235703777 571783674 /nfs/dbraw/zinc/78/36/74/571783674.db2.gz PODVDEAWMSKLQY-WDEREUQCSA-N 0 0 199.297 4.072 10 0 AIAERN Cc1cccc2c(C3CCCC3)c[nH]c21 ZINC000235921209 572461008 /nfs/dbraw/zinc/46/10/08/572461008.db2.gz NDEAQIXCVYNOPC-UHFFFAOYSA-N 0 0 199.297 4.134 10 0 AIAERN Cc1cc2c(C3CCC3)c[nH]c2c(C)c1 ZINC000235983997 572562553 /nfs/dbraw/zinc/56/25/53/572562553.db2.gz IGJDOINXBDRLTI-UHFFFAOYSA-N 0 0 199.297 4.052 10 0 AIAERN C/C=C/C[C@@H](C)c1ccc(C)s1 ZINC000238016364 573704339 /nfs/dbraw/zinc/70/43/39/573704339.db2.gz HXGWBXPOZBLGOP-XNPJLODASA-N 0 0 180.316 4.126 10 0 AIAERN C/C=C/C[C@@H](C)c1sccc1C ZINC000238016455 573706540 /nfs/dbraw/zinc/70/65/40/573706540.db2.gz KKDMNZYGZNLGBT-XNPJLODASA-N 0 0 180.316 4.126 10 0 AIAERN CC1(C)CC(=CCl)CC(C)(C)C1 ZINC000238175631 573898820 /nfs/dbraw/zinc/89/88/20/573898820.db2.gz KBJOCUWFHNNMDI-UHFFFAOYSA-N 0 0 186.726 4.345 10 0 AIAERN CC/C(C)=C(C)\C(Cl)=C\Cl ZINC000238179662 572968538 /nfs/dbraw/zinc/96/85/38/572968538.db2.gz KPUPADBREZQZSK-HSHIGALWSA-N 0 0 179.090 4.052 10 0 AIAERN CCCC(CCC)c1sccc1N ZINC000238183382 351818785 /nfs/dbraw/zinc/81/87/85/351818785.db2.gz YYDJPOSZMBAUQY-UHFFFAOYSA-N 0 0 197.347 4.014 10 0 AIAERN CC(C)OC1=CC[C@@H](C(C)(C)C)CC1 ZINC000238186285 573919839 /nfs/dbraw/zinc/91/98/39/573919839.db2.gz IXTZMOWMEMQFMU-LLVKDONJSA-N 0 0 196.334 4.142 10 0 AIAERN CC(C)OC1=CC[C@H](C(C)(C)C)CC1 ZINC000238186331 573920094 /nfs/dbraw/zinc/92/00/94/573920094.db2.gz IXTZMOWMEMQFMU-NSHDSACASA-N 0 0 196.334 4.142 10 0 AIAERN CCCC/C=C(/C)CCCCCCO ZINC000238189215 572977810 /nfs/dbraw/zinc/97/78/10/572977810.db2.gz GZOAXRIZZXWLHX-RAXLEYEMSA-N 0 0 198.350 4.066 10 0 AIAERN CCCC/C=C(/CCCC)CCCO ZINC000238189673 572976961 /nfs/dbraw/zinc/97/69/61/572976961.db2.gz MKSFBPDXGQKMOZ-RAXLEYEMSA-N 0 0 198.350 4.066 10 0 AIAERN CC1CCC(=COC2CCCC2)CC1 ZINC000238197605 573937386 /nfs/dbraw/zinc/93/73/86/573937386.db2.gz LMXXHHFQJCOQLV-UHFFFAOYSA-N 0 0 194.318 4.040 10 0 AIAERN CC1(C)CCCC(C)(C)C1=CCl ZINC000238200131 573930155 /nfs/dbraw/zinc/93/01/55/573930155.db2.gz BYTKWSWVCBDIND-UHFFFAOYSA-N 0 0 186.726 4.345 10 0 AIAERN CCC(CC)(CC)Nc1ccccc1 ZINC000238205173 572334371 /nfs/dbraw/zinc/33/43/71/572334371.db2.gz QYTLHZIOOCPTPC-UHFFFAOYSA-N 0 0 191.318 4.067 10 0 AIAERN CCCCC[C@@H](C)c1cc(C)[nH]c1C ZINC000238206602 572338337 /nfs/dbraw/zinc/33/83/37/572338337.db2.gz OTFSCORTMVQSBJ-SNVBAGLBSA-N 0 0 193.334 4.315 10 0 AIAERN CC1(C)CC=C(OC2CCCC2)CC1 ZINC000238209166 573956522 /nfs/dbraw/zinc/95/65/22/573956522.db2.gz FUGVZROMJKRTMB-UHFFFAOYSA-N 0 0 194.318 4.040 10 0 AIAERN C/C=C(/CCC)[C@H](O)CCCCCC ZINC000238209184 572337939 /nfs/dbraw/zinc/33/79/39/572337939.db2.gz MIUZYYDHFWIXBK-MVXISAMASA-N 0 0 198.350 4.064 10 0 AIAERN CCCC=C(C)Nc1ccc(C)cc1 ZINC000238211701 573960495 /nfs/dbraw/zinc/96/04/95/573960495.db2.gz YBKRNPIYZZVPLB-SDQBBNPISA-N 0 0 189.302 4.111 10 0 AIAERN CCCC=C(CC)Nc1ccccc1 ZINC000238212093 573961623 /nfs/dbraw/zinc/96/16/23/573961623.db2.gz NGRRNMZYTDZANT-XFXZXTDPSA-N 0 0 189.302 4.193 10 0 AIAERN CCCC/C=C/C[C@H](O)CCCCC ZINC000238215543 572342024 /nfs/dbraw/zinc/34/20/24/572342024.db2.gz FZCYLTSQRZJZTQ-AORWBKJGSA-N 0 0 198.350 4.064 10 0 AIAERN CC/C=C/C[C@@H](C)c1cccs1 ZINC000238221266 572373400 /nfs/dbraw/zinc/37/34/00/572373400.db2.gz SIUURIKSRNMNEN-ORAHPGNNSA-N 0 0 180.316 4.208 10 0 AIAERN CC/C=C/C[C@H](C)c1cccs1 ZINC000238222334 572376401 /nfs/dbraw/zinc/37/64/01/572376401.db2.gz SIUURIKSRNMNEN-YEZKRMTDSA-N 0 0 180.316 4.208 10 0 AIAERN C/C=C(/CCC)[C@@H](O)CCCCCC ZINC000238223780 572385727 /nfs/dbraw/zinc/38/57/27/572385727.db2.gz MIUZYYDHFWIXBK-TZQNSNDFSA-N 0 0 198.350 4.064 10 0 AIAERN CCC/C=C(\C)[C@@H](O)CCCCCC ZINC000238223997 572378571 /nfs/dbraw/zinc/37/85/71/572378571.db2.gz PTWVRVSZVAPVMA-XSNHNAGMSA-N 0 0 198.350 4.064 10 0 AIAERN CCCCCC[C@H](O)CC(C)=C(C)C ZINC000238224256 572380618 /nfs/dbraw/zinc/38/06/18/572380618.db2.gz OWNATYHMUVNUAH-ZDUSSCGKSA-N 0 0 198.350 4.064 10 0 AIAERN CCCCCC[C@H](O)CCC=C(C)C ZINC000238224328 572382754 /nfs/dbraw/zinc/38/27/54/572382754.db2.gz XPFRXVMJWPEMQL-ZDUSSCGKSA-N 0 0 198.350 4.064 10 0 AIAERN CCC/C=C/C[C@@H](O)CCCCCC ZINC000238224955 572387386 /nfs/dbraw/zinc/38/73/86/572387386.db2.gz HVCZWEKFHIOQLK-BUUCAEBMSA-N 0 0 198.350 4.064 10 0 AIAERN CCCC/C=C/[C@@H](O)CCCCCC ZINC000238225649 572386288 /nfs/dbraw/zinc/38/62/88/572386288.db2.gz QTHSHSQYKQKVMV-YGNAEDSMSA-N 0 0 198.350 4.064 10 0 AIAERN CCCCC[C@H](C)c1cc(C)[nH]c1C ZINC000238230655 572403300 /nfs/dbraw/zinc/40/33/00/572403300.db2.gz OTFSCORTMVQSBJ-JTQLQIEISA-N 0 0 193.334 4.315 10 0 AIAERN CCCCCCc1cc(CCC)c[nH]1 ZINC000238231121 344796646 /nfs/dbraw/zinc/79/66/46/344796646.db2.gz FHICMEPRFFOYKE-UHFFFAOYSA-N 0 0 193.334 4.090 10 0 AIAERN CCCCCCc1cc(F)cs1 ZINC000238231218 572399932 /nfs/dbraw/zinc/39/99/32/572399932.db2.gz SBFNNEYQEGFZDR-UHFFFAOYSA-N 0 0 186.295 4.010 10 0 AIAERN CCCCCCc1ccc(F)s1 ZINC000238231707 572399091 /nfs/dbraw/zinc/39/90/91/572399091.db2.gz PBVVCMJNGMLTGQ-UHFFFAOYSA-N 0 0 186.295 4.010 10 0 AIAERN CCCCCCc1ccsc1F ZINC000238232158 572409653 /nfs/dbraw/zinc/40/96/53/572409653.db2.gz FAVQNQHTYXNAFA-UHFFFAOYSA-N 0 0 186.295 4.010 10 0 AIAERN CCCCCCc1csc(F)c1 ZINC000238232514 572410771 /nfs/dbraw/zinc/41/07/71/572410771.db2.gz UITNZUIMBKYGOZ-UHFFFAOYSA-N 0 0 186.295 4.010 10 0 AIAERN CCCC/C(CC)=C(\CO)CCCC ZINC000238233720 572405047 /nfs/dbraw/zinc/40/50/47/572405047.db2.gz VTYPPGKFHJLGCD-SEYXRHQNSA-N 0 0 198.350 4.066 10 0 AIAERN CCCCC/C=C/CCCC[C@@H](C)O ZINC000238235454 572419702 /nfs/dbraw/zinc/41/97/02/572419702.db2.gz MBFBTEMPCHZDNZ-SBDDDAINSA-N 0 0 198.350 4.064 10 0 AIAERN CCCCC/C=C/CCCC[C@H](C)O ZINC000238235468 572422007 /nfs/dbraw/zinc/42/20/07/572422007.db2.gz MBFBTEMPCHZDNZ-GWJCSSMESA-N 0 0 198.350 4.064 10 0 AIAERN CCCC/C=C/C[C@@H](O)CCCCC ZINC000238237792 572420709 /nfs/dbraw/zinc/42/07/09/572420709.db2.gz FZCYLTSQRZJZTQ-FROQITRMSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@@H]1CC=C(OC2CCC2)CC1 ZINC000238241735 572449276 /nfs/dbraw/zinc/44/92/76/572449276.db2.gz RLYQZGVRJLURIO-LLVKDONJSA-N 0 0 194.318 4.040 10 0 AIAERN CCCCCc1ccc(CCCC)[nH]1 ZINC000238248037 572454747 /nfs/dbraw/zinc/45/47/47/572454747.db2.gz FPBWHJBMTNNNBC-UHFFFAOYSA-N 0 0 193.334 4.090 10 0 AIAERN CCCC[C@@H](C)CC(=O)C[C@@H](C)CC ZINC000238251918 572456372 /nfs/dbraw/zinc/45/63/72/572456372.db2.gz ZDUZROQBGXADES-NWDGAFQWSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](C)CC(=O)C[C@H](C)CC ZINC000238251925 572457592 /nfs/dbraw/zinc/45/75/92/572457592.db2.gz ZDUZROQBGXADES-VXGBXAGGSA-N 0 0 198.350 4.208 10 0 AIAERN CCCCc1c[nH]c(-c2ccccc2)c1 ZINC000238269733 573564159 /nfs/dbraw/zinc/56/41/59/573564159.db2.gz QMVTUGBOCOSOIS-UHFFFAOYSA-N 0 0 199.297 4.024 10 0 AIAERN C/C=C/C[C@@H](CC)c1cccs1 ZINC000238272141 572501505 /nfs/dbraw/zinc/50/15/05/572501505.db2.gz VIBHJOHYOMYNNZ-RXNUUUNCSA-N 0 0 180.316 4.208 10 0 AIAERN CCCCc1ccc(-c2cc[nH]c2)cc1 ZINC000238272314 572499244 /nfs/dbraw/zinc/49/92/44/572499244.db2.gz HSBCLXQCJRQTTE-UHFFFAOYSA-N 0 0 199.297 4.024 10 0 AIAERN CCCCc1ccc(-c2ccccc2)[nH]1 ZINC000238272458 572495091 /nfs/dbraw/zinc/49/50/91/572495091.db2.gz SFAWTQVEFZRMNF-UHFFFAOYSA-N 0 0 199.297 4.024 10 0 AIAERN CCc1ccc(Cl)c2ccsc21 ZINC000238274748 573058186 /nfs/dbraw/zinc/05/81/86/573058186.db2.gz BMBNJZBTTTWUKH-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN CCc1sc2ccc(C)cc2c1C ZINC000238277960 573101149 /nfs/dbraw/zinc/10/11/49/573101149.db2.gz ZSMXCCBEAOLVSQ-UHFFFAOYSA-N 0 0 190.311 4.081 10 0 AIAERN C/C=C/C[C@H](C)c1ccc(CC)s1 ZINC000238290555 572533491 /nfs/dbraw/zinc/53/34/91/572533491.db2.gz VUKJLFGZWREQNV-RWCYGVJQSA-N 0 0 194.343 4.380 10 0 AIAERN CCc1c2c(C)csc2ccc1C ZINC000238291021 573146266 /nfs/dbraw/zinc/14/62/66/573146266.db2.gz PINZLRBZICQFKZ-UHFFFAOYSA-N 0 0 190.311 4.081 10 0 AIAERN C/C=C/C[C@@H](C)c1ccc(CC)s1 ZINC000238292544 572529950 /nfs/dbraw/zinc/52/99/50/572529950.db2.gz VUKJLFGZWREQNV-DFVUYQKZSA-N 0 0 194.343 4.380 10 0 AIAERN CCc1ccc2ccsc2c1Cl ZINC000238292733 573152792 /nfs/dbraw/zinc/15/27/92/573152792.db2.gz XMYIHDXLLKDWTB-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN CCc1ccc2sccc2c1Cl ZINC000238294494 573154910 /nfs/dbraw/zinc/15/49/10/573154910.db2.gz CJJYDJNVMMUHBZ-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN CCc1cc2sccc2c(Cl)c1 ZINC000238308308 573219287 /nfs/dbraw/zinc/21/92/87/573219287.db2.gz ZFIZZXGJSZJSTN-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN CCc1cc2ccsc2c(Cl)c1 ZINC000238308443 573217362 /nfs/dbraw/zinc/21/73/62/573217362.db2.gz TVXFXLWZKMGVLH-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN CCc1cc2ccsc2cc1Cl ZINC000238318632 573251637 /nfs/dbraw/zinc/25/16/37/573251637.db2.gz XWKKVBPZWMWCQC-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN CCc1cc(C)cc2c(C)csc21 ZINC000238320506 573224373 /nfs/dbraw/zinc/22/43/73/573224373.db2.gz OHEYCTNBZYRVSC-UHFFFAOYSA-N 0 0 190.311 4.081 10 0 AIAERN CCc1cc(Cl)cc2ccsc21 ZINC000238326859 573262247 /nfs/dbraw/zinc/26/22/47/573262247.db2.gz JFDRUQYIDLITLR-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN CCc1cc(Cl)cc2sccc21 ZINC000238326964 573259822 /nfs/dbraw/zinc/25/98/22/573259822.db2.gz HBUKJPIYPODDRP-UHFFFAOYSA-N 0 0 196.702 4.117 10 0 AIAERN C/C(=C\Cl)C1C[C@@H](C)C[C@H](C)C1 ZINC000238418444 573499871 /nfs/dbraw/zinc/49/98/71/573499871.db2.gz VNFRKDMTXDZGIF-FANYHQJGSA-N 0 0 186.726 4.201 10 0 AIAERN C/C(=C\Cl)[C@@H]1C[C@@H](C)CC[C@@H]1C ZINC000238438883 573557164 /nfs/dbraw/zinc/55/71/64/573557164.db2.gz SZZWCVJMGKKTCL-KQSXQUQLSA-N 0 0 186.726 4.201 10 0 AIAERN C[C@H]1CC[C@H](C)c2c3ccccc3[nH]c21 ZINC000238439163 572718704 /nfs/dbraw/zinc/71/87/04/572718704.db2.gz MZHQRGLNDTYFDL-UWVGGRQHSA-N 0 0 199.297 4.169 10 0 AIAERN C[C@@H]1CC[C@@H](C)c2c3ccccc3[nH]c21 ZINC000238441020 572717596 /nfs/dbraw/zinc/71/75/96/572717596.db2.gz MZHQRGLNDTYFDL-NXEZZACHSA-N 0 0 199.297 4.169 10 0 AIAERN Cc1cccc2c1cccc2C(F)F ZINC000238452363 344807543 /nfs/dbraw/zinc/80/75/43/344807543.db2.gz PIUKFPHYARPLSF-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1cccc2cc(C(F)F)ccc12 ZINC000238456094 344807594 /nfs/dbraw/zinc/80/75/94/344807594.db2.gz YMHUXEQOPITVPG-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1cccc2ccc(C(F)F)cc12 ZINC000238457143 344807590 /nfs/dbraw/zinc/80/75/90/344807590.db2.gz WJVFXKLWZJHLAE-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1cccc2cccc(C(F)F)c12 ZINC000238457498 344807485 /nfs/dbraw/zinc/80/74/85/344807485.db2.gz FLRTVDCYWKHEPM-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN C/C(=C\Cl)C1C[C@H](C)C[C@@H](C)C1 ZINC000238459991 573632745 /nfs/dbraw/zinc/63/27/45/573632745.db2.gz VNFRKDMTXDZGIF-HYADTZSISA-N 0 0 186.726 4.201 10 0 AIAERN C/C(=C/Cl)c1cc(C)c(C)cc1C ZINC000238469123 573682262 /nfs/dbraw/zinc/68/22/62/573682262.db2.gz RUSLMDLUVZLDAP-XFFZJAGNSA-N 0 0 194.705 4.211 10 0 AIAERN C[C@@H]1C[C@H](C2CCCCC2)[C@@H](F)[C@@H]1C ZINC000238479814 573692370 /nfs/dbraw/zinc/69/23/70/573692370.db2.gz LLSPOBLWWFPWKW-WFFHOREQSA-N 0 0 198.325 4.197 10 0 AIAERN C[C@@H]1CC[C@H](C)c2[nH]c3ccccc3c21 ZINC000238481458 572738606 /nfs/dbraw/zinc/73/86/06/572738606.db2.gz MZHQRGLNDTYFDL-ZJUUUORDSA-N 0 0 199.297 4.169 10 0 AIAERN Cc1csc2cc(Cl)c(C)cc12 ZINC000238498649 573753136 /nfs/dbraw/zinc/75/31/36/573753136.db2.gz HPFMRKRCDDXWOE-UHFFFAOYSA-N 0 0 196.702 4.172 10 0 AIAERN Cc1c2ccccc2[nH]c1C1=CCCC1 ZINC000238499536 573749773 /nfs/dbraw/zinc/74/97/73/573749773.db2.gz OEZOUCQDGIFUBP-UHFFFAOYSA-N 0 0 197.281 4.044 10 0 AIAERN Cc1csc2ccc(C3CC3)cc12 ZINC000238505074 573760147 /nfs/dbraw/zinc/76/01/47/573760147.db2.gz NNQZHAOIOGDDBI-UHFFFAOYSA-N 0 0 188.295 4.087 10 0 AIAERN Cc1cc(C(F)F)cc2ccccc12 ZINC000238511800 344810030 /nfs/dbraw/zinc/81/00/30/344810030.db2.gz BVHSOLSGAQLOAX-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1ccc2c(cccc2C(F)F)c1 ZINC000238514932 344810063 /nfs/dbraw/zinc/81/00/63/344810063.db2.gz ZDGDXWZNSDPTAJ-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1csc2c1ccc(C)c2Cl ZINC000238517345 573789706 /nfs/dbraw/zinc/78/97/06/573789706.db2.gz NGDQEPRTLTXCKY-UHFFFAOYSA-N 0 0 196.702 4.172 10 0 AIAERN Cc1ccc2cc(C(F)F)ccc2c1 ZINC000238524623 344810847 /nfs/dbraw/zinc/81/08/47/344810847.db2.gz QTYJDNDVTJDDPV-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1c2ccccc2ccc1C(F)F ZINC000238527545 344810920 /nfs/dbraw/zinc/81/09/20/344810920.db2.gz ZZQROPMGLSVYKA-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1ccc2cccc(C(F)F)c2c1 ZINC000238528645 344811256 /nfs/dbraw/zinc/81/12/56/344811256.db2.gz HOQZZHHXPLPTQI-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1csc2c1cc(C)cc2Cl ZINC000238535195 573839034 /nfs/dbraw/zinc/83/90/34/573839034.db2.gz XJYQFHUKYGASHL-UHFFFAOYSA-N 0 0 196.702 4.172 10 0 AIAERN Cl/C=C1/CCC2=C(CCCC2)C1 ZINC000238539578 573851932 /nfs/dbraw/zinc/85/19/32/573851932.db2.gz YUHDATJOTADPJO-HJWRWDBZSA-N 0 0 182.694 4.164 10 0 AIAERN Cc1c(Cl)sc2ccc(C)cc12 ZINC000238541195 573870571 /nfs/dbraw/zinc/87/05/71/573870571.db2.gz VCUNJKKLAZOPAA-UHFFFAOYSA-N 0 0 196.702 4.172 10 0 AIAERN Cc1cc2ccccc2c(C(F)F)c1 ZINC000238541270 344812016 /nfs/dbraw/zinc/81/20/16/344812016.db2.gz RLJADKZYMVMFQM-UHFFFAOYSA-N 0 0 192.208 4.086 10 0 AIAERN Cc1csc2ccc(C)c(Cl)c12 ZINC000238541818 573855618 /nfs/dbraw/zinc/85/56/18/573855618.db2.gz JMCNQBZLSGMUOE-UHFFFAOYSA-N 0 0 196.702 4.172 10 0 AIAERN CCCC[C@H](C)CC(=O)C[C@@H](C)CC ZINC000238796735 572421610 /nfs/dbraw/zinc/42/16/10/572421610.db2.gz ZDUZROQBGXADES-RYUDHWBXSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](C)CC(=O)C[C@H](C)CC ZINC000238796737 572421965 /nfs/dbraw/zinc/42/19/65/572421965.db2.gz ZDUZROQBGXADES-NEPJUHHUSA-N 0 0 198.350 4.208 10 0 AIAERN C[C@@H]1CC[C@H](C)c2c3ccccc3[nH]c21 ZINC000238804064 572439311 /nfs/dbraw/zinc/43/93/11/572439311.db2.gz MZHQRGLNDTYFDL-VHSXEESVSA-N 0 0 199.297 4.169 10 0 AIAERN CC(C)[C@@H]1CC[C@@H]2CCCC[C@H]2C1 ZINC000251346950 344852724 /nfs/dbraw/zinc/85/27/24/344852724.db2.gz RIVBBHMGRSGNTJ-XQQFMLRXSA-N 0 0 180.335 4.249 10 0 AIAERN C1=CC=CCCCCCCC=C1 ZINC000257354425 344941805 /nfs/dbraw/zinc/94/18/05/344941805.db2.gz XRLIZCVYAYNXIF-UHFFFAOYSA-N 0 0 162.276 4.009 10 0 AIAERN FC1(F)CC[C@H](C2CCCCC2)C1 ZINC000258753691 573530062 /nfs/dbraw/zinc/53/00/62/573530062.db2.gz KFLVKNYBJLDEDT-JTQLQIEISA-N 0 0 188.261 4.002 10 0 AIAERN FC1(F)CC[C@@H](C2CCCCC2)C1 ZINC000258753693 573533754 /nfs/dbraw/zinc/53/37/54/573533754.db2.gz KFLVKNYBJLDEDT-SNVBAGLBSA-N 0 0 188.261 4.002 10 0 AIAERN CC(C)c1ccc(CC(C)(F)F)cc1 ZINC000258827762 573641357 /nfs/dbraw/zinc/64/13/57/573641357.db2.gz PAPNXIXJYVVSHG-UHFFFAOYSA-N 0 0 198.256 4.008 10 0 AIAERN CCCc1ccc(C(F)(F)CC)cc1 ZINC000258928038 573767461 /nfs/dbraw/zinc/76/74/61/573767461.db2.gz AHBPVHHULYVEDG-UHFFFAOYSA-N 0 0 198.256 4.141 10 0 AIAERN Cc1ccc(C)c(C(F)(F)C(C)C)c1 ZINC000258951673 573798932 /nfs/dbraw/zinc/79/89/32/573798932.db2.gz FCTHICYEQMPQKP-UHFFFAOYSA-N 0 0 198.256 4.051 10 0 AIAERN CCC(F)(F)c1ccc(C(C)C)cc1 ZINC000258953457 573803219 /nfs/dbraw/zinc/80/32/19/573803219.db2.gz FMVDICJNIWFRAM-UHFFFAOYSA-N 0 0 198.256 4.312 10 0 AIAERN CCC(F)(F)c1cc(C)c(C)cc1C ZINC000258954841 573801266 /nfs/dbraw/zinc/80/12/66/573801266.db2.gz FSGHFECGUVDFOS-UHFFFAOYSA-N 0 0 198.256 4.114 10 0 AIAERN Cc1ccc(C(C)C)cc1C(C)(F)F ZINC000258978884 573872221 /nfs/dbraw/zinc/87/22/21/573872221.db2.gz JFSHNKHCBHFRTM-UHFFFAOYSA-N 0 0 198.256 4.230 10 0 AIAERN Cc1cc(C)c(C)c(C(C)(F)F)c1C ZINC000258987102 573889894 /nfs/dbraw/zinc/88/98/94/573889894.db2.gz KRFGSOFLCFXYMY-UHFFFAOYSA-N 0 0 198.256 4.032 10 0 AIAERN CCC(F)(F)c1ccc(C)c(C)c1C ZINC000259035008 573135442 /nfs/dbraw/zinc/13/54/42/573135442.db2.gz SARWHMVVTZAKOG-UHFFFAOYSA-N 0 0 198.256 4.114 10 0 AIAERN CC(F)(F)c1csc2ccccc21 ZINC000259041281 573238135 /nfs/dbraw/zinc/23/81/35/573238135.db2.gz SWEBZSKCBVVTHZ-UHFFFAOYSA-N 0 0 198.237 4.013 10 0 AIAERN CCC(F)(F)c1c(C)cc(C)cc1C ZINC000259043816 573244686 /nfs/dbraw/zinc/24/46/86/573244686.db2.gz UDVGAMLHQRHVGA-UHFFFAOYSA-N 0 0 198.256 4.114 10 0 AIAERN Cc1ccc(C(F)(F)C(C)C)c(C)c1 ZINC000259054114 573254657 /nfs/dbraw/zinc/25/46/57/573254657.db2.gz VQPCTBMWOXVVHE-UHFFFAOYSA-N 0 0 198.256 4.051 10 0 AIAERN CC[C@@H](C)c1ccc(C(C)(F)F)cc1 ZINC000259060419 573268126 /nfs/dbraw/zinc/26/81/26/573268126.db2.gz WQKJEPWGVKXYGL-SECBINFHSA-N 0 0 198.256 4.312 10 0 AIAERN CC[C@H](C)c1ccc(C(C)(F)F)cc1 ZINC000259060423 573266944 /nfs/dbraw/zinc/26/69/44/573266944.db2.gz WQKJEPWGVKXYGL-VIFPVBQESA-N 0 0 198.256 4.312 10 0 AIAERN Cc1ccc(C(F)(F)C(C)C)cc1C ZINC000259063155 573270474 /nfs/dbraw/zinc/27/04/74/573270474.db2.gz XAFGMVVANIBSFA-UHFFFAOYSA-N 0 0 198.256 4.051 10 0 AIAERN Cc1cccc(C(F)(F)CC(C)C)c1 ZINC000259502320 573552687 /nfs/dbraw/zinc/55/26/87/573552687.db2.gz ODGVYJGZXKIGMR-UHFFFAOYSA-N 0 0 198.256 4.133 10 0 AIAERN Cc1ccc(C(F)(F)CC(C)C)cc1 ZINC000259567554 573772797 /nfs/dbraw/zinc/77/27/97/573772797.db2.gz STHDJTKEZTVZNT-UHFFFAOYSA-N 0 0 198.256 4.133 10 0 AIAERN CCCC(=O)CCCCC1CCCC1 ZINC000300719468 571852882 /nfs/dbraw/zinc/85/28/82/571852882.db2.gz AYEMWRODRNCRBQ-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CC(C)C[C@@H](C)CC(=O)CC(C)(C)C ZINC000300736350 571868216 /nfs/dbraw/zinc/86/82/16/571868216.db2.gz ADKYRAZUDLLUPX-LLVKDONJSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)C[C@H](C)CC(=O)CC(C)(C)C ZINC000300736352 571868083 /nfs/dbraw/zinc/86/80/83/571868083.db2.gz ADKYRAZUDLLUPX-NSHDSACASA-N 0 0 198.350 4.064 10 0 AIAERN CCC(=O)CCCCC1CCCCC1 ZINC000300782224 571925783 /nfs/dbraw/zinc/92/57/83/571925783.db2.gz RSKSPGPECHBOQK-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CC(=O)CC(C)(C)CCCC(C)(C)C ZINC000300796208 571929080 /nfs/dbraw/zinc/92/90/80/571929080.db2.gz DEVNPRMVKNHQHO-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CC(C)C(=O)CCCCCC(C)(C)C ZINC000300802659 571937833 /nfs/dbraw/zinc/93/78/33/571937833.db2.gz DWQIVPMULWHCCM-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CCC[C@@H](C)CC(=O)CCC(C)(C)C ZINC000300816541 571956383 /nfs/dbraw/zinc/95/63/83/571956383.db2.gz GPKIUHYDRUKFCZ-LLVKDONJSA-N 0 0 198.350 4.208 10 0 AIAERN CCC[C@H](C)CC(=O)CCC(C)(C)C ZINC000300816544 571957189 /nfs/dbraw/zinc/95/71/89/571957189.db2.gz GPKIUHYDRUKFCZ-NSHDSACASA-N 0 0 198.350 4.208 10 0 AIAERN CC[C@@H](C)CC(=O)CCCC(C)(C)C ZINC000300821293 571963143 /nfs/dbraw/zinc/96/31/43/571963143.db2.gz HBBRXGQEZMRQRJ-LLVKDONJSA-N 0 0 198.350 4.208 10 0 AIAERN CC[C@H](C)CC(=O)CCCC(C)(C)C ZINC000300821296 571961381 /nfs/dbraw/zinc/96/13/81/571961381.db2.gz HBBRXGQEZMRQRJ-NSHDSACASA-N 0 0 198.350 4.208 10 0 AIAERN CC(=O)CC(C)(C)C[C@H](C)CC(C)C ZINC000300822085 571961503 /nfs/dbraw/zinc/96/15/03/571961503.db2.gz BDHVHCGGSPVIQD-LLVKDONJSA-N 0 0 198.350 4.064 10 0 AIAERN CC(=O)CC(C)(C)C[C@@H](C)CC(C)C ZINC000300822086 571962728 /nfs/dbraw/zinc/96/27/28/571962728.db2.gz BDHVHCGGSPVIQD-NSHDSACASA-N 0 0 198.350 4.064 10 0 AIAERN CCCC[C@H](C)C(=O)C[C@H](C)CCC ZINC000300845372 571984682 /nfs/dbraw/zinc/98/46/82/571984682.db2.gz AJKOKSDHILAWHB-NEPJUHHUSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](C)C(=O)C[C@@H](C)CCC ZINC000300845374 571984293 /nfs/dbraw/zinc/98/42/93/571984293.db2.gz AJKOKSDHILAWHB-NWDGAFQWSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](C)C(=O)C[C@@H](C)CCC ZINC000300845376 571983548 /nfs/dbraw/zinc/98/35/48/571983548.db2.gz AJKOKSDHILAWHB-RYUDHWBXSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](C)C(=O)C[C@H](C)CCC ZINC000300845378 571983455 /nfs/dbraw/zinc/98/34/55/571983455.db2.gz AJKOKSDHILAWHB-VXGBXAGGSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC(=O)CCC[C@@H](C)CC(C)C ZINC000300845831 571983503 /nfs/dbraw/zinc/98/35/03/571983503.db2.gz DRSNZERETCDVQI-GFCCVEGCSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC(=O)CCC[C@H](C)CC(C)C ZINC000300845832 571983750 /nfs/dbraw/zinc/98/37/50/571983750.db2.gz DRSNZERETCDVQI-LBPRGKRZSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](C)C(=O)CCCC(C)C ZINC000300850856 571986665 /nfs/dbraw/zinc/98/66/65/571986665.db2.gz BBVNNIOJPNDWGS-GFCCVEGCSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](C)C(=O)CCCC(C)C ZINC000300850858 571987064 /nfs/dbraw/zinc/98/70/64/571987064.db2.gz BBVNNIOJPNDWGS-LBPRGKRZSA-N 0 0 198.350 4.208 10 0 AIAERN CC(C)C[C@H](C)CCCC(=O)C(C)C ZINC000300886203 572014589 /nfs/dbraw/zinc/01/45/89/572014589.db2.gz JJPPXAGLONTEEE-GFCCVEGCSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)C[C@@H](C)CCCC(=O)C(C)C ZINC000300886205 572015787 /nfs/dbraw/zinc/01/57/87/572015787.db2.gz JJPPXAGLONTEEE-LBPRGKRZSA-N 0 0 198.350 4.064 10 0 AIAERN CCCC(=O)CCCCCC(C)(C)C ZINC000300896187 572028977 /nfs/dbraw/zinc/02/89/77/572028977.db2.gz QFTSHXZOGDGHLW-UHFFFAOYSA-N 0 0 198.350 4.352 10 0 AIAERN CCCC[C@@H](C)C(=O)CCC(C)(C)C ZINC000300899472 572034688 /nfs/dbraw/zinc/03/46/88/572034688.db2.gz ISIAYSBEBPSSCM-LLVKDONJSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](C)C(=O)CCC(C)(C)C ZINC000300899475 572034918 /nfs/dbraw/zinc/03/49/18/572034918.db2.gz ISIAYSBEBPSSCM-NSHDSACASA-N 0 0 198.350 4.208 10 0 AIAERN CC(C)CC(=O)CC[C@@H](C)CC(C)C ZINC000300903592 572039007 /nfs/dbraw/zinc/03/90/07/572039007.db2.gz LCWCNRTXTICVDW-GFCCVEGCSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)CC(=O)CC[C@H](C)CC(C)C ZINC000300903596 572040914 /nfs/dbraw/zinc/04/09/14/572040914.db2.gz LCWCNRTXTICVDW-LBPRGKRZSA-N 0 0 198.350 4.064 10 0 AIAERN CCC(CC)CC(=O)CCC(C)(C)C ZINC000300907187 572040701 /nfs/dbraw/zinc/04/07/01/572040701.db2.gz RMNRQVBXSDNDDP-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CC[C@@H](C)CC(=O)C[C@@H](C)CC(C)C ZINC000300910271 572043580 /nfs/dbraw/zinc/04/35/80/572043580.db2.gz LTZFTAJAEHTKDG-NEPJUHHUSA-N 0 0 198.350 4.064 10 0 AIAERN CC[C@H](C)CC(=O)C[C@H](C)CC(C)C ZINC000300910272 572043257 /nfs/dbraw/zinc/04/32/57/572043257.db2.gz LTZFTAJAEHTKDG-NWDGAFQWSA-N 0 0 198.350 4.064 10 0 AIAERN CC[C@H](C)CC(=O)C[C@@H](C)CC(C)C ZINC000300910273 572521234 /nfs/dbraw/zinc/52/12/34/572521234.db2.gz LTZFTAJAEHTKDG-RYUDHWBXSA-N 0 0 198.350 4.064 10 0 AIAERN CC[C@@H](C)CC(=O)C[C@H](C)CC(C)C ZINC000300910274 572041501 /nfs/dbraw/zinc/04/15/01/572041501.db2.gz LTZFTAJAEHTKDG-VXGBXAGGSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)CC(=O)CCCCC(C)(C)C ZINC000300927341 572073055 /nfs/dbraw/zinc/07/30/55/572073055.db2.gz UPXHGBIOPVXYGJ-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CCC[C@@H](C)C(=O)CCCC(C)(C)C ZINC000300928156 572074162 /nfs/dbraw/zinc/07/41/62/572074162.db2.gz UQVBNPJCWFTYIH-LLVKDONJSA-N 0 0 198.350 4.208 10 0 AIAERN CCC[C@H](C)C(=O)CCCC(C)(C)C ZINC000300928159 572075660 /nfs/dbraw/zinc/07/56/60/572075660.db2.gz UQVBNPJCWFTYIH-NSHDSACASA-N 0 0 198.350 4.208 10 0 AIAERN CC(=O)[C@H](CCCC(C)(C)C)C(C)C ZINC000300935923 572097430 /nfs/dbraw/zinc/09/74/30/572097430.db2.gz VOSPOTALNDALLP-GFCCVEGCSA-N 0 0 198.350 4.064 10 0 AIAERN CC(=O)[C@@H](CCCC(C)(C)C)C(C)C ZINC000300935924 572097747 /nfs/dbraw/zinc/09/77/47/572097747.db2.gz VOSPOTALNDALLP-LBPRGKRZSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)CCCC(=O)CCC(C)(C)C ZINC000300936859 572103100 /nfs/dbraw/zinc/10/31/00/572103100.db2.gz VSHJBVNOVNHZLF-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CCC(C)(C)C(=O)C[C@H](C)CC(C)C ZINC000300939109 572110739 /nfs/dbraw/zinc/11/07/39/572110739.db2.gz ONNBNAWRRVJJBP-LLVKDONJSA-N 0 0 198.350 4.064 10 0 AIAERN CCC(CC)C(=O)CCCC(C)(C)C ZINC000300943453 572114319 /nfs/dbraw/zinc/11/43/19/572114319.db2.gz WJGWQALJTAZZTO-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@@H](C)C(=O)CC(CC)CC ZINC000300947683 572121841 /nfs/dbraw/zinc/12/18/41/572121841.db2.gz OQOQGCUFMQISOA-LLVKDONJSA-N 0 0 198.350 4.208 10 0 AIAERN CCCC[C@H](C)C(=O)CC(CC)CC ZINC000300947685 572119637 /nfs/dbraw/zinc/11/96/37/572119637.db2.gz OQOQGCUFMQISOA-NSHDSACASA-N 0 0 198.350 4.208 10 0 AIAERN CC(C)[C@H](C)C(=O)CCCC(C)(C)C ZINC000300956884 572145792 /nfs/dbraw/zinc/14/57/92/572145792.db2.gz XYWGSGISKWYGQO-NSHDSACASA-N 0 0 198.350 4.064 10 0 AIAERN CCCCCC(=O)C[C@H](C)CC(C)C ZINC000300961483 572178931 /nfs/dbraw/zinc/17/89/31/572178931.db2.gz QZVOMOZVLVOZCG-GFCCVEGCSA-N 0 0 198.350 4.208 10 0 AIAERN CCCCCC(=O)C[C@@H](C)CC(C)C ZINC000300961484 572179336 /nfs/dbraw/zinc/17/93/36/572179336.db2.gz QZVOMOZVLVOZCG-LBPRGKRZSA-N 0 0 198.350 4.208 10 0 AIAERN CCC(C)(C)C(=O)CCCC(C)(C)C ZINC000300969112 572189986 /nfs/dbraw/zinc/18/99/86/572189986.db2.gz ZMTREQBKNAGOPO-UHFFFAOYSA-N 0 0 198.350 4.208 10 0 AIAERN CC(C)CCC(=O)C[C@H](C)CC(C)C ZINC000300990627 572226717 /nfs/dbraw/zinc/22/67/17/572226717.db2.gz VNJFTLMDUMIKPH-GFCCVEGCSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)CCC(=O)C[C@@H](C)CC(C)C ZINC000300990629 572226960 /nfs/dbraw/zinc/22/69/60/572226960.db2.gz VNJFTLMDUMIKPH-LBPRGKRZSA-N 0 0 198.350 4.064 10 0 AIAERN CCC(CC)C(=O)C[C@H](C)CC(C)C ZINC000300999376 571682935 /nfs/dbraw/zinc/68/29/35/571682935.db2.gz WWIKKCUWTIYMTH-LLVKDONJSA-N 0 0 198.350 4.064 10 0 AIAERN CCC(CC)C(=O)C[C@@H](C)CC(C)C ZINC000300999377 571683017 /nfs/dbraw/zinc/68/30/17/571683017.db2.gz WWIKKCUWTIYMTH-NSHDSACASA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@H](C)C(=O)C[C@H](C)CC(C)C ZINC000301014300 571785408 /nfs/dbraw/zinc/78/54/08/571785408.db2.gz ZHTDKTOGHVWMRG-NEPJUHHUSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@@H](C)C(=O)C[C@@H](C)CC(C)C ZINC000301014303 571785974 /nfs/dbraw/zinc/78/59/74/571785974.db2.gz ZHTDKTOGHVWMRG-NWDGAFQWSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@H](C)C(=O)C[C@@H](C)CC(C)C ZINC000301014305 571787133 /nfs/dbraw/zinc/78/71/33/571787133.db2.gz ZHTDKTOGHVWMRG-RYUDHWBXSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@@H](C)C(=O)C[C@H](C)CC(C)C ZINC000301014307 571785057 /nfs/dbraw/zinc/78/50/57/571785057.db2.gz ZHTDKTOGHVWMRG-VXGBXAGGSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)=CCSc1ccc(C)cc1 ZINC000306493881 345367101 /nfs/dbraw/zinc/36/71/01/345367101.db2.gz SQOZQYLMDBEARQ-UHFFFAOYSA-N 0 0 192.327 4.053 10 0 AIAERN CCC(CC)n1ccc2ccccc21 ZINC000306498420 345372896 /nfs/dbraw/zinc/37/28/96/345372896.db2.gz FPNXVHTUNFGUNC-UHFFFAOYSA-N 0 0 187.286 4.002 10 0 AIAERN C[C@@H](SC(C)(C)C)C1CCCC1 ZINC000306533638 345405796 /nfs/dbraw/zinc/40/57/96/345405796.db2.gz NORDKKISNDUPQZ-SECBINFHSA-N 0 0 186.364 4.097 10 0 AIAERN C[C@H](SC(C)(C)C)C1CCCC1 ZINC000306533639 345405743 /nfs/dbraw/zinc/40/57/43/345405743.db2.gz NORDKKISNDUPQZ-VIFPVBQESA-N 0 0 186.364 4.097 10 0 AIAERN Cc1ccccc1CCC1=CCCC1 ZINC000306577784 345455243 /nfs/dbraw/zinc/45/52/43/345455243.db2.gz LPWVHVOENSDHIW-UHFFFAOYSA-N 0 0 186.298 4.038 10 0 AIAERN CCCCCC/C(C)=C/Cl ZINC000306784140 345611932 /nfs/dbraw/zinc/61/19/32/345611932.db2.gz LWSQCAWWYOBVDH-CMDGGOBGSA-N 0 0 160.688 4.099 10 0 AIAERN CCC[C@@H](C)n1ccc2ccccc21 ZINC000307047608 345777406 /nfs/dbraw/zinc/77/74/06/345777406.db2.gz OQFIGVZYQHKLIH-LLVKDONJSA-N 0 0 187.286 4.002 10 0 AIAERN CCC[C@H](C)n1ccc2ccccc21 ZINC000307047615 345777471 /nfs/dbraw/zinc/77/74/71/345777471.db2.gz OQFIGVZYQHKLIH-NSHDSACASA-N 0 0 187.286 4.002 10 0 AIAERN CC1(c2ccccc2F)CCCCC1 ZINC000307633217 572741650 /nfs/dbraw/zinc/74/16/50/572741650.db2.gz NUZPEWOXCWKISE-UHFFFAOYSA-N 0 0 192.277 4.048 10 0 AIAERN CC(=C\Cl)/C(Cl)=C1\CC1(C)C ZINC000307788221 572520540 /nfs/dbraw/zinc/52/05/40/572520540.db2.gz DXIJLYAUTUOQMD-MDAAKZFYSA-N 0 0 191.101 4.052 10 0 AIAERN CCCC/C=C/C=C/C=C/Cl ZINC000307790929 572532154 /nfs/dbraw/zinc/53/21/54/572532154.db2.gz GTUWVESZDBJJLY-SUTYWZMXSA-N 0 0 170.683 4.042 10 0 AIAERN CCCC/C=C/C=C/C=C\Cl ZINC000307790937 572532507 /nfs/dbraw/zinc/53/25/07/572532507.db2.gz GTUWVESZDBJJLY-WPOADVJFSA-N 0 0 170.683 4.042 10 0 AIAERN CCCCC/C=C/C=C/C=C/Cl ZINC000307871624 572698261 /nfs/dbraw/zinc/69/82/61/572698261.db2.gz IPJJIQOXSCYDCJ-OBWVEWQSSA-N 0 0 184.710 4.432 10 0 AIAERN C/C(=C/Cl)[C@@H]1C[C@H](C)CC[C@H]1C ZINC000307872692 572695305 /nfs/dbraw/zinc/69/53/05/572695305.db2.gz SZZWCVJMGKKTCL-BXQGJMINSA-N 0 0 186.726 4.201 10 0 AIAERN C/C(=C/Cl)[C@@H]1C[C@H](C)CC[C@@H]1C ZINC000307872693 572694700 /nfs/dbraw/zinc/69/47/00/572694700.db2.gz SZZWCVJMGKKTCL-PELQKXSKSA-N 0 0 186.726 4.201 10 0 AIAERN CCCCCC[C@@H]1C[C@@H](C)[C@H]1C ZINC000307886896 572731621 /nfs/dbraw/zinc/73/16/21/572731621.db2.gz VTAIRJLGBMBKEF-IJLUTSLNSA-N 0 0 168.324 4.249 10 0 AIAERN CCCCCC[C@@H]1C[C@H](C)[C@H]1C ZINC000307886897 572731709 /nfs/dbraw/zinc/73/17/09/572731709.db2.gz VTAIRJLGBMBKEF-QJPTWQEYSA-N 0 0 168.324 4.249 10 0 AIAERN CCC[C@@H](CC)SCC[C@@H](C)F ZINC000307948707 572821421 /nfs/dbraw/zinc/82/14/21/572821421.db2.gz ASFVNFHXIHMBLD-NXEZZACHSA-N 0 0 192.343 4.046 10 0 AIAERN CCC[C@H](CC)SCC[C@H](C)F ZINC000307948709 572821151 /nfs/dbraw/zinc/82/11/51/572821151.db2.gz ASFVNFHXIHMBLD-UWVGGRQHSA-N 0 0 192.343 4.046 10 0 AIAERN CCC[C@@H](CC)SCC[C@H](C)F ZINC000307948711 572822630 /nfs/dbraw/zinc/82/26/30/572822630.db2.gz ASFVNFHXIHMBLD-VHSXEESVSA-N 0 0 192.343 4.046 10 0 AIAERN CCC[C@H](CC)SCC[C@@H](C)F ZINC000307948713 572821597 /nfs/dbraw/zinc/82/15/97/572821597.db2.gz ASFVNFHXIHMBLD-ZJUUUORDSA-N 0 0 192.343 4.046 10 0 AIAERN CCCCS[C@@H]1CCC[C@@H](C)C1 ZINC000307960745 572852606 /nfs/dbraw/zinc/85/26/06/572852606.db2.gz WKLQPNKWUONLFK-GHMZBOCLSA-N 0 0 186.364 4.098 10 0 AIAERN CCCCS[C@H]1CCC[C@@H](C)C1 ZINC000307960746 572851664 /nfs/dbraw/zinc/85/16/64/572851664.db2.gz WKLQPNKWUONLFK-MNOVXSKESA-N 0 0 186.364 4.098 10 0 AIAERN CCCCS[C@H]1CCC[C@H](C)C1 ZINC000307960747 572853856 /nfs/dbraw/zinc/85/38/56/572853856.db2.gz WKLQPNKWUONLFK-QWRGUYRKSA-N 0 0 186.364 4.098 10 0 AIAERN CCCCS[C@@H]1CCC[C@H](C)C1 ZINC000307960748 572853186 /nfs/dbraw/zinc/85/31/86/572853186.db2.gz WKLQPNKWUONLFK-WDEREUQCSA-N 0 0 186.364 4.098 10 0 AIAERN C/C=C\CSc1ccccc1Cl ZINC000307962741 572857960 /nfs/dbraw/zinc/85/79/60/572857960.db2.gz YKIDHXTUXCEHEH-IHWYPQMZSA-N 0 0 198.718 4.008 10 0 AIAERN C/C=C(/C)C1=C[C@](C)(CC)/C1=C/Cl ZINC000308038179 572472635 /nfs/dbraw/zinc/47/26/35/572472635.db2.gz ZCSCWUPOLBLLEL-WYMNUXMUSA-N 0 0 196.721 4.432 10 0 AIAERN Cl/C=C\CC/C=C\c1ccccc1 ZINC000308038645 572471735 /nfs/dbraw/zinc/47/17/35/572471735.db2.gz ZZPLXLVREMGXLS-DAOKFOGXSA-N 0 0 192.689 4.233 10 0 AIAERN Cl/C=C\CC/C=C/c1ccccc1 ZINC000308038647 572472124 /nfs/dbraw/zinc/47/21/24/572472124.db2.gz ZZPLXLVREMGXLS-HYPVGTFXSA-N 0 0 192.689 4.233 10 0 AIAERN CCC(CC)C(=O)[C@H](CC)CC(C)C ZINC000308059281 572554982 /nfs/dbraw/zinc/55/49/82/572554982.db2.gz VKDYNBGFVGCYFI-GFCCVEGCSA-N 0 0 198.350 4.064 10 0 AIAERN CCC(CC)C(=O)[C@@H](CC)CC(C)C ZINC000308059282 572554783 /nfs/dbraw/zinc/55/47/83/572554783.db2.gz VKDYNBGFVGCYFI-LBPRGKRZSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@H](CC(C)C)C(=O)CC(C)C ZINC000308106254 572734296 /nfs/dbraw/zinc/73/42/96/572734296.db2.gz JUZUFVYGPITHGG-GFCCVEGCSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@@H](CC(C)C)C(=O)CC(C)C ZINC000308106263 572734045 /nfs/dbraw/zinc/73/40/45/572734045.db2.gz JUZUFVYGPITHGG-LBPRGKRZSA-N 0 0 198.350 4.064 10 0 AIAERN CCCCC(=O)[C@H](CCC)CC(C)C ZINC000308106912 572735880 /nfs/dbraw/zinc/73/58/80/572735880.db2.gz KKYJIOZYANPXCS-GFCCVEGCSA-N 0 0 198.350 4.208 10 0 AIAERN CCCCC(=O)[C@@H](CCC)CC(C)C ZINC000308106914 572737958 /nfs/dbraw/zinc/73/79/58/572737958.db2.gz KKYJIOZYANPXCS-LBPRGKRZSA-N 0 0 198.350 4.208 10 0 AIAERN CCC[C@@H](CC(C)C)C(=O)[C@H](C)CC ZINC000308112937 572755499 /nfs/dbraw/zinc/75/54/99/572755499.db2.gz QCBFOZHAMKFHMD-NEPJUHHUSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@H](CC(C)C)C(=O)[C@@H](C)CC ZINC000308112938 572755122 /nfs/dbraw/zinc/75/51/22/572755122.db2.gz QCBFOZHAMKFHMD-NWDGAFQWSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@@H](CC(C)C)C(=O)[C@@H](C)CC ZINC000308112940 572757450 /nfs/dbraw/zinc/75/74/50/572757450.db2.gz QCBFOZHAMKFHMD-RYUDHWBXSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@H](CC(C)C)C(=O)[C@H](C)CC ZINC000308112941 572756504 /nfs/dbraw/zinc/75/65/04/572756504.db2.gz QCBFOZHAMKFHMD-VXGBXAGGSA-N 0 0 198.350 4.064 10 0 AIAERN CCCC[C@@H](C)c1ccncc1Cl ZINC000308117431 346257172 /nfs/dbraw/zinc/25/71/72/346257172.db2.gz ACNWUXWGNZEONV-SECBINFHSA-N 0 0 197.709 4.029 10 0 AIAERN CCCC[C@H](C)c1ccncc1Cl ZINC000308117432 346257078 /nfs/dbraw/zinc/25/70/78/346257078.db2.gz ACNWUXWGNZEONV-VIFPVBQESA-N 0 0 197.709 4.029 10 0 AIAERN CCC[C@H](CC(C)C)C(=O)C(C)(C)C ZINC000308118235 572776848 /nfs/dbraw/zinc/77/68/48/572776848.db2.gz YLJKTLPTEBCBGY-LLVKDONJSA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@@H](CC(C)C)C(=O)C(C)(C)C ZINC000308118237 572777149 /nfs/dbraw/zinc/77/71/49/572777149.db2.gz YLJKTLPTEBCBGY-NSHDSACASA-N 0 0 198.350 4.064 10 0 AIAERN O=C1CCCCC=CCCCCC1O ZINC000308258570 573090535 /nfs/dbraw/zinc/09/05/35/573090535.db2.gz VWJDDDTVWUDFFA-UHFFFAOYSA-N 0 0 196.290 4.005 10 0 AIAERN CCCC=C(C)Nc1ccc(C)cc1 ZINC000308402543 573585406 /nfs/dbraw/zinc/58/54/06/573585406.db2.gz YBKRNPIYZZVPLB-WUXMJOGZSA-N 0 0 189.302 4.111 10 0 AIAERN CC(C)C[C@@H](C)C(=O)CCC(C)(C)C ZINC000308449967 573842347 /nfs/dbraw/zinc/84/23/47/573842347.db2.gz CBFMGKHVFGLYQH-LLVKDONJSA-N 0 0 198.350 4.064 10 0 AIAERN CC(C)C[C@H](C)C(=O)CCC(C)(C)C ZINC000308449969 573841829 /nfs/dbraw/zinc/84/18/29/573841829.db2.gz CBFMGKHVFGLYQH-NSHDSACASA-N 0 0 198.350 4.064 10 0 AIAERN CCCC/C=C\[C@H](O)CCCCCC ZINC000308450330 573842845 /nfs/dbraw/zinc/84/28/45/573842845.db2.gz QTHSHSQYKQKVMV-FUWURINLSA-N 0 0 198.350 4.064 10 0 AIAERN CCCC/C=C\[C@@H](O)CCCCCC ZINC000308450331 573842341 /nfs/dbraw/zinc/84/23/41/573842341.db2.gz QTHSHSQYKQKVMV-PRWOLLLXSA-N 0 0 198.350 4.064 10 0 AIAERN CCCC[C@@H](C)C(=O)[C@@H](C)CC(C)C ZINC000308463172 573917414 /nfs/dbraw/zinc/91/74/14/573917414.db2.gz GZIPYNSEUFSPLO-NEPJUHHUSA-N 0 0 198.350 4.064 10 0 AIAERN CCCC[C@H](C)C(=O)[C@H](C)CC(C)C ZINC000308463173 573918695 /nfs/dbraw/zinc/91/86/95/573918695.db2.gz GZIPYNSEUFSPLO-NWDGAFQWSA-N 0 0 198.350 4.064 10 0 AIAERN CCCC[C@H](C)C(=O)[C@@H](C)CC(C)C ZINC000308463175 573919813 /nfs/dbraw/zinc/91/98/13/573919813.db2.gz GZIPYNSEUFSPLO-RYUDHWBXSA-N 0 0 198.350 4.064 10 0 AIAERN CCCC[C@@H](C)C(=O)[C@H](C)CC(C)C ZINC000308463176 573918413 /nfs/dbraw/zinc/91/84/13/573918413.db2.gz GZIPYNSEUFSPLO-VXGBXAGGSA-N 0 0 198.350 4.064 10 0 AIAERN CCCCCCC(=O)C1(CCC)CC1 ZINC000308472217 573004338 /nfs/dbraw/zinc/00/43/38/573004338.db2.gz CCHORSAVNBPBGU-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CCCC(=O)CCCC1(C)CCCC1 ZINC000308565307 573377394 /nfs/dbraw/zinc/37/73/94/573377394.db2.gz ZWMPJKRPVLSRSW-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CCCCCCC(=O)CC1(C)CCC1 ZINC000308578854 573409705 /nfs/dbraw/zinc/40/97/05/573409705.db2.gz OCCSJXNWJBBQFD-UHFFFAOYSA-N 0 0 196.334 4.106 10 0 AIAERN CCC/C=C\C[C@@H](O)CCCCCC ZINC000308623339 573563411 /nfs/dbraw/zinc/56/34/11/573563411.db2.gz HVCZWEKFHIOQLK-FNOHHLHBSA-N 0 0 198.350 4.064 10 0 AIAERN CCC/C=C\C[C@H](O)CCCCCC ZINC000308623340 573561545 /nfs/dbraw/zinc/56/15/45/573561545.db2.gz HVCZWEKFHIOQLK-JWJUJFCLSA-N 0 0 198.350 4.064 10 0 AIAERN CC[C@H](C)CC(=O)C(C)(C)C(C)(C)C ZINC000308727757 573796061 /nfs/dbraw/zinc/79/60/61/573796061.db2.gz HNZUGUXSRXFCHP-JTQLQIEISA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@H](C)C(=O)C(C)(C)C(C)(C)C ZINC000308761529 573839140 /nfs/dbraw/zinc/83/91/40/573839140.db2.gz YCEYRVDHGHOMSK-JTQLQIEISA-N 0 0 198.350 4.064 10 0 AIAERN CCC[C@@H](C)C(=O)C(C)(C)C(C)(C)C ZINC000308761530 573841594 /nfs/dbraw/zinc/84/15/94/573841594.db2.gz YCEYRVDHGHOMSK-SNVBAGLBSA-N 0 0 198.350 4.064 10 0 AIAERN Cc1ccc2ccn(C3CCCC3)c2c1 ZINC000308765117 573834023 /nfs/dbraw/zinc/83/40/23/573834023.db2.gz UDSXPFYIDVATRY-UHFFFAOYSA-N 0 0 199.297 4.065 10 0 AIAERN Cc1cccc2c1ccn2C1CCCC1 ZINC000308768102 573856343 /nfs/dbraw/zinc/85/63/43/573856343.db2.gz FLLZSADQRRBMQE-UHFFFAOYSA-N 0 0 199.297 4.065 10 0 AIAERN CCCCCCC(=O)[C@H](C)CC(C)C ZINC000393657943 573119998 /nfs/dbraw/zinc/11/99/98/573119998.db2.gz LSGRCWIWDSBISP-GFCCVEGCSA-N 0 0 198.350 4.208 10 0 AIAERN c1cc(CCCC2=CCCC2)cs1 ZINC000401040292 572228300 /nfs/dbraw/zinc/22/83/00/572228300.db2.gz JDAJXNOAMRCEGZ-UHFFFAOYSA-N 0 0 192.327 4.181 10 0 AIAERN CC[C@@H]1C[C@@H](CC)P1C1=CCC=C1 ZINC000504813481 529425604 /nfs/dbraw/zinc/42/56/04/529425604.db2.gz IOFRFVONGQXPIS-GHMZBOCLSA-N 0 0 194.258 4.273 10 0 AIAERN CC[C@H]1C[C@H](CC)P1C1=CCC=C1 ZINC000504813487 529326337 /nfs/dbraw/zinc/32/63/37/529326337.db2.gz IOFRFVONGQXPIS-QWRGUYRKSA-N 0 0 194.258 4.273 10 0 AIAERN CC(C)(C)c1cccc(C(C)(C)C)c1 ZINC000575114448 352195684 /nfs/dbraw/zinc/19/56/84/352195684.db2.gz LDEYTESZQUAIMA-UHFFFAOYSA-N 0 0 189.322 4.304 10 0 AIAERN CCCCCCSc1ccccc1 ZINC000575154794 346713621 /nfs/dbraw/zinc/71/36/21/346713621.db2.gz KCAMTIWQXBHHHN-UHFFFAOYSA-N 0 0 193.335 4.113 10 0 AIAERN CC(C)c1cccc(-c2ccccc2)c1 ZINC000575191186 352196394 /nfs/dbraw/zinc/19/63/94/352196394.db2.gz LZPXOIIDJABTAO-UHFFFAOYSA-N 0 0 195.285 4.123 10 0 AIAERN CC(C)c1ccccc1-c1ccccc1 ZINC000575191210 352196954 /nfs/dbraw/zinc/19/69/54/352196954.db2.gz QEJHNUIONJFEDY-UHFFFAOYSA-N 0 0 195.285 4.123 10 0 AIAERN Cc1ccc2c(c1)[C@H](C)[C@@H](C)C2(C)C ZINC000584605678 346722913 /nfs/dbraw/zinc/72/29/13/346722913.db2.gz AVGJVTGOUVSVHX-GHMZBOCLSA-N 0 0 188.314 4.026 10 0 AIAERN Cc1ccc2c(c1)[C@H](C)[C@H](C)C2(C)C ZINC000584605679 346722891 /nfs/dbraw/zinc/72/28/91/346722891.db2.gz AVGJVTGOUVSVHX-MNOVXSKESA-N 0 0 188.314 4.026 10 0 AIAERN Cc1ccc2c(c1)[C@@H](C)[C@H](C)C2(C)C ZINC000584605680 346722697 /nfs/dbraw/zinc/72/26/97/346722697.db2.gz AVGJVTGOUVSVHX-QWRGUYRKSA-N 0 0 188.314 4.026 10 0 AIAERN Cc1ccc2c(c1)[C@@H](C)[C@@H](C)C2(C)C ZINC000584605681 346722566 /nfs/dbraw/zinc/72/25/66/346722566.db2.gz AVGJVTGOUVSVHX-WDEREUQCSA-N 0 0 188.314 4.026 10 0 AIAERN CC1=C(C)C(C)(C)c2ccc(C)cc21 ZINC000584605925 346722897 /nfs/dbraw/zinc/72/28/97/346722897.db2.gz QLUACOCBCKNAOO-UHFFFAOYSA-N 0 0 186.298 4.080 10 0 AIAERN CCCC/C=C(/Cl)SCCC ZINC000584609283 346725588 /nfs/dbraw/zinc/72/55/88/346725588.db2.gz FIEGZWSILHUCDB-CLFYSBASSA-N 0 0 192.755 4.400 10 0 AIAERN CC(C)=C/C=C/C(Cl)=C(C)C ZINC000584609578 371836554 /nfs/dbraw/zinc/83/65/54/371836554.db2.gz JALYMOUEWDSMEG-FNORWQNLSA-N 0 0 170.683 4.042 10 0 AIAERN FC(F)=C(F)C/C=C/c1ccccc1 ZINC000584609680 346726100 /nfs/dbraw/zinc/72/61/00/346726100.db2.gz WIQHJPFEKXROGV-QPJJXVBHSA-N 0 0 198.187 4.168 10 0 AIAERN CCC/C(Cl)=C(/CC)CCC ZINC000584609793 346726079 /nfs/dbraw/zinc/72/60/79/346726079.db2.gz VHTBBSNKGYTVHZ-MDZDMXLPSA-N 0 0 174.715 4.490 10 0 AIAERN CC(C)=C/C=C\C(Cl)=C(C)C ZINC000584611121 346728116 /nfs/dbraw/zinc/72/81/16/346728116.db2.gz JALYMOUEWDSMEG-ALCCZGGFSA-N 0 0 170.683 4.042 10 0 AIAERN CCCC/C=C(\F)CCCC ZINC000584611986 346728099 /nfs/dbraw/zinc/72/80/99/346728099.db2.gz VVCPPGYZPMVRFO-KTKRTIGZSA-N 0 0 158.260 4.220 10 0 AIAERN C/C=C(\C)CCC(Cl)=C(C)C ZINC000584613255 346728519 /nfs/dbraw/zinc/72/85/19/346728519.db2.gz UUUFQKGOUKGDJO-WEVVVXLNSA-N 0 0 172.699 4.266 10 0 AIAERN CC1=C([Si](C)(C)C)C(C)(C)CC1 ZINC000584615284 346729382 /nfs/dbraw/zinc/72/93/82/346729382.db2.gz PCXHEAZWAIGYMX-UHFFFAOYSA-N 0 0 182.383 4.000 10 0 AIAERN FC(F)=Cc1cc2ccccc2s1 ZINC000584621486 371837834 /nfs/dbraw/zinc/83/78/34/371837834.db2.gz RUPZQMIWNQVYMC-UHFFFAOYSA-N 0 0 196.221 4.139 10 0 AIAERN Cc1sc2c(c1C)[C@H](C)C(C)=C2C ZINC000584623778 490153871 /nfs/dbraw/zinc/15/38/71/490153871.db2.gz MEQRHSBLKFSVLF-SSDOTTSWSA-N 0 0 192.327 4.275 10 0 AIAERN Cc1sc2c(c1C)[C@@H](C)C(C)=C2C ZINC000584623779 490154185 /nfs/dbraw/zinc/15/41/85/490154185.db2.gz MEQRHSBLKFSVLF-ZETCQYMHSA-N 0 0 192.327 4.275 10 0 AIAERN CC1=C([Si](C)(C)C)C(C)(C)CCC1 ZINC000584630287 346734816 /nfs/dbraw/zinc/73/48/16/346734816.db2.gz UGAUTTKPCXMNPR-UHFFFAOYSA-N 0 0 196.410 4.390 10 0 AIAERN CC[C@H]1CC[C@@H](c2ccc(C)cc2)C1 ZINC000669685164 486730733 /nfs/dbraw/zinc/73/07/33/486730733.db2.gz HZWIVXJCFFYYJC-GXTWGEPZSA-N 0 0 188.314 4.289 10 0 AIAERN CC[C@H]1CC[C@H](c2ccc(C)cc2)C1 ZINC000669685165 486730813 /nfs/dbraw/zinc/73/08/13/486730813.db2.gz HZWIVXJCFFYYJC-JSGCOSHPSA-N 0 0 188.314 4.289 10 0 AIAERN CC[C@@H]1CC[C@H](c2ccc(C)cc2)C1 ZINC000669685166 486730769 /nfs/dbraw/zinc/73/07/69/486730769.db2.gz HZWIVXJCFFYYJC-OCCSQVGLSA-N 0 0 188.314 4.289 10 0 AIAERN CC[C@@H]1CC[C@@H](c2ccc(C)cc2)C1 ZINC000669685167 486730844 /nfs/dbraw/zinc/73/08/44/486730844.db2.gz HZWIVXJCFFYYJC-TZMCWYRMSA-N 0 0 188.314 4.289 10 0 AIAERN CCC1=CC=C(c2ccc(C)cc2)C1 ZINC000669685168 486730704 /nfs/dbraw/zinc/73/07/04/486730704.db2.gz RHEOWUVIIAJGCX-UHFFFAOYSA-N 0 0 184.282 4.119 10 0 AIAERN CC(C)(C)C=C1CCC(F)(F)CC1 ZINC000675051637 538447480 /nfs/dbraw/zinc/44/74/80/538447480.db2.gz QBWJJHNTUJIRFK-UHFFFAOYSA-N 0 0 188.261 4.168 10 0 AIAERN Fc1cccc(C=C2CCCCC2)c1 ZINC000675078853 566312578 /nfs/dbraw/zinc/31/25/78/566312578.db2.gz AISXYRRRCFVFDI-UHFFFAOYSA-N 0 0 190.261 4.173 10 0 AIAERN CCC(C=C1CCCCC1)CC ZINC000675079361 566310963 /nfs/dbraw/zinc/31/09/63/566310963.db2.gz FKYMWPWXVWTUKZ-UHFFFAOYSA-N 0 0 166.308 4.313 10 0 AIAERN Fc1ccccc1C=C1CCCCC1 ZINC000675080183 537804984 /nfs/dbraw/zinc/80/49/84/537804984.db2.gz OFSPNKFCSRJYIU-UHFFFAOYSA-N 0 0 190.261 4.173 10 0 AIAERN CCC(C)(C)CCC1=CCCC1 ZINC000713291651 572574249 /nfs/dbraw/zinc/57/42/49/572574249.db2.gz GGCZVJZJCDGTLI-UHFFFAOYSA-N 0 0 166.308 4.313 10 0 AIAERN CC(C)CCC(=O)CC(C)(C)C(C)C ZINC000713303730 572576990 /nfs/dbraw/zinc/57/69/90/572576990.db2.gz AUVVALRTOVFMBY-UHFFFAOYSA-N 0 0 198.350 4.064 10 0 AIAERN CCC(CC)C(=O)CC(C)(C)C(C)C ZINC000713351894 572579957 /nfs/dbraw/zinc/57/99/57/572579957.db2.gz RIAFDNSYRHYYEQ-UHFFFAOYSA-N 0 0 198.350 4.064 10 0 AIAERN C=C/C=C\CCc1ccsc1Cl ZINC000713665924 572974625 /nfs/dbraw/zinc/97/46/25/572974625.db2.gz SHJZCWYMWUNUBW-ARJAWSKDSA-N 0 0 198.718 4.076 10 0 AIAERN C=C/C=C/CCc1ccsc1Cl ZINC000713665927 572975313 /nfs/dbraw/zinc/97/53/13/572975313.db2.gz SHJZCWYMWUNUBW-ONEGZZNKSA-N 0 0 198.718 4.076 10 0 AIAERN C=C/C=C\CCC[C@@H](C)CCC ZINC000713718807 572515496 /nfs/dbraw/zinc/51/54/96/572515496.db2.gz MHSVYXCBICLMNE-DGMVEKRQSA-N 0 0 166.308 4.335 10 0 AIAERN C=C/C=C/CCC[C@H](C)CCC ZINC000713718810 572512885 /nfs/dbraw/zinc/51/28/85/572512885.db2.gz MHSVYXCBICLMNE-NNNHXZLVSA-N 0 0 166.308 4.335 10 0 AIAERN C=C/C=C/CCC[C@@H](C)CCC ZINC000713718811 572516184 /nfs/dbraw/zinc/51/61/84/572516184.db2.gz MHSVYXCBICLMNE-SYTKJHMZSA-N 0 0 166.308 4.335 10 0 AIAERN C=C/C=C\CCC[C@H](C)CCC ZINC000713718816 572512901 /nfs/dbraw/zinc/51/29/01/572512901.db2.gz MHSVYXCBICLMNE-ZHRWSRJISA-N 0 0 166.308 4.335 10 0 AIAERN C=C/C=C\CCC1=CCCCC1 ZINC000713718908 572512748 /nfs/dbraw/zinc/51/27/48/572512748.db2.gz NBQJZJCHAGREHV-ARJAWSKDSA-N 0 0 162.276 4.009 10 0 AIAERN C=C/C=C/CCC1=CCCCC1 ZINC000713718909 572515334 /nfs/dbraw/zinc/51/53/34/572515334.db2.gz NBQJZJCHAGREHV-ONEGZZNKSA-N 0 0 162.276 4.009 10 0 AIAERN C=C/C=C/CCCc1csc(C)c1 ZINC000713725198 572559651 /nfs/dbraw/zinc/55/96/51/572559651.db2.gz LNMHMLWSECSBRL-SNAWJCMRSA-N 0 0 192.327 4.121 10 0 AIAERN C=C/C=C/CCCc1ccccc1C ZINC000713728000 572585075 /nfs/dbraw/zinc/58/50/75/572585075.db2.gz YFWZWVGLQVCZNE-SNAWJCMRSA-N 0 0 186.298 4.060 10 0 AIAERN C/C=C/[C@@H](C)Cc1ccc(C)c(C)c1 ZINC000714523159 572671939 /nfs/dbraw/zinc/67/19/39/572671939.db2.gz QBKBFBICSOAGSU-MVIFTORASA-N 0 0 188.314 4.058 10 0 AIAERN C/C=C/[C@H](C)Cc1ccc(C)c(C)c1 ZINC000714523162 572672132 /nfs/dbraw/zinc/67/21/32/572672132.db2.gz QBKBFBICSOAGSU-QRGHLMKCSA-N 0 0 188.314 4.058 10 0 AIAERN C/C=C/C[C@H](C)c1ccc(Cl)cc1 ZINC000714533519 572701277 /nfs/dbraw/zinc/70/12/77/572701277.db2.gz QMTNSAMNLKAJCO-FSIBCCDJSA-N 0 0 194.705 4.410 10 0 AIAERN C/C=C/C[C@@H](C)c1ccc(Cl)cc1 ZINC000714533520 572698706 /nfs/dbraw/zinc/69/87/06/572698706.db2.gz QMTNSAMNLKAJCO-HMDXOVGESA-N 0 0 194.705 4.410 10 0 AIAERN C/C=C/C[C@@H](C)c1ccc(F)c(F)c1 ZINC000714543220 572748874 /nfs/dbraw/zinc/74/88/74/572748874.db2.gz FQQUDKGHZKYVSV-CDAZIORVSA-N 0 0 196.240 4.035 10 0 AIAERN C/C=C/C[C@H](C)c1ccc(F)c(F)c1 ZINC000714543222 572749916 /nfs/dbraw/zinc/74/99/16/572749916.db2.gz FQQUDKGHZKYVSV-NWALNABHSA-N 0 0 196.240 4.035 10 0 AIAERN C/C=C/[C@@H](C)Cc1ccc(C)cc1C ZINC000714543227 572749698 /nfs/dbraw/zinc/74/96/98/572749698.db2.gz FSOFEENERNPZMS-MVIFTORASA-N 0 0 188.314 4.058 10 0 AIAERN C/C=C/[C@H](C)Cc1ccc(C)cc1C ZINC000714543267 572747058 /nfs/dbraw/zinc/74/70/58/572747058.db2.gz FSOFEENERNPZMS-QRGHLMKCSA-N 0 0 188.314 4.058 10 0 AIAERN C/C=C/[C@@H](C)Cc1cc(C)ccc1C ZINC000714549440 572791653 /nfs/dbraw/zinc/79/16/53/572791653.db2.gz FNMYQQCTVQYSHD-MVIFTORASA-N 0 0 188.314 4.058 10 0 AIAERN C/C=C/[C@H](C)Cc1cc(C)ccc1C ZINC000714549441 572792893 /nfs/dbraw/zinc/79/28/93/572792893.db2.gz FNMYQQCTVQYSHD-QRGHLMKCSA-N 0 0 188.314 4.058 10 0 AIAERN C/C=C/C[C@H](C)c1c(F)cccc1F ZINC000714557332 572804952 /nfs/dbraw/zinc/80/49/52/572804952.db2.gz MHAXPGXSHOEBRT-NWALNABHSA-N 0 0 196.240 4.035 10 0 AIAERN C/C=C/C[C@H](CC)c1ccc(C)cc1 ZINC000714557704 572806881 /nfs/dbraw/zinc/80/68/81/572806881.db2.gz PXQITMVZTJZSHN-BPJJOFIESA-N 0 0 188.314 4.455 10 0 AIAERN C/C=C/C[C@@H](CC)c1ccc(C)cc1 ZINC000714557705 572805460 /nfs/dbraw/zinc/80/54/60/572805460.db2.gz PXQITMVZTJZSHN-DIECRNLCSA-N 0 0 188.314 4.455 10 0 AIAERN CC(C)(Cl)C1CCC(C)(C)CC1 ZINC000725261413 537926059 /nfs/dbraw/zinc/92/60/59/537926059.db2.gz JWZAYKCIABHOJJ-UHFFFAOYSA-N 0 0 188.742 4.220 10 0 AIAERN CCC1CCC(C(C)(C)Cl)CC1 ZINC000725261424 537926637 /nfs/dbraw/zinc/92/66/37/537926637.db2.gz LXNGHNZELRXLPQ-UHFFFAOYSA-N 0 0 188.742 4.220 10 0 AIAERN CC(C)(Cl)[C@@H]1CCCC(C)(C)C1 ZINC000725261434 537924515 /nfs/dbraw/zinc/92/45/15/537924515.db2.gz MXQATGYIDHJFTE-SECBINFHSA-N 0 0 188.742 4.220 10 0 AIAERN CC(C)(Cl)[C@H]1CCCC(C)(C)C1 ZINC000725261435 537926335 /nfs/dbraw/zinc/92/63/35/537926335.db2.gz MXQATGYIDHJFTE-VIFPVBQESA-N 0 0 188.742 4.220 10 0 AIAERN C[C@@H]1CC[C@H](C(C)(C)Cl)C[C@H]1C ZINC000725261456 537925731 /nfs/dbraw/zinc/92/57/31/537925731.db2.gz PWLLGSOLVKGFCB-BBBLOLIVSA-N 0 0 188.742 4.076 10 0 AIAERN C[C@@H]1CC[C@@H](C(C)(C)Cl)C[C@@H]1C ZINC000725261457 537925508 /nfs/dbraw/zinc/92/55/08/537925508.db2.gz PWLLGSOLVKGFCB-KXUCPTDWSA-N 0 0 188.742 4.076 10 0 AIAERN C[C@@H]1CC[C@@H](C(C)(C)Cl)C[C@H]1C ZINC000725261458 537924286 /nfs/dbraw/zinc/92/42/86/537924286.db2.gz PWLLGSOLVKGFCB-OPRDCNLKSA-N 0 0 188.742 4.076 10 0 AIAERN C[C@@H]1CC[C@H](C(C)(C)Cl)C[C@@H]1C ZINC000725261459 537924545 /nfs/dbraw/zinc/92/45/45/537924545.db2.gz PWLLGSOLVKGFCB-UTLUCORTSA-N 0 0 188.742 4.076 10 0 AIAERN C[C@@H]1CC(C(C)(C)Cl)C[C@@H](C)C1 ZINC000725261467 537927018 /nfs/dbraw/zinc/92/70/18/537927018.db2.gz RALNYAVQYBVUAT-IUCAKERBSA-N 0 0 188.742 4.076 10 0 AIAERN C[C@H]1C[C@H](C(C)(C)Cl)C[C@@H](C)C1 ZINC000725261468 537925311 /nfs/dbraw/zinc/92/53/11/537925311.db2.gz RALNYAVQYBVUAT-MYJAWHEDSA-N 0 0 188.742 4.076 10 0 AIAERN C[C@H]1CC(C(C)(C)Cl)C[C@H](C)C1 ZINC000725261469 537926218 /nfs/dbraw/zinc/92/62/18/537926218.db2.gz RALNYAVQYBVUAT-RKDXNWHRSA-N 0 0 188.742 4.076 10 0 AIAERN