smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/C=C2\CCCC(C)(C)C2=O)o1 ZINC000000034651 178356125 /nfs/dbraw/zinc/35/61/25/178356125.db2.gz HRQZVNCGXBOWQZ-PKNBQFBNSA-N 0 0 218.296 3.751 40 30 BHEBRN Cc1ccc(C)c(NC2=CC(=O)CC(C)(C)C2)c1 ZINC000000051427 178484478 /nfs/dbraw/zinc/48/44/78/178484478.db2.gz DYAKRPZVKXIRGA-UHFFFAOYSA-N 0 0 243.350 3.988 40 30 BHEBRN N#CC1(c2ccccc2F)CCCCC1 ZINC000000155771 181031761 /nfs/dbraw/zinc/03/17/61/181031761.db2.gz NLLWMLADVNXWKT-UHFFFAOYSA-N 0 0 203.260 3.551 40 30 BHEBRN N#CC1(c2cccc(F)c2)CCCCC1 ZINC000000155775 181031717 /nfs/dbraw/zinc/03/17/17/181031717.db2.gz UOFSKBVHBCPJEQ-UHFFFAOYSA-N 0 0 203.260 3.551 40 30 BHEBRN N#CC1(c2ccc(F)cc2Cl)CCCC1 ZINC000000155779 181031415 /nfs/dbraw/zinc/03/14/15/181031415.db2.gz BGCPHKLPEOZLGI-UHFFFAOYSA-N 0 0 223.678 3.814 40 30 BHEBRN N#CC1(c2c(F)cccc2Cl)CCCC1 ZINC000000155782 181030324 /nfs/dbraw/zinc/03/03/24/181030324.db2.gz KIROJLODCPJLTM-UHFFFAOYSA-N 0 0 223.678 3.814 40 30 BHEBRN O=C1C=C(Cl)C[C@H](c2ccc(Cl)cc2)C1 ZINC000000159666 342678400 /nfs/dbraw/zinc/67/84/00/342678400.db2.gz NENCDWYLDXFQCK-VIFPVBQESA-N 0 0 241.117 3.909 40 30 BHEBRN O=C1C=C(Cl)C[C@@H](c2ccc(Cl)cc2)C1 ZINC000000159668 342678376 /nfs/dbraw/zinc/67/83/76/342678376.db2.gz NENCDWYLDXFQCK-SECBINFHSA-N 0 0 241.117 3.909 40 30 BHEBRN N#Cc1cc(Cl)nc(Sc2ccccc2)c1 ZINC000000166639 181087371 /nfs/dbraw/zinc/08/73/71/181087371.db2.gz UCPIRZJDXHPFEX-UHFFFAOYSA-N 0 0 246.722 3.758 40 30 BHEBRN C(=N/c1ccccc1)\c1c[nH]c2ccccc12 ZINC000000243289 166229579 /nfs/dbraw/zinc/22/95/79/166229579.db2.gz UWQHHVYCAQFAII-MHWRWJLKSA-N 0 0 220.275 3.919 40 30 BHEBRN O=C(/C=C/C(Cl)(Cl)Cl)c1ccccc1 ZINC000000244097 383847707 /nfs/dbraw/zinc/84/77/07/383847707.db2.gz HNSZWPKSTHRGIE-VOTSOKGWSA-N 0 0 249.524 3.796 40 30 BHEBRN O=C1c2ccccc2C/C1=C/c1ccccc1F ZINC000000247078 342681135 /nfs/dbraw/zinc/68/11/35/342681135.db2.gz FPXZIAVVLBSJHB-RAXLEYEMSA-N 0 0 238.261 3.648 40 30 BHEBRN Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2)c1 ZINC000000347305 187300349 /nfs/dbraw/zinc/30/03/49/187300349.db2.gz IJRCFRCKCCSBGO-XNTDXEJSSA-N 0 0 240.262 3.654 40 30 BHEBRN C/C(=N\c1ccc(C)cc1)c1ccc(O)cc1O ZINC000000360859 323026606 /nfs/dbraw/zinc/02/66/06/323026606.db2.gz ZDJHSUJWZSRHBN-LFIBNONCSA-N 0 0 241.290 3.547 40 30 BHEBRN O=C1c2ccsc2CC/C1=C\c1ccccc1 ZINC000000365130 182711570 /nfs/dbraw/zinc/71/15/70/182711570.db2.gz JUKDNIDFAUQXSX-ZRDIBKRKSA-N 0 0 240.327 3.961 40 30 BHEBRN C=C(C)[C@H]1CC[C@@H](C(=C)C)OC(C)(C(=C)C)O1 ZINC000000393165 355895120 /nfs/dbraw/zinc/89/51/20/355895120.db2.gz VUCBSNDYZQYPPE-YIONKMFJSA-N 0 0 236.355 3.995 40 30 BHEBRN Cc1ccc([C@@H](C#N)[C@@H](C#N)c2ccccc2)cc1 ZINC000000397075 178831322 /nfs/dbraw/zinc/83/13/22/178831322.db2.gz RQIZVXIIBUGSMU-DLBZAZTESA-N 0 0 246.313 3.910 40 30 BHEBRN Cc1ccc([C@H](C#N)[C@@H](C#N)c2ccccc2)cc1 ZINC000000397076 383864310 /nfs/dbraw/zinc/86/43/10/383864310.db2.gz RQIZVXIIBUGSMU-IRXDYDNUSA-N 0 0 246.313 3.910 40 30 BHEBRN Cc1ccc([C@@H](C#N)[C@H](C#N)c2ccccc2)cc1 ZINC000000397077 178831920 /nfs/dbraw/zinc/83/19/20/178831920.db2.gz RQIZVXIIBUGSMU-IAGOWNOFSA-N 0 0 246.313 3.910 40 30 BHEBRN Cc1ccc([C@H](C#N)[C@H](C#N)c2ccccc2)cc1 ZINC000000397078 383864638 /nfs/dbraw/zinc/86/46/38/383864638.db2.gz RQIZVXIIBUGSMU-SJORKVTESA-N 0 0 246.313 3.910 40 30 BHEBRN O=C(/C=C/N1CCCCC1)c1ccc(Cl)cc1 ZINC000000447190 181834244 /nfs/dbraw/zinc/83/42/44/181834244.db2.gz XZLGWUCCMKKEFM-DHZHZOJOSA-N 0 0 249.741 3.522 40 30 BHEBRN CCOc1ccc(/C=N/c2ccccc2F)cc1 ZINC000000447621 342687749 /nfs/dbraw/zinc/68/77/49/342687749.db2.gz UWYSJWBOJHIVER-GZTJUZNOSA-N 0 0 243.281 3.975 40 30 BHEBRN CCOc1ccccc1/C=N/c1ccccc1 ZINC000000571171 346420105 /nfs/dbraw/zinc/42/01/05/346420105.db2.gz JYVRQOIPQHEFGZ-FOWTUZBSSA-N 0 0 225.291 3.836 40 30 BHEBRN CCOc1cc(/C=N/c2ccccc2)ccc1O ZINC000000575670 346419917 /nfs/dbraw/zinc/41/99/17/346419917.db2.gz JJWXUWIOSHFSPA-LFIBNONCSA-N 0 0 241.290 3.542 40 30 BHEBRN CC(C)=CC(=O)C[C@]1(C)CC[C@H](c2ccoc2)O1 ZINC000000898805 358104623 /nfs/dbraw/zinc/10/46/23/358104623.db2.gz QQYXBLIHHIHFCW-CABCVRRESA-N 0 0 248.322 3.815 40 30 BHEBRN C=C1[C@H]2CC[C@H](C2)[C@@]1(C)CC/C=C(/C)CO ZINC000000967552 355901049 /nfs/dbraw/zinc/90/10/49/355901049.db2.gz OJYKYCDSGQGTRJ-UGJHJVKRSA-N 0 0 220.356 3.698 40 30 endogenous,in-man BHEBRN Oc1ccccc1/N=C/c1ccc(Cl)s1 ZINC000001095156 183299890 /nfs/dbraw/zinc/29/98/90/183299890.db2.gz CHOCBINTQQIRDJ-NTUHNPAUSA-N 0 0 237.711 3.858 40 30 BHEBRN C=C1[C@H]2CC[C@H](C2)[C@]1(C)CC/C=C(/C)CO ZINC000001481919 355905976 /nfs/dbraw/zinc/90/59/76/355905976.db2.gz OJYKYCDSGQGTRJ-GMRLKCGNSA-N 0 0 220.356 3.698 40 30 endogenous,in-man BHEBRN C=CCn1c(C)csc1=Nc1ccc(C)cc1 ZINC000001498019 188156664 /nfs/dbraw/zinc/15/66/64/188156664.db2.gz NYOBKFJKAKPGJL-UHFFFAOYSA-O 0 0 245.371 3.582 40 30 BHEBRN Cc1ccc(Oc2ccc(C#N)cc2)cc1C ZINC000001504337 386609861 /nfs/dbraw/zinc/60/98/61/386609861.db2.gz GNGWCBRUTXHXFY-UHFFFAOYSA-N 0 0 223.275 3.967 40 30 BHEBRN N#Cc1ccc2[nH]c(-c3ccccc3)cc2c1 ZINC000001517755 181131322 /nfs/dbraw/zinc/13/13/22/181131322.db2.gz IYFJGCSGRAMZRA-UHFFFAOYSA-N 0 0 218.259 3.707 40 30 BHEBRN C=C[C@@H](O)C#CC#CC/C=C/CCCCCCC ZINC000001531107 187583496 /nfs/dbraw/zinc/58/34/96/187583496.db2.gz UGJAEDFOKNAMQD-SXSDINLZSA-N 0 0 244.378 3.847 40 30 endogenous,in-man BHEBRN C=CCCCCCCCCCOC(C)=O ZINC000001555584 574411205 /nfs/dbraw/zinc/41/12/05/574411205.db2.gz VCVAXEYHJAFRGM-UHFFFAOYSA-N 0 0 212.333 3.856 40 30 endogenous,in-man BHEBRN COc1ccc([C@H]2C[C@H]2c2ccc(C#N)cc2)cc1 ZINC000001556141 175198148 /nfs/dbraw/zinc/19/81/48/175198148.db2.gz NQWWSLSIMKKVCN-DLBZAZTESA-N 0 0 249.313 3.838 40 30 BHEBRN COc1ccc([C@@H]2C[C@H]2c2ccc(C#N)cc2)cc1 ZINC000001556142 175185379 /nfs/dbraw/zinc/18/53/79/175185379.db2.gz NQWWSLSIMKKVCN-IRXDYDNUSA-N 0 0 249.313 3.838 40 30 BHEBRN COc1ccc([C@H]2C[C@@H]2c2ccc(C#N)cc2)cc1 ZINC000001556143 175198117 /nfs/dbraw/zinc/19/81/17/175198117.db2.gz NQWWSLSIMKKVCN-IAGOWNOFSA-N 0 0 249.313 3.838 40 30 BHEBRN COc1ccc([C@@H]2C[C@@H]2c2ccc(C#N)cc2)cc1 ZINC000001556144 175185625 /nfs/dbraw/zinc/18/56/25/175185625.db2.gz NQWWSLSIMKKVCN-SJORKVTESA-N 0 0 249.313 3.838 40 30 BHEBRN C=C(Cl)COc1ccc(Br)cc1 ZINC000001556215 187364642 /nfs/dbraw/zinc/36/46/42/187364642.db2.gz IYMZTSARHBQPNL-UHFFFAOYSA-N 0 0 247.519 3.580 40 30 BHEBRN C=C(COc1ccc(OC)cc1)C(C)(C)C ZINC000001556256 355906973 /nfs/dbraw/zinc/90/69/73/355906973.db2.gz NPYCUBJPNIFWKM-UHFFFAOYSA-N 0 0 220.312 3.676 40 30 BHEBRN C=CCOc1ccc(-c2ccccc2)cc1 ZINC000001556260 388586332 /nfs/dbraw/zinc/58/63/32/388586332.db2.gz FSLXCIJOWQAYPN-UHFFFAOYSA-N 0 0 210.276 3.918 40 30 BHEBRN C=CCOc1cccc(Cc2ccccc2)c1 ZINC000001556266 355906951 /nfs/dbraw/zinc/90/69/51/355906951.db2.gz MBHNZASXDSKLLK-UHFFFAOYSA-N 0 0 224.303 3.842 40 30 BHEBRN Cc1ccc(OC/C=C/c2ccc(C#N)cc2)cc1 ZINC000001556270 387115378 /nfs/dbraw/zinc/11/53/78/387115378.db2.gz PQOMOBUHLFJENH-NSCUHMNNSA-N 0 0 249.313 3.959 40 30 BHEBRN Cc1cc(C)cc(OCC#Cc2ccccc2)c1 ZINC000001556274 355907157 /nfs/dbraw/zinc/90/71/57/355907157.db2.gz MLZMFSKYUOXASD-UHFFFAOYSA-N 0 0 236.314 3.734 40 30 BHEBRN CCCCCCC(=O)/C=C/c1ccc(O)cc1 ZINC000001559609 383904114 /nfs/dbraw/zinc/90/41/14/383904114.db2.gz RETXZOVJIHFFAQ-JXMROGBWSA-N 0 0 232.323 3.945 40 30 BHEBRN C=C1C(=O)O[C@@]2(CCCCC)CCCC[C@@H]12 ZINC000001561017 187364401 /nfs/dbraw/zinc/36/44/01/187364401.db2.gz JRURBSHNXMPWRN-JSGCOSHPSA-N 0 0 222.328 3.609 40 30 BHEBRN C=C1C(=O)O[C@]2(CCCCC)CCCC[C@@H]12 ZINC000001561018 355907006 /nfs/dbraw/zinc/90/70/06/355907006.db2.gz JRURBSHNXMPWRN-GXTWGEPZSA-N 0 0 222.328 3.609 40 30 BHEBRN C=C1C(=O)O[C@@]2(CCCCC)CCCC[C@H]12 ZINC000001561019 355907159 /nfs/dbraw/zinc/90/71/59/355907159.db2.gz JRURBSHNXMPWRN-OCCSQVGLSA-N 0 0 222.328 3.609 40 30 BHEBRN C=C1C(=O)O[C@]2(CCCCC)CCCC[C@H]12 ZINC000001561020 355907048 /nfs/dbraw/zinc/90/70/48/355907048.db2.gz JRURBSHNXMPWRN-TZMCWYRMSA-N 0 0 222.328 3.609 40 30 BHEBRN C=C[C@H](c1ccccc1)c1cc(OC)ccc1O ZINC000001562045 355906895 /nfs/dbraw/zinc/90/68/95/355906895.db2.gz UNBJVQDPIJLBHS-CQSZACIVSA-N 0 0 240.302 3.719 40 30 BHEBRN C=CCOC(=O)Oc1ccc(Cl)cc1Cl ZINC000001562409 355907095 /nfs/dbraw/zinc/90/70/95/355907095.db2.gz YXGANZLTKVEUJT-UHFFFAOYSA-N 0 0 247.077 3.695 40 30 BHEBRN c1ccc([C@@]23C[C@H]4CCCC[C@@H]4C[C@@H]2O3)cc1 ZINC000001563877 383905069 /nfs/dbraw/zinc/90/50/69/383905069.db2.gz PJKVIXWOHPVATL-VDERGJSUSA-N 0 0 228.335 3.881 40 30 BHEBRN CCCCCCC(=O)/C=C/c1cccc(O)c1 ZINC000001565248 534974278 /nfs/dbraw/zinc/97/42/78/534974278.db2.gz VHDCFLKVSUAWNU-ZHACJKMWSA-N 0 0 232.323 3.945 40 30 BHEBRN CCCCCCCC[N+]1([O-])CCCCC1 ZINC000001565873 168655084 /nfs/dbraw/zinc/65/50/84/168655084.db2.gz SHVWKKYCYUWFPD-UHFFFAOYSA-N 0 0 213.365 3.845 40 30 BHEBRN C=CC[C@@H](OC(C)=O)c1ccc(C(C)C)cc1 ZINC000001566571 355906887 /nfs/dbraw/zinc/90/68/87/355906887.db2.gz YCMRGTJLDVWSNW-OAHLLOKOSA-N 0 0 232.323 3.990 40 30 BHEBRN CCCCCC#C[C@@H]1OC12CCCCC2 ZINC000001567008 355907148 /nfs/dbraw/zinc/90/71/48/355907148.db2.gz BEOAOPNHJBZPBB-ZDUSSCGKSA-N 0 0 206.329 3.672 40 30 BHEBRN CC(C)=CC(=O)C[C@@]1(C)CC[C@@H](c2ccoc2)O1 ZINC000001567080 342703390 /nfs/dbraw/zinc/70/33/90/342703390.db2.gz QQYXBLIHHIHFCW-LSDHHAIUSA-N 0 0 248.322 3.815 40 30 in-vitro BHEBRN CC(C)=CC(=O)C[C@]1(C)CC[C@@H](c2ccoc2)O1 ZINC000001567081 358128448 /nfs/dbraw/zinc/12/84/48/358128448.db2.gz QQYXBLIHHIHFCW-GJZGRUSLSA-N 0 0 248.322 3.815 40 30 BHEBRN CC(C)=CC(=O)C[C@@]1(C)CC[C@H](c2ccoc2)O1 ZINC000001567082 358128261 /nfs/dbraw/zinc/12/82/61/358128261.db2.gz QQYXBLIHHIHFCW-HUUCEWRRSA-N 0 0 248.322 3.815 40 30 BHEBRN CCN(CC)/C(Cl)=N/c1ccc(Cl)cc1 ZINC000001567564 342703480 /nfs/dbraw/zinc/70/34/80/342703480.db2.gz HVERUIMZIGMCBT-SDNWHVSQSA-N 0 0 245.153 3.908 40 30 BHEBRN C=CCSc1ccc(Cl)cc1[N+](=O)[O-] ZINC000001569182 355907089 /nfs/dbraw/zinc/90/70/89/355907089.db2.gz OQDYFTCIQPSVEN-UHFFFAOYSA-N 0 0 229.688 3.526 40 30 BHEBRN ClN=C(c1ccccc1)c1ccccc1 ZINC000001570055 397769568 /nfs/dbraw/zinc/76/95/68/397769568.db2.gz VCWDBJYACMLIEJ-UHFFFAOYSA-N 0 0 215.683 3.678 40 30 BHEBRN C[C@](C#N)(Nc1ccccc1)c1ccccc1 ZINC000001570099 177441046 /nfs/dbraw/zinc/44/10/46/177441046.db2.gz ZIHPNAQZRXFCRT-OAHLLOKOSA-N 0 0 222.291 3.537 40 30 BHEBRN C[C@@]1(c2ccccc2)O[C@@]1(C)c1ccccc1 ZINC000001570547 176547419 /nfs/dbraw/zinc/54/74/19/176547419.db2.gz BXRMCLIUHGIQFH-HOTGVXAUSA-N 0 0 224.303 3.847 40 30 BHEBRN C[C@]1(c2ccccc2)O[C@]1(C)c1ccccc1 ZINC000001570548 177480028 /nfs/dbraw/zinc/48/00/28/177480028.db2.gz BXRMCLIUHGIQFH-HZPDHXFCSA-N 0 0 224.303 3.847 40 30 BHEBRN O=C(/C=C/c1ccccc1)C1CCCCC1 ZINC000001570604 397769549 /nfs/dbraw/zinc/76/95/49/397769549.db2.gz MOYGKXMTXFAEKL-VAWYXSNFSA-N 0 0 214.308 3.849 40 30 BHEBRN C=CCCc1cc(OC)ccc1C(=O)C(C)C ZINC000001570764 166306164 /nfs/dbraw/zinc/30/61/64/166306164.db2.gz TYDXECNZBDHNMA-UHFFFAOYSA-N 0 0 232.323 3.653 40 30 BHEBRN CCCCCCCOC(=O)C(CC)CC ZINC000001570907 342703506 /nfs/dbraw/zinc/70/35/06/342703506.db2.gz ZAQPYAQFZYEMDO-UHFFFAOYSA-N 0 0 214.349 3.936 40 30 BHEBRN CC(C)N(/C=C/C(=O)c1ccccc1)C(C)C ZINC000001571590 342703674 /nfs/dbraw/zinc/70/36/74/342703674.db2.gz QHTNOWFDCAYKNH-ZHACJKMWSA-N 0 0 231.339 3.502 40 30 BHEBRN CC(Nc1ccc(Cl)cc1)=[NH+]C(C)(C)C ZINC000001572231 383904749 /nfs/dbraw/zinc/90/47/49/383904749.db2.gz YZOLJYKCDKMQJZ-UHFFFAOYSA-N 0 0 224.735 3.778 40 30 BHEBRN C=C(C)C(=NC(C)C)Nc1ccccc1Cl ZINC000001576219 383907448 /nfs/dbraw/zinc/90/74/48/383907448.db2.gz WSBWHGXMOJIDLD-UHFFFAOYSA-N 0 0 236.746 3.944 40 30 BHEBRN N#C[C@H](c1cccs1)C1CCCCC1 ZINC000001577518 342704015 /nfs/dbraw/zinc/70/40/15/342704015.db2.gz YXNBDTWTCFUAKA-NSHDSACASA-N 0 0 205.326 3.936 40 30 BHEBRN C=CCOc1ccc(Cl)cc1Br ZINC000001578073 355907040 /nfs/dbraw/zinc/90/70/40/355907040.db2.gz OCVCVNIEKFRUBK-UHFFFAOYSA-N 0 0 247.519 3.667 40 30 BHEBRN C=C1C[C@]2(CCCC[C@H]2c2ccccc2)OC1=O ZINC000001578729 355906941 /nfs/dbraw/zinc/90/69/41/355906941.db2.gz YVCIATVWWVCJJK-HOCLYGCPSA-N 0 0 242.318 3.586 40 30 BHEBRN C=C1C[C@@]2(CCCC[C@H]2c2ccccc2)OC1=O ZINC000001578730 386640788 /nfs/dbraw/zinc/64/07/88/386640788.db2.gz YVCIATVWWVCJJK-GOEBONIOSA-N 0 0 242.318 3.586 40 30 BHEBRN C=C1C[C@]2(CCCC[C@@H]2c2ccccc2)OC1=O ZINC000001578731 355906935 /nfs/dbraw/zinc/90/69/35/355906935.db2.gz YVCIATVWWVCJJK-ZBFHGGJFSA-N 0 0 242.318 3.586 40 30 BHEBRN Cc1ccccc1[C@@](C)(C#N)Nc1ccccc1 ZINC000001578807 179332333 /nfs/dbraw/zinc/33/23/33/179332333.db2.gz RFWIVGRLCCNQCU-MRXNPFEDSA-N 0 0 236.318 3.846 40 30 BHEBRN C=C1C[C@@]2(CCCC[C@@H]2c2ccccc2)OC1=O ZINC000001579127 187364779 /nfs/dbraw/zinc/36/47/79/187364779.db2.gz YVCIATVWWVCJJK-GDBMZVCRSA-N 0 0 242.318 3.586 40 30 BHEBRN O/N=C1/C=C/C(=C/c2ccccc2)c2ccccc21 ZINC000001579751 383907663 /nfs/dbraw/zinc/90/76/63/383907663.db2.gz KNWPOIRDTSLMJS-XZXDJJJYSA-N 0 0 247.297 3.975 40 30 BHEBRN O=C1C=C(C2CCCCC2)C(=O)c2ccccc21 ZINC000001580729 182714346 /nfs/dbraw/zinc/71/43/46/182714346.db2.gz LBXMBBATNWKPGI-UHFFFAOYSA-N 0 0 240.302 3.572 40 30 BHEBRN CCCCCCCOC(=O)CCCC ZINC000001584002 409534463 /nfs/dbraw/zinc/53/44/63/409534463.db2.gz YJARPRLGQQFGOI-UHFFFAOYSA-N 0 0 200.322 3.690 40 30 BHEBRN CCCCCCCC[C@H]1OCC[C@@H](C)O1 ZINC000001584055 397917809 /nfs/dbraw/zinc/91/78/09/397917809.db2.gz JQWKJFODSPRWDX-OLZOCXBDSA-N 0 0 214.349 3.889 40 30 BHEBRN CCCCCCCC[C@H]1OCC[C@H](C)O1 ZINC000001584057 397917778 /nfs/dbraw/zinc/91/77/78/397917778.db2.gz JQWKJFODSPRWDX-STQMWFEESA-N 0 0 214.349 3.889 40 30 BHEBRN CCCCCCCCC1O[C@H](C)[C@H](C)O1 ZINC000001584059 188274531 /nfs/dbraw/zinc/27/45/31/188274531.db2.gz PPQQCUYSNPLHBU-FUNVUKJBSA-N 0 0 214.349 3.887 40 30 BHEBRN CCCCCCCCC1O[C@@H](C)[C@H](C)O1 ZINC000001584060 397917897 /nfs/dbraw/zinc/91/78/97/397917897.db2.gz PPQQCUYSNPLHBU-RYUDHWBXSA-N 0 0 214.349 3.887 40 30 BHEBRN CCCCCCCCC1O[C@H](C)[C@@H](C)O1 ZINC000001584061 397917867 /nfs/dbraw/zinc/91/78/67/397917867.db2.gz PPQQCUYSNPLHBU-VXGBXAGGSA-N 0 0 214.349 3.887 40 30 BHEBRN CC[C@@H](C=O)Cc1ccc(C(C)C)cc1 ZINC000001589923 170811297 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XPJANFHNOXAWAT-CHWSQXEVSA-N 0 0 242.318 3.565 40 30 in-vitro BHEBRN N#CCc1ccc(Oc2ccc(CC#N)cc2)cc1 ZINC000001699470 187245592 /nfs/dbraw/zinc/24/55/92/187245592.db2.gz IIAHESVPVNTKBY-UHFFFAOYSA-N 0 0 248.285 3.611 40 30 BHEBRN CC1(C)CCC(=O)C=C1c1c[nH]c2ccccc21 ZINC000001705337 342710132 /nfs/dbraw/zinc/71/01/32/342710132.db2.gz NIJFAZLLLGXKSN-UHFFFAOYSA-N 0 0 239.318 3.940 40 30 BHEBRN COc1c(Cl)cc(Cl)c(C)c1[C@@H](C)C=O ZINC000001705356 342710234 /nfs/dbraw/zinc/71/02/34/342710234.db2.gz XMCYVBSLDSSHJX-LURJTMIESA-N 0 0 247.121 3.613 40 30 BHEBRN N#CCCNc1ccc2c(c1)Cc1ccccc1-2 ZINC000001706813 383926467 /nfs/dbraw/zinc/92/64/67/383926467.db2.gz KIIZPLHPFMEGKM-UHFFFAOYSA-N 0 0 234.302 3.583 40 30 BHEBRN C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(C)=C2C1 ZINC000001708730 187364352 /nfs/dbraw/zinc/36/43/52/187364352.db2.gz APWLDLGOYJHNIK-SNPRPXQTSA-N 0 0 220.356 3.840 40 30 endogenous,in-man BHEBRN CCC(=O)/C(C)=C/c1c(C)[nH]c2ccccc21 ZINC000001709016 168197291 /nfs/dbraw/zinc/19/72/91/168197291.db2.gz YYYKVBHYXYUELE-MDZDMXLPSA-N 0 0 227.307 3.859 40 30 BHEBRN C[C@H](C#N)C(c1ccccc1)c1ccccc1 ZINC000001709859 176551177 /nfs/dbraw/zinc/55/11/77/176551177.db2.gz NLLSEVOPCBGTKR-CYBMUJFWSA-N 0 0 221.303 3.978 40 30 BHEBRN C[C@]1(C#N)CC1(c1ccccc1)c1ccccc1 ZINC000001709895 383928550 /nfs/dbraw/zinc/92/85/50/383928550.db2.gz FEHBZCIZDPEFRC-MRXNPFEDSA-N 0 0 233.314 3.906 40 30 BHEBRN CCCCCCCSCCC(=O)OCC ZINC000001712087 342710619 /nfs/dbraw/zinc/71/06/19/342710619.db2.gz KFQSOSOSEIHVEW-UHFFFAOYSA-N 0 0 232.389 3.643 40 30 BHEBRN CCN(CC#Cc1ccccc1)c1ccccc1 ZINC000001712660 355913219 /nfs/dbraw/zinc/91/32/19/355913219.db2.gz JZQDBTBFNWOTND-UHFFFAOYSA-N 0 0 235.330 3.565 40 30 BHEBRN C=C(C)COc1ccc(C(=O)OCCCC)cc1 ZINC000001713843 386650548 /nfs/dbraw/zinc/65/05/48/386650548.db2.gz RCLFSRCBSWOYQH-UHFFFAOYSA-N 0 0 248.322 3.598 40 30 BHEBRN CCCCCCCCC(=O)NC(C)(C)C ZINC000001715150 398021940 /nfs/dbraw/zinc/02/19/40/398021940.db2.gz OZOPWLAACOBNRA-UHFFFAOYSA-N 0 0 213.365 3.652 40 30 BHEBRN O=C(C=C1CCCCC1)c1ccccc1 ZINC000001716660 181878026 /nfs/dbraw/zinc/87/80/26/181878026.db2.gz XTCYJVFKLSBEIH-UHFFFAOYSA-N 0 0 200.281 3.760 40 30 BHEBRN O=C1C=C(c2ccccc2)C(c2ccccc2)=C1 ZINC000001718651 342711070 /nfs/dbraw/zinc/71/10/70/342711070.db2.gz XICDBYFHENQNGT-UHFFFAOYSA-N 0 0 232.282 3.736 40 30 BHEBRN Cc1[nH]c2ccccc2c1/C=C1\CCCC1=O ZINC000001722658 342711059 /nfs/dbraw/zinc/71/10/59/342711059.db2.gz VUGWFXXQTWEDKO-PKNBQFBNSA-N 0 0 225.291 3.613 40 30 BHEBRN N#CCCCOc1ccc(Cl)cc1Cl ZINC000001724006 187245426 /nfs/dbraw/zinc/24/54/26/187245426.db2.gz PQKIXVHPJRFLSV-UHFFFAOYSA-N 0 0 230.094 3.676 40 30 BHEBRN C=C(C)C(=O)Oc1ccccc1-c1ccccc1 ZINC000001725143 357183630 /nfs/dbraw/zinc/18/36/30/357183630.db2.gz QUEWJUQWKGAHON-UHFFFAOYSA-N 0 0 238.286 3.835 40 30 BHEBRN CCCCCCCCC(=O)N1CCC(C)CC1 ZINC000001732455 383931996 /nfs/dbraw/zinc/93/19/96/383931996.db2.gz IJNLSZIYLBCBRK-UHFFFAOYSA-N 0 0 239.403 3.996 40 30 BHEBRN CCCCCCCC(=O)N1CCC[C@@H](C)C1 ZINC000001732456 383930410 /nfs/dbraw/zinc/93/04/10/383930410.db2.gz SKNABIKWRGYOAP-CYBMUJFWSA-N 0 0 225.376 3.605 40 30 BHEBRN CCCCCCCCC(=O)N(CC)CC ZINC000001732462 384449186 /nfs/dbraw/zinc/44/91/86/384449186.db2.gz VYMLHBZXBXZDFY-UHFFFAOYSA-N 0 0 213.365 3.605 40 30 BHEBRN CCCCCCCC(=O)N1[C@H](C)CC[C@@H]1C ZINC000001733458 383931689 /nfs/dbraw/zinc/93/16/89/383931689.db2.gz XHSJPEKWQTZASX-BETUJISGSA-N 0 0 225.376 3.746 40 30 BHEBRN CCCCCCCC(=O)N1[C@@H](C)CC[C@@H]1C ZINC000001733459 342711656 /nfs/dbraw/zinc/71/16/56/342711656.db2.gz XHSJPEKWQTZASX-STQMWFEESA-N 0 0 225.376 3.746 40 30 BHEBRN CCCCCCCC(=O)N1[C@H](C)CC[C@H]1C ZINC000001733460 342711635 /nfs/dbraw/zinc/71/16/35/342711635.db2.gz XHSJPEKWQTZASX-CHWSQXEVSA-N 0 0 225.376 3.746 40 30 BHEBRN CCCCCCCC(=O)NCCCCC ZINC000001733541 342711514 /nfs/dbraw/zinc/71/15/14/342711514.db2.gz DRJSKEIJWJWZQO-UHFFFAOYSA-N 0 0 213.365 3.653 40 30 BHEBRN CC1=C(CCC#N)C(=O)[C@@H](CCC#N)C(C)(C)C1 ZINC000001737245 168086459 /nfs/dbraw/zinc/08/64/59/168086459.db2.gz HBQWSHBLCCIKGX-CYBMUJFWSA-N 0 0 244.338 3.526 40 30 BHEBRN CC(C)Cc1cc(C#N)cc(C(C)(C)C)c1O ZINC000001737581 357444290 /nfs/dbraw/zinc/44/42/90/357444290.db2.gz YZVFZMPIIHLMEX-UHFFFAOYSA-N 0 0 231.339 3.760 40 30 BHEBRN CC(C)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000001737604 187245555 /nfs/dbraw/zinc/24/55/55/187245555.db2.gz JDMLNXSURTZNJA-VMPITWQZSA-N 0 0 208.688 3.578 40 30 BHEBRN O=C1CCCC/C1=C\Sc1ccccc1 ZINC000001743775 342712125 /nfs/dbraw/zinc/71/21/25/342712125.db2.gz KMAFHOYNBGQUGM-ZHACJKMWSA-N 0 0 218.321 3.806 40 30 BHEBRN Cc1ccc([C@@](C)(C#N)Nc2ccccc2)cc1 ZINC000001754945 178880304 /nfs/dbraw/zinc/88/03/04/178880304.db2.gz DMCXAXYPDBRGLG-MRXNPFEDSA-N 0 0 236.318 3.846 40 30 BHEBRN CCCCCCCC(=O)Nc1cccc(O)c1 ZINC000001756420 383936119 /nfs/dbraw/zinc/93/61/19/383936119.db2.gz QFWBUBLMJKJFSU-UHFFFAOYSA-N 0 0 235.327 3.691 40 30 BHEBRN CC[C@H]1CCC2=C(C1)C(=O)c1ccccc1C2=O ZINC000001758829 342712336 /nfs/dbraw/zinc/71/23/36/342712336.db2.gz JORLUGVBYJSSAW-JTQLQIEISA-N 0 0 240.302 3.572 40 30 BHEBRN O=C1CCCC/C1=C\C=C\c1ccccc1 ZINC000001761718 342712288 /nfs/dbraw/zinc/71/22/88/342712288.db2.gz XFFXAUBIJLXWQS-MGXYLZGPSA-N 0 0 212.292 3.769 40 30 BHEBRN CCCCCCCOC(=O)[C@H](C)CCC ZINC000001768533 342712424 /nfs/dbraw/zinc/71/24/24/342712424.db2.gz GGGDUESNMWPZRK-GFCCVEGCSA-N 0 0 214.349 3.936 40 30 BHEBRN CCCCCCCc1cc(O)cc(O)c1 ZINC000001846604 168659444 /nfs/dbraw/zinc/65/94/44/168659444.db2.gz QENPJKGENOZEEJ-UHFFFAOYSA-N 0 0 208.301 3.611 40 30 BHEBRN CCCCCCCCCCCOC=O ZINC000001848552 342713153 /nfs/dbraw/zinc/71/31/53/342713153.db2.gz OASFNORBKVGDRW-UHFFFAOYSA-N 0 0 200.322 3.690 40 30 BHEBRN CCCCCCCC(=O)OCc1ccco1 ZINC000001850468 383937742 /nfs/dbraw/zinc/93/77/42/383937742.db2.gz JNIWCVWKECYDSV-UHFFFAOYSA-N 0 0 224.300 3.683 40 30 endogenous,in-man BHEBRN CCCCCCCCCC1OCCO1 ZINC000001874289 168649394 /nfs/dbraw/zinc/64/93/94/168649394.db2.gz QPILHXCDZYWYLQ-UHFFFAOYSA-N 0 0 200.322 3.500 40 30 BHEBRN CCCCCCCCC[C@H]1OC[C@@H](C)O1 ZINC000001874346 346478263 /nfs/dbraw/zinc/47/82/63/346478263.db2.gz SJLDHKPBFAHHSI-OLZOCXBDSA-N 0 0 214.349 3.889 40 30 endogenous,in-man BHEBRN CCCCCCCCC[C@@H]1OC[C@@H](C)O1 ZINC000001874348 168651274 /nfs/dbraw/zinc/65/12/74/168651274.db2.gz SJLDHKPBFAHHSI-CHWSQXEVSA-N 0 0 214.349 3.889 40 30 endogenous,in-man BHEBRN CCCCCCCCC[C@H]1OC[C@H](C)O1 ZINC000001874350 346478031 /nfs/dbraw/zinc/47/80/31/346478031.db2.gz SJLDHKPBFAHHSI-STQMWFEESA-N 0 0 214.349 3.889 40 30 endogenous,in-man BHEBRN CCCCCCCCC[C@@H]1OC[C@H](C)O1 ZINC000001874351 168651402 /nfs/dbraw/zinc/65/14/02/168651402.db2.gz SJLDHKPBFAHHSI-QWHCGFSZSA-N 0 0 214.349 3.889 40 30 endogenous,in-man BHEBRN CCCCCCOc1ccc(C#N)cc1 ZINC000002023162 359802871 /nfs/dbraw/zinc/80/28/71/359802871.db2.gz ZEGNLQDUZSZDPB-UHFFFAOYSA-N 0 0 203.285 3.517 40 30 BHEBRN c1ccc(N=C2SCCCS2)cc1 ZINC000002025019 383946466 /nfs/dbraw/zinc/94/64/66/383946466.db2.gz CKFWZYAJMBRYQO-UHFFFAOYSA-N 0 0 209.339 3.544 40 30 BHEBRN CCCCCCCCCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000002037129 342714954 /nfs/dbraw/zinc/71/49/54/342714954.db2.gz BVXKPGXJOLWHFI-CYBMUJFWSA-N 0 0 243.391 3.709 40 30 BHEBRN C=C(C)CCC[C@H](C)CCOC(=O)CC ZINC000002041118 574411773 /nfs/dbraw/zinc/41/17/73/574411773.db2.gz HIOFEMJTKIEZFX-LBPRGKRZSA-N 0 0 212.333 3.712 40 30 endogenous,in-man BHEBRN C=C(C)CCC[C@@H](C)CCOC(=O)CC ZINC000002041119 574411771 /nfs/dbraw/zinc/41/17/71/574411771.db2.gz HIOFEMJTKIEZFX-GFCCVEGCSA-N 0 0 212.333 3.712 40 30 endogenous,in-man BHEBRN C=C[C@](C)(CCC=C(C)C)OC(=O)C(C)C ZINC000002041270 574411807 /nfs/dbraw/zinc/41/18/07/574411807.db2.gz JZIARAQCPRDGAC-CQSZACIVSA-N 0 0 224.344 3.877 40 30 endogenous,in-man BHEBRN CCCCCC#C[C@H]1OC12CCCCC2 ZINC000002041408 355915493 /nfs/dbraw/zinc/91/54/93/355915493.db2.gz BEOAOPNHJBZPBB-CYBMUJFWSA-N 0 0 206.329 3.672 40 30 BHEBRN Cc1cc(C)c([C@@H](C=O)c2ccccc2)c(C)c1 ZINC000002041876 383946217 /nfs/dbraw/zinc/94/62/17/383946217.db2.gz DBEXLSHHSUPRSA-INIZCTEOSA-N 0 0 238.330 3.943 40 30 BHEBRN CC[C@@H]1CCC2=C(C1)C(=O)c1ccccc1C2=O ZINC000002042110 342715104 /nfs/dbraw/zinc/71/51/04/342715104.db2.gz JORLUGVBYJSSAW-SNVBAGLBSA-N 0 0 240.302 3.572 40 30 BHEBRN CCCCCCCC(=O)O[C@@H](C)CC ZINC000002045879 168648392 /nfs/dbraw/zinc/64/83/92/168648392.db2.gz YLQZZVGQNWNEFP-NSHDSACASA-N 0 0 200.322 3.689 40 30 BHEBRN CC[C@H](C=O)Cc1ccc(C(C)C)cc1 ZINC000002046163 384504069 /nfs/dbraw/zinc/50/40/69/384504069.db2.gz VRQOYUYLLNITTL-LBPRGKRZSA-N 0 0 204.313 3.578 40 30 BHEBRN N#C[C@@H](c1cccs1)C1CCCCC1 ZINC000002046349 342715384 /nfs/dbraw/zinc/71/53/84/342715384.db2.gz YXNBDTWTCFUAKA-LLVKDONJSA-N 0 0 205.326 3.936 40 30 BHEBRN CCCCCCCOC(=O)[C@@H](C)CCC ZINC000002046596 342715346 /nfs/dbraw/zinc/71/53/46/342715346.db2.gz GGGDUESNMWPZRK-LBPRGKRZSA-N 0 0 214.349 3.936 40 30 BHEBRN Cc1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000002147272 178359235 /nfs/dbraw/zinc/35/92/35/178359235.db2.gz NTPHQAYXOKEVIQ-MHWRWJLKSA-N 0 0 213.255 3.885 40 30 BHEBRN CCCCCCC#CCCCCCCO ZINC000002149802 342716347 /nfs/dbraw/zinc/71/63/47/342716347.db2.gz QMSNUMIZMZJEOG-UHFFFAOYSA-N 0 0 210.361 3.903 40 30 BHEBRN Cc1cccc(/N=C/c2ccc(N(C)C)cc2)c1 ZINC000002160331 388835134 /nfs/dbraw/zinc/83/51/34/388835134.db2.gz OGQXRISMZHIJLV-SFQUDFHCSA-N 0 0 238.334 3.812 40 30 BHEBRN CCCCCCCCCCOC(=O)CS ZINC000002164250 342716485 /nfs/dbraw/zinc/71/64/85/342716485.db2.gz LMDIIDPLWVGXKM-UHFFFAOYSA-N 0 0 232.389 3.600 40 30 BHEBRN Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002167093 356471810 /nfs/dbraw/zinc/47/18/10/356471810.db2.gz JBZHWNXMZYBXDQ-UHFFFAOYSA-N 0 0 232.098 3.570 40 30 BHEBRN Oc1ccc(Cl)cc1/C=N/c1ccccc1O ZINC000002171669 183273992 /nfs/dbraw/zinc/27/39/92/183273992.db2.gz OXAVAFVYFWICKS-OVCLIPMQSA-N 0 0 247.681 3.502 40 30 BHEBRN Clc1cccc(C#Cc2ccccc2)c1 ZINC000002245513 363145387 /nfs/dbraw/zinc/14/53/87/363145387.db2.gz CJJTXRHGEOOABC-UHFFFAOYSA-N 0 0 212.679 3.740 40 30 BHEBRN CCCCCCCCCCCOC[C@H]1CO1 ZINC000002379652 370355263 /nfs/dbraw/zinc/35/52/63/370355263.db2.gz HNJSJLKMMRCGKX-AWEZNQCLSA-N 0 0 228.376 3.933 40 30 BHEBRN CCCCCCCC/C=C/COC(C)=O ZINC000002384568 342719617 /nfs/dbraw/zinc/71/96/17/342719617.db2.gz WITKTXDMHHYCJB-ZHACJKMWSA-N 0 0 212.333 3.856 40 30 BHEBRN CCCCCCCCCCCC(=O)NC ZINC000002510126 342721815 /nfs/dbraw/zinc/72/18/15/342721815.db2.gz APWSJINSLHHRPD-UHFFFAOYSA-N 0 0 213.365 3.653 40 30 BHEBRN Cc1ccc(/C=N/C(=O)OC2CCCCC2)cc1 ZINC000002511001 178357685 /nfs/dbraw/zinc/35/76/85/178357685.db2.gz HIDGICDZUWRMJQ-LFIBNONCSA-N 0 0 245.322 3.883 40 30 BHEBRN O=C(/N=C/c1ccc(F)cc1)OC1CCCCC1 ZINC000002511002 368841408 /nfs/dbraw/zinc/84/14/08/368841408.db2.gz IZMKIOAGSXZAMD-MHWRWJLKSA-N 0 0 249.285 3.714 40 30 BHEBRN C=CCCCCCCCCC(=O)OC=C ZINC000002512190 188226501 /nfs/dbraw/zinc/22/65/01/188226501.db2.gz HUGGPHJJSYXCDJ-UHFFFAOYSA-N 0 0 210.317 3.980 40 30 BHEBRN CCCCCCCOc1ccc(C#N)cc1 ZINC000002512537 342721835 /nfs/dbraw/zinc/72/18/35/342721835.db2.gz IVYYVHKDOAVYRW-UHFFFAOYSA-N 0 0 217.312 3.907 40 30 BHEBRN CC(=O)/C=C/C1=C(C)CC[C@H](C)C1(C)C ZINC000002517054 187756133 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C=C1/C=C/[C@H](C(C)C)CCC(=C)[C@@H](O)CC1 ZINC000015255739 386086627 /nfs/dbraw/zinc/08/66/27/386086627.db2.gz OSSWBZXPRYZGRO-QKNOVVFDSA-N 0 0 220.356 3.862 40 30 biogenic,in-vitro BHEBRN C=C1/C=C/[C@@H](C(C)C)CCC(=C)[C@@H](O)CC1 ZINC000015255743 188168574 /nfs/dbraw/zinc/16/85/74/188168574.db2.gz OSSWBZXPRYZGRO-ZRJDUIELSA-N 0 0 220.356 3.862 40 30 biogenic,in-vitro BHEBRN C=C1/C=C/[C@@H](C(C)C)CCC(=C)[C@H](O)CC1 ZINC000015255750 386086227 /nfs/dbraw/zinc/08/62/27/386086227.db2.gz OSSWBZXPRYZGRO-VZLFFANISA-N 0 0 220.356 3.862 40 30 biogenic,in-vitro BHEBRN C=CC[C@H](O)c1cc(Cl)cc(Cl)c1 ZINC000015441060 344203479 /nfs/dbraw/zinc/20/34/79/344203479.db2.gz LKHUTOSDFMPDOE-JTQLQIEISA-N 0 0 217.095 3.603 40 30 BHEBRN Cc1cc(OC(F)(F)F)cc(CC#N)c1Cl ZINC000015442343 178208575 /nfs/dbraw/zinc/20/85/75/178208575.db2.gz SIOIYZCFWDMUCW-UHFFFAOYSA-N 0 0 249.619 3.613 40 30 BHEBRN CS/C(=N\C#N)Sc1ccc(C)cc1C ZINC000015443487 385724723 /nfs/dbraw/zinc/72/47/23/385724723.db2.gz YCGPHRNNCKWSTI-ACCUITESSA-N 0 0 236.365 3.596 40 30 BHEBRN CS/C(=N\C#N)Sc1cc(C)ccc1C ZINC000015443503 385725653 /nfs/dbraw/zinc/72/56/53/385725653.db2.gz TWZDPPAYVXJGGG-ACCUITESSA-N 0 0 236.365 3.596 40 30 BHEBRN CSC1=CC(=O)/C(=C\c2ccccc2)S1 ZINC000015444008 384431817 /nfs/dbraw/zinc/43/18/17/384431817.db2.gz DHFAGGXMBJSCHU-YRNVUSSQSA-N 0 0 234.345 3.548 40 30 BHEBRN CSC1=CC(=O)/C(=C\c2cccc(C)c2)S1 ZINC000015444019 385727424 /nfs/dbraw/zinc/72/74/24/385727424.db2.gz CQILOYQFPFOSBY-KPKJPENVSA-N 0 0 248.372 3.856 40 30 BHEBRN O=C(C#Cc1ccccc1)c1ccc(Cl)cc1 ZINC000015780382 181852077 /nfs/dbraw/zinc/85/20/77/181852077.db2.gz ORAGQXBNCMMOIW-UHFFFAOYSA-N 0 0 240.689 3.574 40 30 BHEBRN CCCC[C@@H](S)CCc1ccncc1 ZINC000015782025 344233607 /nfs/dbraw/zinc/23/36/07/344233607.db2.gz HKVHBILRGYVQCW-GFCCVEGCSA-N 0 0 209.358 3.503 40 30 BHEBRN CCCC[C@H](S)CCc1ccncc1 ZINC000015782027 169012797 /nfs/dbraw/zinc/01/27/97/169012797.db2.gz HKVHBILRGYVQCW-LBPRGKRZSA-N 0 0 209.358 3.503 40 30 BHEBRN C(/C=N/C1CCCCC1)=N\C1CCCCC1 ZINC000016137772 166226266 /nfs/dbraw/zinc/22/62/66/166226266.db2.gz FNPXQPLDGZMBSL-JOBJLJCHSA-N 0 0 220.360 3.793 40 30 BHEBRN CC(C)N=Nc1nc(-c2ccc(F)cc2)cs1 ZINC000016138662 384452206 /nfs/dbraw/zinc/45/22/06/384452206.db2.gz KYKDKGQKYFEAGC-UHFFFAOYSA-N 0 0 249.314 3.757 40 30 BHEBRN C=C(Cl)[C@](F)(OC(F)(F)F)C(F)(F)F ZINC000016159172 342907212 /nfs/dbraw/zinc/90/72/12/342907212.db2.gz HDIYAKAUYPORQI-VKHMYHEASA-N 0 0 246.509 3.503 40 30 BHEBRN COc1ccccc1/N=C/Cc1ccccc1 ZINC000016228357 175315190 /nfs/dbraw/zinc/31/51/90/175315190.db2.gz FBXYVWWTNUGWCQ-FOWTUZBSSA-N 0 0 225.291 3.640 40 30 BHEBRN CC(=NNc1ccccc1)c1sc(C)nc1C ZINC000016265840 342908553 /nfs/dbraw/zinc/90/85/53/342908553.db2.gz LZWNIKCQWVFYRC-XNTDXEJSSA-N 0 0 245.351 3.596 40 30 BHEBRN CC(=O)c1ccc(C=Nc2ccccc2)cc1 ZINC000016321922 342909659 /nfs/dbraw/zinc/90/96/59/342909659.db2.gz CPBJYCDCJLWIGM-LFIBNONCSA-N 0 0 223.275 3.640 40 30 BHEBRN O/N=C(\c1ccccc1)c1ccccc1Cl ZINC000016450759 384459401 /nfs/dbraw/zinc/45/94/01/384459401.db2.gz VZGCWPMHKLHOAG-FYWRMAATSA-N 0 0 231.682 3.567 40 30 BHEBRN O=C1c2ccccc2C(=O)C1=CC1CCCCC1 ZINC000016524280 342912099 /nfs/dbraw/zinc/91/20/99/342912099.db2.gz XMVRPOXDXWJWDU-UHFFFAOYSA-N 0 0 240.302 3.572 40 30 BHEBRN COc1ccc(C(C)=NNc2ccccc2)cc1 ZINC000016661221 175045608 /nfs/dbraw/zinc/04/56/08/175045608.db2.gz GBWYSVKAUZHKNN-FOWTUZBSSA-N 0 0 240.306 3.531 40 30 BHEBRN CCOc1cccc(NC=C2CCCCC2=O)c1 ZINC000016693213 170581084 /nfs/dbraw/zinc/58/10/84/170581084.db2.gz PDSYCONNAVWMKY-VAWYXSNFSA-N 0 0 245.322 3.524 40 30 BHEBRN CC(C)c1ccc2ncc(C#N)c(Cl)c2c1 ZINC000016697602 362907515 /nfs/dbraw/zinc/90/75/15/362907515.db2.gz LQJYCFMDNCQQLL-UHFFFAOYSA-N 0 0 230.698 3.883 40 30 BHEBRN N#Cc1cnc2c(F)c(Cl)ccc2c1Cl ZINC000016697817 362907877 /nfs/dbraw/zinc/90/78/77/362907877.db2.gz PJNKPNCBXJJIIV-UHFFFAOYSA-N 0 0 241.052 3.552 40 30 BHEBRN Cc1c(Cl)ccc2c(Cl)c(C#N)cnc12 ZINC000016697821 362907949 /nfs/dbraw/zinc/90/79/49/362907949.db2.gz KFGGOFQYXLOCAS-UHFFFAOYSA-N 0 0 237.089 3.722 40 30 BHEBRN C=CCn1c(C)cs/c1=N\c1ccc(C)cc1 ZINC000016711433 188225004 /nfs/dbraw/zinc/22/50/04/188225004.db2.gz NYOBKFJKAKPGJL-PFONDFGASA-N 0 0 244.363 3.585 40 30 BHEBRN CC(N=Nc1nc2ccccc2o1)C(C)(C)C ZINC000016737594 362919699 /nfs/dbraw/zinc/91/96/99/362919699.db2.gz NPPAPEWJJPVKFD-DHDCSXOGSA-N 0 0 231.299 3.662 40 30 BHEBRN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\c1ccccc1 ZINC000016740322 168003453 /nfs/dbraw/zinc/00/34/53/168003453.db2.gz WFYNJBOBCQEACO-NWNMEGOMSA-N 0 0 241.334 3.784 40 30 BHEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\c1ccccc1 ZINC000016740323 384466992 /nfs/dbraw/zinc/46/69/92/384466992.db2.gz WFYNJBOBCQEACO-BEJWFUBJSA-N 0 0 241.334 3.784 40 30 BHEBRN C=CCn1c(C)cs/c1=N\c1cccc(C)c1 ZINC000016804898 358006832 /nfs/dbraw/zinc/00/68/32/358006832.db2.gz PUCRNMLFHBVJBI-PFONDFGASA-N 0 0 244.363 3.585 40 30 BHEBRN N#Cc1ccc(N=NNc2ccccc2C#N)cc1 ZINC000016927333 181113859 /nfs/dbraw/zinc/11/38/59/181113859.db2.gz ASOIOLWNIJYKKE-UHFFFAOYSA-N 0 0 247.261 3.541 40 30 BHEBRN N#C[C@]1(Cc2ccccc2)N=Nc2ccccc21 ZINC000016928447 385493808 /nfs/dbraw/zinc/49/38/08/385493808.db2.gz UGWUQWCBZPGEQO-HNNXBMFYSA-N 0 0 233.274 3.745 40 30 BHEBRN CCOc1ccc2c(N=[N+]=[N-])cc(C)nc2c1 ZINC000016942200 342917557 /nfs/dbraw/zinc/91/75/57/342917557.db2.gz ODHWUXYNIGSPKX-UHFFFAOYSA-N 0 0 228.255 3.884 40 30 BHEBRN [N-]=[N+]=Nc1ccnc2cc(Cl)ccc12 ZINC000016942214 187251505 /nfs/dbraw/zinc/25/15/05/187251505.db2.gz YFHYLFGKDYAHBW-UHFFFAOYSA-N 0 0 204.620 3.830 40 30 BHEBRN Cc1cc(N=[N+]=[N-])c2cc(F)ccc2n1 ZINC000016942269 178123662 /nfs/dbraw/zinc/12/36/62/178123662.db2.gz GRKROFGGTZHKOE-UHFFFAOYSA-N 0 0 202.192 3.624 40 30 BHEBRN Cc1cc(N=[N+]=[N-])c2ccc(F)cc2n1 ZINC000016942273 178124298 /nfs/dbraw/zinc/12/42/98/178124298.db2.gz ZALZUFPVOHGOMY-UHFFFAOYSA-N 0 0 202.192 3.624 40 30 BHEBRN CCOc1ccccc1/N=C\c1ccccc1O ZINC000016951227 342917839 /nfs/dbraw/zinc/91/78/39/342917839.db2.gz VDAGZXHWTUAWMX-WJDWOHSUSA-N 0 0 241.290 3.542 40 30 BHEBRN CCOc1cccc(/N=C\c2ccccc2O)c1 ZINC000016951228 342917887 /nfs/dbraw/zinc/91/78/87/342917887.db2.gz PBYIZEBVMDQNOI-WJDWOHSUSA-N 0 0 241.290 3.542 40 30 BHEBRN CC/C=C(\CCC)[C@](C#N)(CC)C(=O)OCC ZINC000016951869 188107276 /nfs/dbraw/zinc/10/72/76/188107276.db2.gz BVCOTZUXQNPVBI-BRADTZPFSA-N 0 0 237.343 3.606 40 30 BHEBRN C/C(=N\c1ccc(N(C)C)cc1)c1ccccc1 ZINC000016952062 384477415 /nfs/dbraw/zinc/47/74/15/384477415.db2.gz JQTKLRWZPMSEKW-GHRIWEEISA-N 0 0 238.334 3.893 40 30 BHEBRN Cc1ccccc1/C=N\N=C/c1ccccc1C ZINC000016952568 179244684 /nfs/dbraw/zinc/24/46/84/179244684.db2.gz NCVDVHCGHMDCSY-WHYMJUELSA-N 0 0 236.318 3.756 40 30 BHEBRN CCCC(=O)/C=C/c1c(C)[nH]c2ccccc21 ZINC000016953077 205461436 /nfs/dbraw/zinc/46/14/36/205461436.db2.gz XUNWPIMZQWCLJS-MDZDMXLPSA-N 0 0 227.307 3.859 40 30 BHEBRN C/C(=N\O)c1cc(Cl)c2cccc3c2c1CC3 ZINC000016953593 188106947 /nfs/dbraw/zinc/10/69/47/188106947.db2.gz KNIZBEXBGFFETA-LZYBPNLTSA-N 0 0 245.709 3.790 40 30 BHEBRN Cc1ccc(N=NNc2ccccc2C#N)cc1 ZINC000016954575 362961078 /nfs/dbraw/zinc/96/10/78/362961078.db2.gz JBYQALHCQIQSFW-UHFFFAOYSA-N 0 0 236.278 3.978 40 30 BHEBRN N#Cc1c(Cl)nc2ccccc2c1N=[N+]=[N-] ZINC000016958648 181074209 /nfs/dbraw/zinc/07/42/09/181074209.db2.gz UKMDXJYEEGIRAQ-UHFFFAOYSA-N 0 0 229.630 3.702 40 30 BHEBRN COc1cccc(/C=C2/CCCCCC2=O)c1 ZINC000016958943 175240788 /nfs/dbraw/zinc/24/07/88/175240788.db2.gz QWFOPTCAMZYFJR-RAXLEYEMSA-N 0 0 230.307 3.612 40 30 BHEBRN Cc1cccc(/C=C2/CCCCCC2=O)c1 ZINC000016958945 179002650 /nfs/dbraw/zinc/00/26/50/179002650.db2.gz JXWRJAWHJOKUKY-KAMYIIQDSA-N 0 0 214.308 3.912 40 30 BHEBRN O=C1CCCCC/C1=C/c1ccc(F)cc1 ZINC000016958948 342917893 /nfs/dbraw/zinc/91/78/93/342917893.db2.gz NVTCGYVILCVZMN-BENRWUELSA-N 0 0 218.271 3.742 40 30 BHEBRN O=C1CCCCC/C1=C/c1cccc(F)c1 ZINC000016958949 342917945 /nfs/dbraw/zinc/91/79/45/342917945.db2.gz SBGXNYWOLDKUOX-XFXZXTDPSA-N 0 0 218.271 3.742 40 30 BHEBRN CC(=O)/C(C)=C/c1ccc(C(C)C)cc1 ZINC000016969975 187313730 /nfs/dbraw/zinc/31/37/30/187313730.db2.gz WBHFPFIOLVKAIH-PKNBQFBNSA-N 0 0 202.297 3.802 40 30 BHEBRN Cc1ccccc1/N=C/c1ccc(N(C)C)cc1 ZINC000016970553 179244831 /nfs/dbraw/zinc/24/48/31/179244831.db2.gz CHVTVWWPOOMSEF-SFQUDFHCSA-N 0 0 238.334 3.812 40 30 BHEBRN Cc1noc(/N=C/c2cccc(Cl)c2)c1C ZINC000016971441 384475995 /nfs/dbraw/zinc/47/59/95/384475995.db2.gz MVOXLYCCFTWLIS-VGOFMYFVSA-N 0 0 234.686 3.695 40 30 BHEBRN Cc1ccc([C@](C)(C#N)Nc2ccccc2)cc1 ZINC000016974153 342918341 /nfs/dbraw/zinc/91/83/41/342918341.db2.gz DMCXAXYPDBRGLG-INIZCTEOSA-N 0 0 236.318 3.846 40 30 BHEBRN O=C1CCCC/C1=C\C=C/c1ccccc1 ZINC000016974417 342918365 /nfs/dbraw/zinc/91/83/65/342918365.db2.gz XFFXAUBIJLXWQS-BLMPOAMMSA-N 0 0 212.292 3.769 40 30 BHEBRN CC(=CC(=O)c1ccccc1)Nc1ccccc1 ZINC000016974457 342918536 /nfs/dbraw/zinc/91/85/36/342918536.db2.gz FBLQBJUCYNOZRH-OUKQBFOZSA-N 0 0 237.302 3.885 40 30 BHEBRN Oc1ccccc1/N=C/C1CCCCC1 ZINC000016982790 183300072 /nfs/dbraw/zinc/30/00/72/183300072.db2.gz YHNKWWLCJIXPBF-GXDHUFHOSA-N 0 0 203.285 3.675 40 30 BHEBRN CCCCN/C(=N\c1ccccc1)OCCCC ZINC000016990154 384475447 /nfs/dbraw/zinc/47/54/47/384475447.db2.gz QZGHOMGPALBBCW-UHFFFAOYSA-N 0 0 248.370 3.881 40 30 BHEBRN CC(=O)/C=C/c1ccc(-c2ccccc2)cc1 ZINC000016991752 187588161 /nfs/dbraw/zinc/58/81/61/187588161.db2.gz WOYQFGGEPKZWQM-BQYQJAHWSA-N 0 0 222.287 3.956 40 30 BHEBRN C=CCOc1c(C)cc(C)cc1/C=C\C ZINC000017002552 384818556 /nfs/dbraw/zinc/81/85/56/384818556.db2.gz PEPKGHHYUAMGBO-ALCCZGGFSA-N 0 0 202.297 3.901 40 30 BHEBRN Clc1ccc(/C=N/N2CCCCCC2)cc1 ZINC000017004931 342919150 /nfs/dbraw/zinc/91/91/50/342919150.db2.gz VTWKRDLFXDLBMO-RVDMUPIBSA-N 0 0 236.746 3.550 40 30 BHEBRN C/C(=N/Sc1ccccc1)c1ccccc1O ZINC000017021633 188107514 /nfs/dbraw/zinc/10/75/14/188107514.db2.gz FZQHKTWODYUMLV-PTNGSMBKSA-N 0 0 243.331 3.909 40 30 BHEBRN Cc1ccc(C(=O)/C=C\c2ccco2)c(C)c1 ZINC000017023068 178370057 /nfs/dbraw/zinc/37/00/57/178370057.db2.gz LXMJCCGGGNVBFC-VURMDHGXSA-N 0 0 226.275 3.793 40 30 BHEBRN Cc1ccc(S/C(=N/O)C(C)C)cc1 ZINC000017023728 342919445 /nfs/dbraw/zinc/91/94/45/342919445.db2.gz QQXAJRSQGSNEJU-VAWYXSNFSA-N 0 0 209.314 3.531 40 30 BHEBRN CC(C)(C)C(=O)/C=C\c1ccc(Cl)cc1 ZINC000017023731 342919411 /nfs/dbraw/zinc/91/94/11/342919411.db2.gz LXJZYHPGRKBVGF-TWGQIWQCSA-N 0 0 222.715 3.968 40 30 BHEBRN CC(C)C(=O)/C=C\c1ccc(Cl)cc1 ZINC000017023732 384824527 /nfs/dbraw/zinc/82/45/27/384824527.db2.gz JDMLNXSURTZNJA-YVMONPNESA-N 0 0 208.688 3.578 40 30 BHEBRN O=C1CCCC/C1=C/Sc1ccccc1 ZINC000017025223 342919542 /nfs/dbraw/zinc/91/95/42/342919542.db2.gz KMAFHOYNBGQUGM-KHPPLWFESA-N 0 0 218.321 3.806 40 30 BHEBRN CSc1ccccc1/C=N/c1ccccc1O ZINC000017043845 342919887 /nfs/dbraw/zinc/91/98/87/342919887.db2.gz IBMAISZHGKJYHR-XNTDXEJSSA-N 0 0 243.331 3.865 40 30 BHEBRN CCCCC(CCCC)=NNC(=S)SC ZINC000017060248 342920034 /nfs/dbraw/zinc/92/00/34/342920034.db2.gz WWSXHBONVDBAHQ-UHFFFAOYSA-N 0 0 246.445 3.960 40 30 BHEBRN CCCCCCC(=O)/C=C\c1ccc(O)cc1 ZINC000017062273 534974296 /nfs/dbraw/zinc/97/42/96/534974296.db2.gz RETXZOVJIHFFAQ-YFHOEESVSA-N 0 0 232.323 3.945 40 30 BHEBRN CC1=CC(=O)C(=O)CC1=CC=Cc1ccccc1 ZINC000017062743 168090834 /nfs/dbraw/zinc/09/08/34/168090834.db2.gz XJPQXWBSQSQSNG-AYPDRCFHSA-N 0 0 238.286 3.597 40 30 BHEBRN CCCCCCC(=O)/C=C\c1ccccc1O ZINC000017064687 384479054 /nfs/dbraw/zinc/47/90/54/384479054.db2.gz RFGHUKFHHNQEIC-QXMHVHEDSA-N 0 0 232.323 3.945 40 30 BHEBRN CCCCCCC(=O)/C=C\c1cccc(O)c1 ZINC000017106078 384478631 /nfs/dbraw/zinc/47/86/31/384478631.db2.gz VHDCFLKVSUAWNU-KHPPLWFESA-N 0 0 232.323 3.945 40 30 BHEBRN CCN(CC)/C(Cl)=N\c1ccc(Cl)cc1 ZINC000017109396 342920843 /nfs/dbraw/zinc/92/08/43/342920843.db2.gz HVERUIMZIGMCBT-KAMYIIQDSA-N 0 0 245.153 3.908 40 30 BHEBRN CCCCN(CCCC)/C(Cl)=N/CCC ZINC000017109398 168804981 /nfs/dbraw/zinc/80/49/81/168804981.db2.gz DHAABGMWPISRCD-WYMLVPIESA-N 0 0 232.799 3.893 40 30 BHEBRN C[C@]1(c2ccccc2)O[C@@]1(C)c1ccccc1 ZINC000017120271 176547501 /nfs/dbraw/zinc/54/75/01/176547501.db2.gz BXRMCLIUHGIQFH-IYBDPMFKSA-N 0 0 224.303 3.847 40 30 BHEBRN O=C(/C=C\c1ccccc1)C1CCCCC1 ZINC000017120327 384836379 /nfs/dbraw/zinc/83/63/79/384836379.db2.gz MOYGKXMTXFAEKL-QXMHVHEDSA-N 0 0 214.308 3.849 40 30 BHEBRN CC(C)N(/C=C\C(=O)c1ccccc1)C(C)C ZINC000017121341 188106935 /nfs/dbraw/zinc/10/69/35/188106935.db2.gz QHTNOWFDCAYKNH-KHPPLWFESA-N 0 0 231.339 3.502 40 30 BHEBRN O=C(C=Cc1ccccc1)Cc1ccccc1 ZINC000017146405 384481928 /nfs/dbraw/zinc/48/19/28/384481928.db2.gz QMDWBHJPUAOGHO-QXMHVHEDSA-N 0 0 222.287 3.512 40 30 BHEBRN Oc1ccc(/N=C\c2ccc3ccccc3n2)cc1 ZINC000017146748 183267109 /nfs/dbraw/zinc/26/71/09/183267109.db2.gz XQXAADBJDAERBP-BOPFTXTBSA-N 0 0 248.285 3.691 40 30 BHEBRN C#CC[C@](C)(O)/C=C\C1=C(C)CCCC1(C)C ZINC000017149511 187205879 /nfs/dbraw/zinc/20/58/79/187205879.db2.gz OISIVHUKVJCYEN-CKDIWJPDSA-N 0 0 232.367 3.844 40 30 BHEBRN CC/C=C(\CCC)[C@@](C#N)(CC)C(=O)OCC ZINC000017162207 187933703 /nfs/dbraw/zinc/93/37/03/187933703.db2.gz BVCOTZUXQNPVBI-TZIYXEQSSA-N 0 0 237.343 3.606 40 30 BHEBRN CC(C)(C)C(=O)/C=C\c1ccccc1Cl ZINC000017197563 342922223 /nfs/dbraw/zinc/92/22/23/342922223.db2.gz LYYWVJWZCPIJRC-HJWRWDBZSA-N 0 0 222.715 3.968 40 30 BHEBRN CCCC/N=C(\O[C@H]1C=CCCC1)SC ZINC000017221421 168587784 /nfs/dbraw/zinc/58/77/84/168587784.db2.gz PNUUUXUAKXGWCV-UMAGAQSHSA-N 0 0 227.373 3.631 40 30 BHEBRN CCCC/N=C(\O[C@@H]1C=CCCC1)SC ZINC000017221424 384485501 /nfs/dbraw/zinc/48/55/01/384485501.db2.gz PNUUUXUAKXGWCV-GXZRWPEMSA-N 0 0 227.373 3.631 40 30 BHEBRN CCS/C(=N\c1ccccc1)SC ZINC000017287466 342922937 /nfs/dbraw/zinc/92/29/37/342922937.db2.gz VHHYZVXKUOICQW-KHPPLWFESA-N 0 0 211.355 3.790 40 30 BHEBRN C/C(=N\O)C(c1ccccc1)c1ccccc1 ZINC000017300311 384484523 /nfs/dbraw/zinc/48/45/23/384484523.db2.gz ZQYXETXXJRABGG-FOWTUZBSSA-N 0 0 225.291 3.669 40 30 BHEBRN C/C(=N\O)c1ccc(Oc2ccccc2)cc1 ZINC000017301004 342923159 /nfs/dbraw/zinc/92/31/59/342923159.db2.gz JUAZJCZQQVIGSY-RVDMUPIBSA-N 0 0 227.263 3.677 40 30 BHEBRN CC1=CO[C@@](C)(/C=N/c2ccccc2)CC1 ZINC000017301457 342923251 /nfs/dbraw/zinc/92/32/51/342923251.db2.gz 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40 30 BHEBRN Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2)cc1 ZINC000100252255 178360202 /nfs/dbraw/zinc/36/02/02/178360202.db2.gz XTPAJQOAWUWVLP-GDNBJRDFSA-N 0 0 240.262 3.654 40 30 BHEBRN Cc1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000100258055 187458739 /nfs/dbraw/zinc/45/87/39/187458739.db2.gz IKEMYBPABLTSIM-XNTDXEJSSA-N 0 0 240.262 3.654 40 30 BHEBRN CCCCCCCCCCCC#CCO ZINC000100258656 384629005 /nfs/dbraw/zinc/62/90/05/384629005.db2.gz IAHLRPQGNFWAQX-UHFFFAOYSA-N 0 0 210.361 3.903 40 30 BHEBRN Cc1ccccc1/N=C\c1cccc([N+](=O)[O-])c1 ZINC000100259635 179244074 /nfs/dbraw/zinc/24/40/74/179244074.db2.gz ZTFAOAOMPKRDSY-GDNBJRDFSA-N 0 0 240.262 3.654 40 30 BHEBRN O=C1c2ccccc2CC/C1=C1\CC=CS1 ZINC000100291430 384630688 /nfs/dbraw/zinc/63/06/88/384630688.db2.gz LGANYRYIUGTSNB-SEYXRHQNSA-N 0 0 228.316 3.720 40 30 BHEBRN CCCCCCCC(=O)N1CCCCCC1 ZINC000100294974 519961178 /nfs/dbraw/zinc/96/11/78/519961178.db2.gz AHPMSOZQRIEVLQ-UHFFFAOYSA-N 0 0 225.376 3.750 40 30 BHEBRN CCCCCCC[C@@]1(C)OCC[C@H](C)O1 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CCCCCCCCCn1ccc([N+](=O)[O-])n1 ZINC000100412132 520032779 /nfs/dbraw/zinc/03/27/79/520032779.db2.gz DUHDLJPSTRVXSR-UHFFFAOYSA-N 0 0 239.319 3.542 40 30 BHEBRN CCCCCCCCCn1cc([N+](=O)[O-])cn1 ZINC000100412274 520031802 /nfs/dbraw/zinc/03/18/02/520031802.db2.gz DLECDYZQCHYWEL-UHFFFAOYSA-N 0 0 239.319 3.542 40 30 BHEBRN N#Cc1ccccc1/N=N\c1ccccc1C#N ZINC000100440377 181144298 /nfs/dbraw/zinc/14/42/98/181144298.db2.gz SPYQEQAAVVUZCF-ZCXUNETKSA-N 0 0 232.246 3.845 40 30 BHEBRN CN(/N=N\c1ccccc1C#N)c1ccccc1 ZINC000100440383 172292510 /nfs/dbraw/zinc/29/25/10/172292510.db2.gz NOXSYPLCDQEOML-MSUUIHNZSA-N 0 0 236.278 3.693 40 30 BHEBRN C/C(=N/O)c1ccc2c3ccccc3n(C)c2c1 ZINC000100462021 191063216 /nfs/dbraw/zinc/06/32/16/191063216.db2.gz YXAMHJJLAKTZDQ-YBEGLDIGSA-N 0 0 238.290 3.530 40 30 BHEBRN CC1(C)CC(=O)C=C(Nc2ccc(F)cc2)C1 ZINC000100477741 398249571 /nfs/dbraw/zinc/24/95/71/398249571.db2.gz JBZPMNMWEYZKKF-VBKFSLOCSA-N 0 0 233.286 3.677 40 30 BHEBRN CCC1=CC(=CNc2ccccc2)C(=O)S1 ZINC000100494635 384329416 /nfs/dbraw/zinc/32/94/16/384329416.db2.gz HBGRJIMZJABXJB-KTKRTIGZSA-N 0 0 231.320 3.550 40 30 BHEBRN C=C(C)[C@H](Cc1c(F)cccc1Cl)C(C)=O ZINC000100502231 384645676 /nfs/dbraw/zinc/64/56/76/384645676.db2.gz QSHUMQFBDQURFN-JTQLQIEISA-N 0 0 240.705 3.803 40 30 BHEBRN Oc1ccc(/N=C\c2ccccc2Cl)cc1 ZINC000100518891 183267804 /nfs/dbraw/zinc/26/78/04/183267804.db2.gz UXMPGVPZJQOWAF-DHDCSXOGSA-N 0 0 231.682 3.796 40 30 BHEBRN C(=N/c1ccccn1)\c1cccc2ccccc12 ZINC000100539434 166229725 /nfs/dbraw/zinc/22/97/25/166229725.db2.gz JEBLICWKUVVVJC-LDADJPATSA-N 0 0 232.286 3.985 40 30 BHEBRN CC(=O)/C=C\[C@@H]1C(C)=CC[C@H](C)C1(C)C ZINC000100653716 519354947 /nfs/dbraw/zinc/35/49/47/519354947.db2.gz JZQOJFLIJNRDHK-JEDINXSOSA-N 0 0 206.329 3.760 40 30 BHEBRN Oc1ccc(/N=C/c2ccc3ccccc3n2)cc1 ZINC000100676813 183267793 /nfs/dbraw/zinc/26/77/93/183267793.db2.gz XQXAADBJDAERBP-GZTJUZNOSA-N 0 0 248.285 3.691 40 30 BHEBRN CC1=CC(=O)C(=C2Nc3ccccc3S2)C=C1 ZINC000100797318 168091250 /nfs/dbraw/zinc/09/12/50/168091250.db2.gz VTAVWIPCSDWPRW-GXDHUFHOSA-N 0 0 241.315 3.501 40 30 BHEBRN CCCCCCCn1c(C=O)nc2ccccc21 ZINC000100837185 168659975 /nfs/dbraw/zinc/65/99/75/168659975.db2.gz KXVDYLSCUQGJCU-UHFFFAOYSA-N 0 0 244.338 3.819 40 30 BHEBRN Clc1ccc(/C=N/c2nccs2)cc1 ZINC000100851253 491108897 /nfs/dbraw/zinc/10/88/97/491108897.db2.gz GESPBYOSRFLVNL-NTUHNPAUSA-N 0 0 222.700 3.547 40 30 BHEBRN O=[N+]([O-])c1ccccc1Nc1ccc(Cl)cc1 ZINC000100854640 384656352 /nfs/dbraw/zinc/65/63/52/384656352.db2.gz SIDJJLLTEXUVFI-UVTDQMKNSA-N 0 0 248.669 3.750 40 30 BHEBRN Cc1coc2c1C(=O)/C=C(\C)CC/C=C(\C)C2 ZINC000100898573 387473456 /nfs/dbraw/zinc/47/34/56/387473456.db2.gz XVOHELPNOXGRBQ-NXAIOARDSA-N 0 0 230.307 4.000 40 30 biogenic,in-vitro BHEBRN CCCCCCCCCCC[NH2+][C@@H](C)C(=O)[O-] ZINC000100921980 384658218 /nfs/dbraw/zinc/65/82/18/384658218.db2.gz GPUFWLRRHPFFDL-ZDUSSCGKSA-N 0 0 243.391 3.580 40 30 BHEBRN CCCCCCCCCCC[NH2+][C@H](C)C(=O)[O-] ZINC000100921983 384658456 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384732275 /nfs/dbraw/zinc/73/22/75/384732275.db2.gz DJWAKEWVSIKTCV-UIUQPETLSA-N 0 0 227.307 3.720 40 30 BHEBRN Cc1ccc(/C=C2\CCCC\C2=N\O)cc1 ZINC000102963803 178355610 /nfs/dbraw/zinc/35/56/10/178355610.db2.gz DYMYTHAULUTHEV-XLDKJKIHSA-N 0 0 215.296 3.783 40 30 BHEBRN Cc1cccc(C)c1/N=C/c1ccccc1O ZINC000103011084 179029000 /nfs/dbraw/zinc/02/90/00/179029000.db2.gz GZIINMPSUAXFFL-MHWRWJLKSA-N 0 0 225.291 3.760 40 30 BHEBRN FC(F)(F)CC(C(F)(F)F)C(F)(F)F ZINC000103526187 386964348 /nfs/dbraw/zinc/96/43/48/386964348.db2.gz ZLLFAXODNBYNCI-UHFFFAOYSA-N 0 0 234.061 3.680 40 30 BHEBRN F/C(=C\C(F)(F)C(F)(F)F)C(F)(F)F ZINC000103530931 384779058 /nfs/dbraw/zinc/77/90/58/384779058.db2.gz DAFSRGHZDWBZKC-UPHRSURJSA-N 0 0 232.045 3.600 40 30 BHEBRN CC1=CCCC(C)(C)[C@@H]1/C=C/[C@H](C)C=O ZINC000103579916 384778872 /nfs/dbraw/zinc/77/88/72/384778872.db2.gz AISADLWIINCFJS-GPTOWFIXSA-N 0 0 206.329 3.760 40 30 BHEBRN CN(C)c1ccc(/N=C\c2ccccc2)cc1 ZINC000103611364 384782578 /nfs/dbraw/zinc/78/25/78/384782578.db2.gz JGOSMRRQKONTJF-VBKFSLOCSA-N 0 0 224.307 3.503 40 30 BHEBRN Cc1ccc(S/N=C/c2ccccc2O)cc1 ZINC000103835987 187291774 /nfs/dbraw/zinc/29/17/74/187291774.db2.gz KBLQWCDXMGHPQM-XNTDXEJSSA-N 0 0 243.331 3.827 40 30 BHEBRN CCCCCCCCC[C@@H]1CCC(=O)O1 ZINC000103837119 384879718 /nfs/dbraw/zinc/87/97/18/384879718.db2.gz JKAJPOOMLFHWAY-GFCCVEGCSA-N 0 0 212.333 3.833 40 30 BHEBRN CCCCCCCCC[C@H]1CCC(=O)O1 ZINC000103837124 387463115 /nfs/dbraw/zinc/46/31/15/387463115.db2.gz JKAJPOOMLFHWAY-LBPRGKRZSA-N 0 0 212.333 3.833 40 30 BHEBRN C/C(=N\O)C1c2ccccc2Cc2ccccc21 ZINC000104059635 187291608 /nfs/dbraw/zinc/29/16/08/187291608.db2.gz BXUZPAMRBCOKMQ-GZTJUZNOSA-N 0 0 237.302 3.573 40 30 BHEBRN O=C(C=C(S)c1ccccc1)c1ccccc1 ZINC000104078124 181829939 /nfs/dbraw/zinc/82/99/39/181829939.db2.gz BCISFAAIAMNOIC-RVDMUPIBSA-N 0 0 240.327 3.840 40 30 BHEBRN O=C(C=C(S)c1ccccc1)c1ccccc1 ZINC000104078127 181830980 /nfs/dbraw/zinc/83/09/80/181830980.db2.gz BCISFAAIAMNOIC-PTNGSMBKSA-N 0 0 240.327 3.840 40 30 BHEBRN O/N=C1/c2ccccc2-c2cc(Cl)ccc21 ZINC000104081848 384797345 /nfs/dbraw/zinc/79/73/45/384797345.db2.gz NKXFJUITTRLQMY-SQFISAMPSA-N 0 0 229.666 3.547 40 30 BHEBRN C/C(=N\O)c1ccc2[nH]c3ccccc3c2c1 ZINC000104082209 188323447 /nfs/dbraw/zinc/32/34/47/188323447.db2.gz PBVMXOCFNMBWPY-CXUHLZMHSA-N 0 0 224.263 3.519 40 30 BHEBRN O/N=C1\c2ccccc2-c2cccc(Cl)c21 ZINC000104083386 384797192 /nfs/dbraw/zinc/79/71/92/384797192.db2.gz VSDHAFYFFCGKMK-FYWRMAATSA-N 0 0 229.666 3.547 40 30 BHEBRN O/N=C1/c2ccccc2-c2ccc(Cl)cc21 ZINC000104083389 384796988 /nfs/dbraw/zinc/79/69/88/384796988.db2.gz FAPFNZRRDXUJKF-SQFISAMPSA-N 0 0 229.666 3.547 40 30 BHEBRN Oc1ccccc1/C=N\c1cc(Cl)ccc1O ZINC000104088143 183300742 /nfs/dbraw/zinc/30/07/42/183300742.db2.gz MECAZNFEEJTGNK-NVNXTCNLSA-N 0 0 247.681 3.502 40 30 BHEBRN Oc1ccccc1/C=N\c1cnc2ccccc2c1 ZINC000104088855 183299307 /nfs/dbraw/zinc/29/93/07/183299307.db2.gz ORSPJBCSWFMOPT-YVLHZVERSA-N 0 0 248.285 3.691 40 30 BHEBRN CC1=CC(=O)C[C@@H](C)[C@H]2C[C@H](C(C)C)C[C@H]12 ZINC000104089511 168092956 /nfs/dbraw/zinc/09/29/56/168092956.db2.gz BHLQDWIOQKXOPZ-QHSBEEBCSA-N 0 0 220.356 3.840 40 30 BHEBRN CC(/C=N\N=C/c1ccco1)=C/c1ccccc1 ZINC000104098757 384798999 /nfs/dbraw/zinc/79/89/99/384798999.db2.gz ZIDYHMWVTDAEMM-MVDNDWDLSA-N 0 0 238.290 3.788 40 30 BHEBRN CC(/C=N/N=C\c1ccco1)=C/c1ccccc1 ZINC000104098761 188323320 /nfs/dbraw/zinc/32/33/20/188323320.db2.gz ZIDYHMWVTDAEMM-WAHFDGEASA-N 0 0 238.290 3.788 40 30 BHEBRN CCOc1ccccc1/N=C/c1ccccc1O ZINC000104121156 384801938 /nfs/dbraw/zinc/80/19/38/384801938.db2.gz VDAGZXHWTUAWMX-LFIBNONCSA-N 0 0 241.290 3.542 40 30 BHEBRN CCOc1cccc(/N=C/c2ccccc2O)c1 ZINC000104121163 384802391 /nfs/dbraw/zinc/80/23/91/384802391.db2.gz PBYIZEBVMDQNOI-LFIBNONCSA-N 0 0 241.290 3.542 40 30 BHEBRN C/C(=N/O)c1cc(Cl)c2cccc3c2c1CC3 ZINC000104128299 188150982 /nfs/dbraw/zinc/15/09/82/188150982.db2.gz KNIZBEXBGFFETA-PXNMLYILSA-N 0 0 245.709 3.790 40 30 BHEBRN Cc1noc(/N=C\c2cccc(Cl)c2)c1C ZINC000104135390 384802100 /nfs/dbraw/zinc/80/21/00/384802100.db2.gz MVOXLYCCFTWLIS-AUWJEWJLSA-N 0 0 234.686 3.695 40 30 BHEBRN C/C(=N/c1ccccc1)c1cccs1 ZINC000104138561 187804582 /nfs/dbraw/zinc/80/45/82/187804582.db2.gz PTTOCOGNGIXZRZ-RAXLEYEMSA-N 0 0 201.294 3.889 40 30 BHEBRN Oc1ccccc1/N=C\C1CCCCC1 ZINC000104142782 183299509 /nfs/dbraw/zinc/29/95/09/183299509.db2.gz YHNKWWLCJIXPBF-UVTDQMKNSA-N 0 0 203.285 3.675 40 30 BHEBRN CCCCCCCC(=O)N1CCCC[C@@H]1C ZINC000104156395 519962122 /nfs/dbraw/zinc/96/21/22/519962122.db2.gz HIRLUHUREFQXAO-ZDUSSCGKSA-N 0 0 225.376 3.748 40 30 BHEBRN CCCCCCCC(=O)N1CCCC[C@H]1C ZINC000104156398 519960433 /nfs/dbraw/zinc/96/04/33/519960433.db2.gz HIRLUHUREFQXAO-CYBMUJFWSA-N 0 0 225.376 3.748 40 30 BHEBRN CCCCCCCC(=O)N1CCC[C@H](C)C1 ZINC000104156405 519960612 /nfs/dbraw/zinc/96/06/12/519960612.db2.gz SKNABIKWRGYOAP-ZDUSSCGKSA-N 0 0 225.376 3.605 40 30 BHEBRN CCCCCCCSC1=NCCS1 ZINC000104158038 520065815 /nfs/dbraw/zinc/06/58/15/520065815.db2.gz YIZLQLZKRNXRBE-UHFFFAOYSA-N 0 0 217.403 3.793 40 30 BHEBRN Cc1ccc(S/C(=N\O)C(C)C)cc1 ZINC000104162710 188323415 /nfs/dbraw/zinc/32/34/15/188323415.db2.gz QQXAJRSQGSNEJU-QXMHVHEDSA-N 0 0 209.314 3.531 40 30 BHEBRN CSc1ccccc1/C=N\c1ccccc1O ZINC000104182398 384807799 /nfs/dbraw/zinc/80/77/99/384807799.db2.gz IBMAISZHGKJYHR-GDNBJRDFSA-N 0 0 243.331 3.865 40 30 BHEBRN N#Cc1ccccc1/N=N\c1ccccc1 ZINC000104191134 181144232 /nfs/dbraw/zinc/14/42/32/181144232.db2.gz LOXVXJJDCCIQRJ-NXVVXOECSA-N 0 0 207.236 3.974 40 30 BHEBRN CC1=CC(=O)C(=O)CC1=CC=Cc1ccccc1 ZINC000104191412 168091022 /nfs/dbraw/zinc/09/10/22/168091022.db2.gz XJPQXWBSQSQSNG-BMCGKFIOSA-N 0 0 238.286 3.597 40 30 BHEBRN CC1=CC(=O)C(=O)CC1=CC=Cc1ccccc1 ZINC000104191415 168091709 /nfs/dbraw/zinc/09/17/09/168091709.db2.gz XJPQXWBSQSQSNG-JDEMLJIASA-N 0 0 238.286 3.597 40 30 BHEBRN CC1=CC(=O)C(=O)CC1=CC=Cc1ccccc1 ZINC000104191419 168091064 /nfs/dbraw/zinc/09/10/64/168091064.db2.gz XJPQXWBSQSQSNG-KBEUXKDCSA-N 0 0 238.286 3.597 40 30 BHEBRN CCCCCCCCCCCOCC(=O)OC ZINC000104199876 168650254 /nfs/dbraw/zinc/65/02/54/168650254.db2.gz RUHMHOCDRTWTAI-UHFFFAOYSA-N 0 0 244.375 3.707 40 30 BHEBRN CCCCN(CCCC)/C(Cl)=N\CCC ZINC000104204435 384812963 /nfs/dbraw/zinc/81/29/63/384812963.db2.gz DHAABGMWPISRCD-OWBHPGMISA-N 0 0 232.799 3.893 40 30 BHEBRN Oc1ccc(Cl)cc1/C=N\c1ccccc1O ZINC000104212038 183272860 /nfs/dbraw/zinc/27/28/60/183272860.db2.gz OXAVAFVYFWICKS-NVNXTCNLSA-N 0 0 247.681 3.502 40 30 BHEBRN O/N=C1\C=C/C(=C/c2ccccc2)c2ccccc21 ZINC000104223747 384813999 /nfs/dbraw/zinc/81/39/99/384813999.db2.gz KNWPOIRDTSLMJS-QBTFKDRQSA-N 0 0 247.297 3.975 40 30 BHEBRN O/N=C1\C=C/C(=C\c2ccccc2)c2ccccc21 ZINC000104223753 384814619 /nfs/dbraw/zinc/81/46/19/384814619.db2.gz KNWPOIRDTSLMJS-OIEXXJIVSA-N 0 0 247.297 3.975 40 30 BHEBRN Cc1ccccc1/N=C\c1ccc(N(C)C)cc1 ZINC000104225562 179244213 /nfs/dbraw/zinc/24/42/13/179244213.db2.gz CHVTVWWPOOMSEF-ATVHPVEESA-N 0 0 238.334 3.812 40 30 BHEBRN Cc1cccc(/N=C\c2ccc(N(C)C)cc2)c1 ZINC000104225566 179003141 /nfs/dbraw/zinc/00/31/41/179003141.db2.gz OGQXRISMZHIJLV-ATVHPVEESA-N 0 0 238.334 3.812 40 30 BHEBRN O=C1C=C/C(=N\c2ccccc2)c2ccccc21 ZINC000104250318 487970982 /nfs/dbraw/zinc/97/09/82/487970982.db2.gz QLVZBXFOEUEIOZ-BMRADRMJSA-N 0 0 233.270 3.560 40 30 BHEBRN O/N=C1\C[C@@H]2CCCc3ccc4cccc1c4c32 ZINC000104259197 398324284 /nfs/dbraw/zinc/32/42/84/398324284.db2.gz DPFZBMDNGHKSCI-KNEMVRMJSA-N 0 0 237.302 3.842 40 30 BHEBRN O/N=C1\C[C@H]2CCCc3ccc4cccc1c4c32 ZINC000104259202 398324177 /nfs/dbraw/zinc/32/41/77/398324177.db2.gz DPFZBMDNGHKSCI-YVYFARNLSA-N 0 0 237.302 3.842 40 30 BHEBRN C/C(=N/c1ccc(N(C)C)cc1)c1ccccc1 ZINC000104264902 188151207 /nfs/dbraw/zinc/15/12/07/188151207.db2.gz JQTKLRWZPMSEKW-LGMDPLHJSA-N 0 0 238.334 3.893 40 30 BHEBRN Cc1ccc(/C=C2/CCCC/C2=N/O)cc1 ZINC000104281768 178356142 /nfs/dbraw/zinc/35/61/42/178356142.db2.gz DYMYTHAULUTHEV-UWBCJZLBSA-N 0 0 215.296 3.783 40 30 BHEBRN CCCCCC[C@@H](/C=N\O)[C@](C)(O)CCC 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/nfs/dbraw/zinc/82/47/70/384824770.db2.gz YTKPYWFDRHHTTK-VVLLMFOMSA-N 0 0 225.291 3.669 40 30 BHEBRN C[C@@H](/C(=N\O)c1ccccc1)c1ccccc1 ZINC000104354262 384824829 /nfs/dbraw/zinc/82/48/29/384824829.db2.gz YTKPYWFDRHHTTK-IUDBQGPFSA-N 0 0 225.291 3.669 40 30 BHEBRN C/C(=N/O)C(c1ccccc1)c1ccccc1 ZINC000104354269 384824504 /nfs/dbraw/zinc/82/45/04/384824504.db2.gz ZQYXETXXJRABGG-VBKFSLOCSA-N 0 0 225.291 3.669 40 30 BHEBRN C/C(=N/O)c1ccc(Oc2ccccc2)cc1 ZINC000104357619 384825268 /nfs/dbraw/zinc/82/52/68/384825268.db2.gz JUAZJCZQQVIGSY-PTNGSMBKSA-N 0 0 227.263 3.677 40 30 BHEBRN CC1=CO[C@@](C)(/C=N\c2ccccc2)CC1 ZINC000104359791 384823464 /nfs/dbraw/zinc/82/34/64/384823464.db2.gz WWFQUZLOSSFIRD-ADVGAGMGSA-N 0 0 215.296 3.862 40 30 BHEBRN CC1=CO[C@](C)(/C=N\c2ccccc2)CC1 ZINC000104359796 384823958 /nfs/dbraw/zinc/82/39/58/384823958.db2.gz WWFQUZLOSSFIRD-XFNCEPBJSA-N 0 0 215.296 3.862 40 30 BHEBRN CC(=O)/C=C\C=C(\C)[C@H]1C[C@@H](C)C1(C)C ZINC000104368096 384825300 /nfs/dbraw/zinc/82/53/00/384825300.db2.gz ZVDLDMGPRHGZMN-YXSGFKGXSA-N 0 0 206.329 3.760 40 30 BHEBRN CC(=O)/C=C\C=C(/C)[C@H]1C[C@@H](C)C1(C)C ZINC000104368100 384823352 /nfs/dbraw/zinc/82/33/52/384823352.db2.gz ZVDLDMGPRHGZMN-GNNFACDKSA-N 0 0 206.329 3.760 40 30 BHEBRN CC(=O)/C=C/C=C(\C)[C@H]1C[C@@H](C)C1(C)C ZINC000104368105 188324362 /nfs/dbraw/zinc/32/43/62/188324362.db2.gz ZVDLDMGPRHGZMN-CUINORSZSA-N 0 0 206.329 3.760 40 30 BHEBRN CCCC(=O)C1=C[C@H](C(C)C)CC[C@H]1C ZINC000104368113 384823928 /nfs/dbraw/zinc/82/39/28/384823928.db2.gz BYAXKMBZLCFSSV-VXGBXAGGSA-N 0 0 208.345 3.984 40 30 BHEBRN C=CC[PH](CC=C)(CC=C)c1ccccc1 ZINC000104382995 386839580 /nfs/dbraw/zinc/83/95/80/386839580.db2.gz SABNIQKDEATVPU-UHFFFAOYSA-N 0 0 232.307 3.620 40 30 BHEBRN C=C(C)C[PH](C)(CC(=C)C)c1ccccc1 ZINC000104383003 384823653 /nfs/dbraw/zinc/82/36/53/384823653.db2.gz GOAKAUQIILQNQP-UHFFFAOYSA-N 0 0 234.323 3.844 40 30 BHEBRN C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)CC[C@H]12 ZINC000104889614 384280260 /nfs/dbraw/zinc/28/02/60/384280260.db2.gz HRYLQFBHBWLLLL-JQIUEPSWSA-N 0 0 232.323 3.551 40 30 BHEBRN Cc1cc(/C=N\c2ccccc2F)cc(C)c1O ZINC000105657470 368411254 /nfs/dbraw/zinc/41/12/54/368411254.db2.gz HONSYNGHOKGZNS-MFOYZWKCSA-N 0 0 243.281 3.899 40 30 BHEBRN CCCCCCC[C@H]([NH3+])c1ccc(C)o1 ZINC000105728519 491128280 /nfs/dbraw/zinc/12/82/80/491128280.db2.gz BKOWXLVIHUVGEJ-LBPRGKRZSA-N 0 0 209.333 3.948 40 30 BHEBRN CCCCCCC[C@@H]([NH3+])c1ccc(C)o1 ZINC000105728522 491128290 /nfs/dbraw/zinc/12/82/90/491128290.db2.gz BKOWXLVIHUVGEJ-GFCCVEGCSA-N 0 0 209.333 3.948 40 30 BHEBRN Cc1cc(NC=C2CCCCC2=O)ccc1F ZINC000106394311 368410447 /nfs/dbraw/zinc/41/04/47/368410447.db2.gz FOSYFDLTVLYCDE-PKNBQFBNSA-N 0 0 233.286 3.573 40 30 BHEBRN O=C1CCCCCC1=CNc1ccccc1 ZINC000106552696 368410979 /nfs/dbraw/zinc/41/09/79/368410979.db2.gz KNDNWWUBIBGMPX-VAWYXSNFSA-N 0 0 215.296 3.516 40 30 BHEBRN F/C(=C/C(F)(F)F)C(F)(F)C(F)(F)F ZINC000107055777 527660664 /nfs/dbraw/zinc/66/06/64/527660664.db2.gz MZPZBRBIEBBNIA-OWOJBTEDSA-N 0 0 232.045 3.600 40 30 BHEBRN Oc1ccccc1/N=C\c1ccc(Cl)s1 ZINC000107342189 368410916 /nfs/dbraw/zinc/41/09/16/368410916.db2.gz CHOCBINTQQIRDJ-QPEQYQDCSA-N 0 0 237.711 3.858 40 30 BHEBRN N#CCCCc1ccc(Cl)cc1Cl ZINC000107533538 526448158 /nfs/dbraw/zinc/44/81/58/526448158.db2.gz RNVYCRVSHYCBDP-UHFFFAOYSA-N 0 0 214.095 3.840 40 30 BHEBRN Cc1cc(NC=C2CCCCCC2=O)ccc1F ZINC000107635301 368410798 /nfs/dbraw/zinc/41/07/98/368410798.db2.gz MEGVWMSMKRCNRS-ZRDIBKRKSA-N 0 0 247.313 3.963 40 30 BHEBRN COc1cccc(NC=C2CCCCCC2=O)c1 ZINC000107674882 368412056 /nfs/dbraw/zinc/41/20/56/368412056.db2.gz KPMAVWXINRGEAN-VAWYXSNFSA-N 0 0 245.322 3.524 40 30 BHEBRN Cc1cc(O)ccc1NC=C1CCCCCC1=O ZINC000108043734 368412068 /nfs/dbraw/zinc/41/20/68/368412068.db2.gz LJIGEYNSFVBUBA-ZRDIBKRKSA-N 0 0 245.322 3.530 40 30 BHEBRN Cc1cc(/C=N/c2ccccc2)cc(C)c1O ZINC000108362864 368412035 /nfs/dbraw/zinc/41/20/35/368412035.db2.gz CSAGNQRFIWHHCH-MHWRWJLKSA-N 0 0 225.291 3.760 40 30 BHEBRN COc1cccc(/C=N\c2ccccc2C)c1 ZINC000108808368 175241681 /nfs/dbraw/zinc/24/16/81/175241681.db2.gz LGENQVXSBSICPE-WJDWOHSUSA-N 0 0 225.291 3.754 40 30 BHEBRN O/N=C(\Cl)C(c1ccccc1)c1ccccc1 ZINC000109185630 369463864 /nfs/dbraw/zinc/46/38/64/369463864.db2.gz HFVPAMWSSVIXIQ-PEZBUJJGSA-N 0 0 245.709 3.845 40 30 BHEBRN Cc1ccc(CNC=C2CCCCCC2=O)cc1 ZINC000109269832 368411738 /nfs/dbraw/zinc/41/17/38/368411738.db2.gz DBVIDPBANCDEHK-NTCAYCPXSA-N 0 0 243.350 3.502 40 30 BHEBRN CC1=CCCC(C)(C)[C@@H]1/C=C\[C@@H](C)C=O ZINC000111401394 383862930 /nfs/dbraw/zinc/86/29/30/383862930.db2.gz AISADLWIINCFJS-FZJVHEGESA-N 0 0 206.329 3.760 40 30 BHEBRN CCCCCCCC/C=C\COC(C)=O ZINC000111413554 383862363 /nfs/dbraw/zinc/86/23/63/383862363.db2.gz WITKTXDMHHYCJB-KHPPLWFESA-N 0 0 212.333 3.856 40 30 BHEBRN N#CCC(=O)c1ccc(C2CCCCC2)cc1 ZINC000113704473 187293738 /nfs/dbraw/zinc/29/37/38/187293738.db2.gz REQZDGMWROEVRH-UHFFFAOYSA-N 0 0 227.307 3.831 40 30 BHEBRN Cc1cc2c(cc1/C=N\O)[C@@H](C)CC(C)(C)N2C ZINC000113774821 384005095 /nfs/dbraw/zinc/00/50/95/384005095.db2.gz ADCHTGNFEANPTA-RCEBRVLHSA-N 0 0 246.354 3.525 40 30 BHEBRN Cc1cc2c(cc1/C=N/O)[C@@H](C)CC(C)(C)N2C ZINC000113774823 384005378 /nfs/dbraw/zinc/00/53/78/384005378.db2.gz ADCHTGNFEANPTA-UJFYRASASA-N 0 0 246.354 3.525 40 30 BHEBRN CCN1c2ccc(/C=N\O)cc2C(C)=CC1(C)C ZINC000113818969 384008089 /nfs/dbraw/zinc/00/80/89/384008089.db2.gz SULFSRWJJRKUPN-YBEGLDIGSA-N 0 0 244.338 3.517 40 30 BHEBRN CCN1c2ccc(/C=N/O)cc2C(C)=CC1(C)C ZINC000113818970 384008149 /nfs/dbraw/zinc/00/81/49/384008149.db2.gz SULFSRWJJRKUPN-MHWRWJLKSA-N 0 0 244.338 3.517 40 30 BHEBRN N#CC1(N=C(c2ccccc2)c2ccccc2)CC1 ZINC000115479819 368413496 /nfs/dbraw/zinc/41/34/96/368413496.db2.gz HRIPVXSRVSVPPR-UHFFFAOYSA-N 0 0 246.313 3.580 40 30 BHEBRN FC(F)(F)CC(F)(F)CC(F)(F)F ZINC000118720714 344818747 /nfs/dbraw/zinc/81/87/47/344818747.db2.gz AVWKTCVKCLVBFI-UHFFFAOYSA-N 0 0 216.071 3.527 40 30 BHEBRN CCCCCCCCNc1ccc(Cl)nn1 ZINC000126919749 343787530 /nfs/dbraw/zinc/78/75/30/343787530.db2.gz QAOXRAYLPIEIFA-UHFFFAOYSA-N 0 0 241.766 3.902 40 30 BHEBRN CCCCCCCCNc1nccnc1Cl ZINC000126928462 343787370 /nfs/dbraw/zinc/78/73/70/343787370.db2.gz UPTCWGFAICIPDX-UHFFFAOYSA-N 0 0 241.766 3.902 40 30 BHEBRN CCCCCCCCNc1cc(Cl)ncn1 ZINC000126929198 343787630 /nfs/dbraw/zinc/78/76/30/343787630.db2.gz DQWHMEMANZHCIR-UHFFFAOYSA-N 0 0 241.766 3.902 40 30 BHEBRN CCCCCCCCNc1ccnc(Cl)n1 ZINC000126929434 343787482 /nfs/dbraw/zinc/78/74/82/343787482.db2.gz WXUGDLSUBZIWTK-UHFFFAOYSA-N 0 0 241.766 3.902 40 30 BHEBRN C=C(Br)CCC(=C)Br ZINC000135879078 344110782 /nfs/dbraw/zinc/11/07/82/344110782.db2.gz NVITZDSUVOEWEO-UHFFFAOYSA-N 0 0 239.938 3.584 40 30 BHEBRN Cc1ccc(NC=CC(=O)C(C)(C)C)cc1 ZINC000136657139 368413334 /nfs/dbraw/zinc/41/33/34/368413334.db2.gz UYQPSMAOOORXDL-MDZDMXLPSA-N 0 0 217.312 3.536 40 30 BHEBRN O=C(C=CNc1ccccc1)c1cccs1 ZINC000136755706 368413297 /nfs/dbraw/zinc/41/32/97/368413297.db2.gz MVKDXIXJVQSIMU-CMDGGOBGSA-N 0 0 229.304 3.557 40 30 BHEBRN CC1=CCCC(C)(C)[C@@H]1/C=C\[C@H](C)C=O ZINC000136972128 368412569 /nfs/dbraw/zinc/41/25/69/368412569.db2.gz AISADLWIINCFJS-ZFVKQSTNSA-N 0 0 206.329 3.760 40 30 BHEBRN Cc1cc(C)c(C2CC(=O)CC(=O)C2)c(C)c1 ZINC000137380667 368413405 /nfs/dbraw/zinc/41/34/05/368413405.db2.gz PJOPLUVTUPVUAO-GFCCVEGCSA-N 0 0 230.307 3.500 40 30 BHEBRN CC(C)=CC(=O)C[C@H](C)c1ccc(O)c(C)c1 ZINC000137529947 388564272 /nfs/dbraw/zinc/56/42/72/388564272.db2.gz IBJADFSTHKILPU-NSHDSACASA-N 0 0 232.323 3.730 40 30 biogenic,in-vitro BHEBRN C#Cc1cccc(OCc2ccc(F)c(F)c2)c1 ZINC000138203246 518366677 /nfs/dbraw/zinc/36/66/77/518366677.db2.gz ZHDMQAXJGJQKRN-UHFFFAOYSA-N 0 0 244.240 3.525 40 30 BHEBRN C(#Cc1cncc2ccccc12)c1ccccc1 ZINC000143281237 343785034 /nfs/dbraw/zinc/78/50/34/343785034.db2.gz CQRGDZDPCZYDJP-UHFFFAOYSA-N 0 0 229.282 3.635 40 30 BHEBRN C=CCCc1cccc(NC(=O)OC(C)(C)C)n1 ZINC000148515547 518728896 /nfs/dbraw/zinc/72/88/96/518728896.db2.gz SUKAZEBTNCJCJW-UHFFFAOYSA-N 0 0 248.326 3.547 40 30 BHEBRN Cc1csc(N=NC=CCc2ccccc2)n1 ZINC000149756710 368413353 /nfs/dbraw/zinc/41/33/53/368413353.db2.gz NZPGOKWVGTVOCJ-KBEUXKDCSA-N 0 0 243.335 3.563 40 30 BHEBRN CCCCCCC[C@H](NN)c1ccccc1 ZINC000161786030 344112193 /nfs/dbraw/zinc/11/21/93/344112193.db2.gz ITYXDSHWHSSRNX-AWEZNQCLSA-N 0 0 220.360 3.552 40 30 BHEBRN CCCCCCC[C@@H](NN)c1ccccc1 ZINC000161786184 344112683 /nfs/dbraw/zinc/11/26/83/344112683.db2.gz ITYXDSHWHSSRNX-CQSZACIVSA-N 0 0 220.360 3.552 40 30 BHEBRN CCCCCCCC[C@H](NN)c1ccccc1 ZINC000161801577 534984721 /nfs/dbraw/zinc/98/47/21/534984721.db2.gz KUNOMQQZOVVFMX-HNNXBMFYSA-N 0 0 234.387 3.942 40 30 BHEBRN CCCCCCCC[C@@H](NN)c1ccccc1 ZINC000161801707 534986191 /nfs/dbraw/zinc/98/61/91/534986191.db2.gz KUNOMQQZOVVFMX-OAHLLOKOSA-N 0 0 234.387 3.942 40 30 BHEBRN C=CCc1ccc(Br)cc1Cl ZINC000167967961 384500211 /nfs/dbraw/zinc/50/02/11/384500211.db2.gz GAQFUUSEYQFJNI-UHFFFAOYSA-N 0 0 231.520 3.831 40 30 BHEBRN C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@@]21C ZINC000169384586 388585022 /nfs/dbraw/zinc/58/50/22/388585022.db2.gz UGVIZCBJCSXBCJ-BXKLLYQPSA-N 0 0 218.340 3.594 40 30 biogenic,in-vitro BHEBRN CC(C)(C)[Si](C)(C)C#C[C@H](O)c1ccccc1 ZINC000195756013 187363180 /nfs/dbraw/zinc/36/31/80/187363180.db2.gz NQSGEAWXAFOXEZ-AWEZNQCLSA-N 0 0 246.426 3.771 40 30 BHEBRN CC(C)(C)[Si](C)(C)C#C[C@@H](O)c1ccccc1 ZINC000195756016 386703621 /nfs/dbraw/zinc/70/36/21/386703621.db2.gz NQSGEAWXAFOXEZ-CQSZACIVSA-N 0 0 246.426 3.771 40 30 BHEBRN C=C(C)C/C=C(/CO)[Si](C)(CC)CC ZINC000195798038 386709015 /nfs/dbraw/zinc/70/90/15/386709015.db2.gz RVWJIUKEYIJXPX-XFXZXTDPSA-N 0 0 212.409 3.529 40 30 BHEBRN N#CCc1cc(Cl)c(Cl)cc1Cl ZINC000196864277 134794996 /nfs/dbraw/zinc/79/49/96/134794996.db2.gz CYPFPSICESWOSR-UHFFFAOYSA-N 0 0 220.486 3.713 40 30 BHEBRN CCCCCCCc1ccc([C@@H](C)NN)cc1 ZINC000199537161 520069701 /nfs/dbraw/zinc/06/97/01/520069701.db2.gz XDZPVKJDSOKCIC-CYBMUJFWSA-N 0 0 234.387 3.724 40 30 BHEBRN CCCCCCCc1ccc([C@H](C)NN)cc1 ZINC000199537176 520070454 /nfs/dbraw/zinc/07/04/54/520070454.db2.gz XDZPVKJDSOKCIC-ZDUSSCGKSA-N 0 0 234.387 3.724 40 30 BHEBRN C#Cc1cccc(OCc2ccccc2Cl)c1 ZINC000199728107 259337178 /nfs/dbraw/zinc/33/71/78/259337178.db2.gz IKLXQFDBUDMDQW-UHFFFAOYSA-N 0 0 242.705 3.900 40 30 BHEBRN C#Cc1cccc(OCc2cccc(Cl)c2)c1 ZINC000199731589 363186473 /nfs/dbraw/zinc/18/64/73/363186473.db2.gz ZODITLXJJCZNPY-UHFFFAOYSA-N 0 0 242.705 3.900 40 30 BHEBRN C#Cc1cccc(OCc2cccc(F)c2F)c1 ZINC000199731679 363186593 /nfs/dbraw/zinc/18/65/93/363186593.db2.gz JJSOFNVJAOETLO-UHFFFAOYSA-N 0 0 244.240 3.525 40 30 BHEBRN C#Cc1cccc(OCc2cc(F)cc(F)c2)c1 ZINC000199731706 363186300 /nfs/dbraw/zinc/18/63/00/363186300.db2.gz ZZPPHDFBPWVBSN-UHFFFAOYSA-N 0 0 244.240 3.525 40 30 BHEBRN C#Cc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000199733461 259337134 /nfs/dbraw/zinc/33/71/34/259337134.db2.gz BKPHEPVWBXHTKG-UHFFFAOYSA-N 0 0 242.705 3.900 40 30 BHEBRN CC(C)=CC(=O)c1c[nH]c2cc(Cl)ccc12 ZINC000199735325 347763894 /nfs/dbraw/zinc/76/38/94/347763894.db2.gz ZIAIMCIKLLPSSK-UHFFFAOYSA-N 0 0 233.698 3.970 40 30 BHEBRN C#Cc1cccc(OCc2c(F)cccc2F)c1 ZINC000199744171 363186462 /nfs/dbraw/zinc/18/64/62/363186462.db2.gz QCFHQNGDCPXAHW-UHFFFAOYSA-N 0 0 244.240 3.525 40 30 BHEBRN C#Cc1cccc(OCc2cc(F)ccc2F)c1 ZINC000199744193 259337139 /nfs/dbraw/zinc/33/71/39/259337139.db2.gz BNQQWFMTXXMIRO-UHFFFAOYSA-N 0 0 244.240 3.525 40 30 BHEBRN C#Cc1cccc(OCc2cc(C)ccc2C)c1 ZINC000199744214 259337185 /nfs/dbraw/zinc/33/71/85/259337185.db2.gz IFDZVGKCMBEBHV-UHFFFAOYSA-N 0 0 236.314 3.864 40 30 BHEBRN C#Cc1cccc(OCc2ccccc2C)c1 ZINC000199770422 259337167 /nfs/dbraw/zinc/33/71/67/259337167.db2.gz MZGVSDWFHCFBEI-UHFFFAOYSA-N 0 0 222.287 3.555 40 30 BHEBRN C#Cc1cccc(OCc2cccc(C)c2)c1 ZINC000199770469 259337140 /nfs/dbraw/zinc/33/71/40/259337140.db2.gz HGZQQGUOZDSYED-UHFFFAOYSA-N 0 0 222.287 3.555 40 30 BHEBRN C#Cc1cccc(OCc2ccc(C)cc2)c1 ZINC000199770516 533348434 /nfs/dbraw/zinc/34/84/34/533348434.db2.gz MLHBYMDDIKLGPL-UHFFFAOYSA-N 0 0 222.287 3.555 40 30 BHEBRN C#Cc1cccc(OCc2ccc(C)c(C)c2)c1 ZINC000199775015 533348942 /nfs/dbraw/zinc/34/89/42/533348942.db2.gz OKJHSAVNTACWRN-UHFFFAOYSA-N 0 0 236.314 3.864 40 30 BHEBRN C=CCCc1ncccc1NC(=O)OC(C)(C)C ZINC000199831131 534809245 /nfs/dbraw/zinc/80/92/45/534809245.db2.gz BVMRALHVBQDCBH-UHFFFAOYSA-N 0 0 248.326 3.547 40 30 BHEBRN C[Si](C)(C)C#Cc1ccc(OCC2CC2)cc1 ZINC000201786059 386772436 /nfs/dbraw/zinc/77/24/36/386772436.db2.gz FAMUBQYHKHATDH-UHFFFAOYSA-N 0 0 244.410 3.704 40 30 BHEBRN CC(C)=CC(=O)C[C@@H](C)c1ccc(O)c(C)c1 ZINC000213856788 290690500 /nfs/dbraw/zinc/69/05/00/290690500.db2.gz IBJADFSTHKILPU-LLVKDONJSA-N 0 0 232.323 3.730 40 30 biogenic,in-vitro BHEBRN N#CCCCC12CC3CC(CC(C3)C1)C2 ZINC000216491181 256634307 /nfs/dbraw/zinc/63/43/07/256634307.db2.gz OLBGBUNCSRXRAZ-UHFFFAOYSA-N 0 0 203.329 3.897 40 30 BHEBRN CNc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000216780944 386799365 /nfs/dbraw/zinc/79/93/65/386799365.db2.gz MXIREZAIPORCNZ-SECBINFHSA-N 0 0 248.395 3.812 40 30 BHEBRN CNc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000216780988 388359267 /nfs/dbraw/zinc/35/92/67/388359267.db2.gz MXIREZAIPORCNZ-VIFPVBQESA-N 0 0 248.395 3.812 40 30 BHEBRN N#Cc1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000216791717 187370892 /nfs/dbraw/zinc/37/08/92/187370892.db2.gz SZHKHEVOCHFODY-UHFFFAOYSA-N 0 0 238.221 3.506 40 30 BHEBRN Cc1ccc(C)c2sc(N=NC(C)C)nc21 ZINC000216939849 188420708 /nfs/dbraw/zinc/42/07/08/188420708.db2.gz NEICEWVQTMIOPV-UHFFFAOYSA-N 0 0 233.340 3.721 40 30 BHEBRN Cc1ccccc1Cn1ccc2ccc(C#N)cc21 ZINC000216945149 179295084 /nfs/dbraw/zinc/29/50/84/179295084.db2.gz UGOJEAJSFPBZOM-UHFFFAOYSA-N 0 0 246.313 3.870 40 30 BHEBRN Cc1cccc(Cn2ccc3ccc(C#N)cc32)c1 ZINC000216945233 179109618 /nfs/dbraw/zinc/10/96/18/179109618.db2.gz RBUPZBCSOLNZRV-UHFFFAOYSA-N 0 0 246.313 3.870 40 30 BHEBRN Cc1ccc(Cn2ccc3ccc(C#N)cc32)cc1 ZINC000216945334 388361320 /nfs/dbraw/zinc/36/13/20/388361320.db2.gz MIUVNBZZLVBBTR-UHFFFAOYSA-N 0 0 246.313 3.870 40 30 BHEBRN Cc1ccccc1Cn1ccc2cc(C#N)ccc21 ZINC000216945665 179295191 /nfs/dbraw/zinc/29/51/91/179295191.db2.gz NYZWOQLSSDBBNI-UHFFFAOYSA-N 0 0 246.313 3.870 40 30 BHEBRN Cc1cccc(Cn2ccc3cc(C#N)ccc32)c1 ZINC000216945741 179108995 /nfs/dbraw/zinc/10/89/95/179108995.db2.gz XNPXUASWHLPXSC-UHFFFAOYSA-N 0 0 246.313 3.870 40 30 BHEBRN C=C1[C@@H]2CO[C@@H](CC(C)C)[C@H]1[C@@H]1[C@H](C2)C1(C)C ZINC000217367561 387795218 /nfs/dbraw/zinc/79/52/18/387795218.db2.gz RDIORAKXEXLFKD-YTFOTSKYSA-N 0 0 234.383 3.896 40 30 BHEBRN C=C1[C@@H]2CO[C@H](CC(C)C)[C@H]1[C@@H]1[C@H](C2)C1(C)C ZINC000217367626 387795363 /nfs/dbraw/zinc/79/53/63/387795363.db2.gz RDIORAKXEXLFKD-RMEBNNNOSA-N 0 0 234.383 3.896 40 30 BHEBRN Cc1cc(OCC#N)c(Cl)c(C)c1Cl ZINC000217374142 178208549 /nfs/dbraw/zinc/20/85/49/178208549.db2.gz DIHUEFBGXOTXPL-UHFFFAOYSA-N 0 0 230.094 3.513 40 30 BHEBRN CC1CC(C#N)(COCC2CCCCC2)C1 ZINC000218782842 168138791 /nfs/dbraw/zinc/13/87/91/168138791.db2.gz AYQVFAVJKMFYHB-UHFFFAOYSA-N 0 0 221.344 3.523 40 30 BHEBRN CCN1c2ccc(/C=N\O)cc2[C@@H](C)CC1(C)C ZINC000223530067 386086507 /nfs/dbraw/zinc/08/65/07/386086507.db2.gz DTLIHYPKLUXTHM-OKHBPPCESA-N 0 0 246.354 3.607 40 30 BHEBRN CCN1c2ccc(/C=N/O)cc2[C@@H](C)CC1(C)C ZINC000223530128 386088084 /nfs/dbraw/zinc/08/80/84/386088084.db2.gz DTLIHYPKLUXTHM-YAFRSCOQSA-N 0 0 246.354 3.607 40 30 BHEBRN Cc1cc(C#N)c(C)n1[C@@H](C)c1ccccc1 ZINC000223699417 387107910 /nfs/dbraw/zinc/10/79/10/387107910.db2.gz LBYFMJGUFGJSHL-LBPRGKRZSA-N 0 0 224.307 3.586 40 30 BHEBRN Cc1cc(C#N)c(C)n1[C@H](C)c1ccccc1 ZINC000223699475 387106888 /nfs/dbraw/zinc/10/68/88/387106888.db2.gz LBYFMJGUFGJSHL-GFCCVEGCSA-N 0 0 224.307 3.586 40 30 BHEBRN Cc1cc(C#N)c(C)n1-c1ccc(Cl)c(C)c1 ZINC000223702176 387121387 /nfs/dbraw/zinc/12/13/87/387121387.db2.gz RHMMKKIGALSWOL-UHFFFAOYSA-N 0 0 244.725 3.928 40 30 BHEBRN Cc1cc(C#N)c(C)n1-c1ccc(C)cc1Cl ZINC000223702735 178345221 /nfs/dbraw/zinc/34/52/21/178345221.db2.gz NJQYYHORLHAYLA-UHFFFAOYSA-N 0 0 244.725 3.928 40 30 BHEBRN Cc1cc(C#N)c(C)n1-c1ccc(Cl)cc1F ZINC000223707038 386093609 /nfs/dbraw/zinc/09/36/09/386093609.db2.gz NYIFQKWEWREWMH-UHFFFAOYSA-N 0 0 248.688 3.758 40 30 BHEBRN Cc1cc(C#N)c(C)n1-c1ccc(F)cc1Cl ZINC000223707342 387119758 /nfs/dbraw/zinc/11/97/58/387119758.db2.gz FZJIERVSZKYVKY-UHFFFAOYSA-N 0 0 248.688 3.758 40 30 BHEBRN CCc1cccc(C)c1-n1c(C)cc(C#N)c1C ZINC000223708585 386094684 /nfs/dbraw/zinc/09/46/84/386094684.db2.gz WGCIVCAEGVWSCU-UHFFFAOYSA-N 0 0 238.334 3.837 40 30 BHEBRN N#Cc1cccn1-c1ccc(Cl)cc1Cl ZINC000223727694 181150740 /nfs/dbraw/zinc/15/07/40/181150740.db2.gz MYWITMUGXKRPHT-UHFFFAOYSA-N 0 0 237.089 3.656 40 30 BHEBRN N#Cc1cccn1-c1cc(Cl)ccc1Cl ZINC000223728011 181151226 /nfs/dbraw/zinc/15/12/26/181151226.db2.gz LUJBJAVZIPUMOM-UHFFFAOYSA-N 0 0 237.089 3.656 40 30 BHEBRN N#Cc1cccn1-c1ccc(Cl)c(Cl)c1 ZINC000223728372 181151199 /nfs/dbraw/zinc/15/11/99/181151199.db2.gz YLABZCRSHXPHHZ-UHFFFAOYSA-N 0 0 237.089 3.656 40 30 BHEBRN N#Cc1cccn1-c1cccc2ccccc21 ZINC000223742838 181151396 /nfs/dbraw/zinc/15/13/96/181151396.db2.gz RSFMENDCHMDLCB-UHFFFAOYSA-N 0 0 218.259 3.502 40 30 BHEBRN N#Cc1cccn1-c1ccc2ccccc2c1 ZINC000223743154 181150742 /nfs/dbraw/zinc/15/07/42/181150742.db2.gz QKQXKGDSBZNTNM-UHFFFAOYSA-N 0 0 218.259 3.502 40 30 BHEBRN CCN1c2ccc(C#N)cc2[C@@H](C)CC1(C)C ZINC000223774741 387262562 /nfs/dbraw/zinc/26/25/62/387262562.db2.gz FGZDXPVCZPNBPH-NSHDSACASA-N 0 0 228.339 3.670 40 30 BHEBRN Cc1cc2c(cc1C#N)[C@@H](C)CC(C)(C)N2C ZINC000223775009 387261470 /nfs/dbraw/zinc/26/14/70/387261470.db2.gz XDRGLHDWTLXCPQ-NSHDSACASA-N 0 0 228.339 3.589 40 30 BHEBRN Cc1cc2c(cc1C#N)[C@H](C)CC(C)(C)N2C ZINC000223775058 387261440 /nfs/dbraw/zinc/26/14/40/387261440.db2.gz XDRGLHDWTLXCPQ-LLVKDONJSA-N 0 0 228.339 3.589 40 30 BHEBRN CCN1c2cc(C)c(C#N)cc2[C@@H](C)CC1(C)C ZINC000223775122 387263270 /nfs/dbraw/zinc/26/32/70/387263270.db2.gz IZUPCFKKXMBUAR-LBPRGKRZSA-N 0 0 242.366 3.979 40 30 BHEBRN C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C#N)cc21 ZINC000223775526 387262453 /nfs/dbraw/zinc/26/24/53/387262453.db2.gz DMHZVHYQXHUKAQ-SECBINFHSA-N 0 0 248.757 3.934 40 30 BHEBRN C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C#N)cc21 ZINC000223775581 132454022 /nfs/dbraw/zinc/45/40/22/132454022.db2.gz DMHZVHYQXHUKAQ-VIFPVBQESA-N 0 0 248.757 3.934 40 30 BHEBRN CCN1c2cc(F)c(C#N)cc2[C@@H](C)CC1(C)C ZINC000223776148 386100359 /nfs/dbraw/zinc/10/03/59/386100359.db2.gz SDQIUMBXMSRHRL-JTQLQIEISA-N 0 0 246.329 3.809 40 30 BHEBRN CCN1c2ccc(C#N)cc2C(C)=CC1(C)C ZINC000223791341 132454192 /nfs/dbraw/zinc/45/41/92/132454192.db2.gz APBCFAZVGVHFTR-UHFFFAOYSA-N 0 0 226.323 3.580 40 30 BHEBRN CCCN1c2ccc(C#N)cc2C(C)=CC1(C)C ZINC000223791429 398001944 /nfs/dbraw/zinc/00/19/44/398001944.db2.gz IXQPEKXUDSLFSV-UHFFFAOYSA-N 0 0 240.350 3.970 40 30 BHEBRN CC1=CC(C)(C)N(C(C)C)c2ccc(C#N)cc21 ZINC000223791508 132454018 /nfs/dbraw/zinc/45/40/18/132454018.db2.gz FOKQQTGCQIYMGA-UHFFFAOYSA-N 0 0 240.350 3.969 40 30 BHEBRN CCN1c2cc(C)c(C#N)cc2C(C)=CC1(C)C ZINC000223791746 398002421 /nfs/dbraw/zinc/00/24/21/398002421.db2.gz WWMGRFQIODKZBK-UHFFFAOYSA-N 0 0 240.350 3.889 40 30 BHEBRN CC1=CC(C)(C)N(C)c2cc(Cl)c(C#N)cc21 ZINC000223792073 398001959 /nfs/dbraw/zinc/00/19/59/398001959.db2.gz NFPATMOBGDNHGM-UHFFFAOYSA-N 0 0 246.741 3.843 40 30 BHEBRN CCN1c2cc(F)c(C#N)cc2C(C)=CC1(C)C ZINC000223792568 398001986 /nfs/dbraw/zinc/00/19/86/398001986.db2.gz LHKMBSZIHMXNGO-UHFFFAOYSA-N 0 0 244.313 3.719 40 30 BHEBRN CCCCOc1c(Cl)cc(F)cc1C#N ZINC000225285260 369621111 /nfs/dbraw/zinc/62/11/11/369621111.db2.gz ZUMKPZXHFKTZDB-UHFFFAOYSA-N 0 0 227.666 3.530 40 30 BHEBRN CCCCOc1c(C)cc(Cl)cc1C#N ZINC000225286769 369621262 /nfs/dbraw/zinc/62/12/62/369621262.db2.gz YRQXSCJIWDQPCQ-UHFFFAOYSA-N 0 0 223.703 3.699 40 30 BHEBRN Cc1cc(Cl)cc(C#N)c1OCC(C)C ZINC000225286798 178063937 /nfs/dbraw/zinc/06/39/37/178063937.db2.gz IOJSHPJZIWSTSB-UHFFFAOYSA-N 0 0 223.703 3.555 40 30 BHEBRN CCOc1c(Cl)cc(C(C)(C)C)cc1C#N ZINC000225292017 170514413 /nfs/dbraw/zinc/51/44/13/170514413.db2.gz RRKIALHHNRSTCO-UHFFFAOYSA-N 0 0 237.730 3.908 40 30 BHEBRN C#CCOc1c(Cl)cc(C(C)(C)C)cc1C#N ZINC000225292301 188329687 /nfs/dbraw/zinc/32/96/87/188329687.db2.gz WVLRFHGFIRCHSP-UHFFFAOYSA-N 0 0 247.725 3.521 40 30 BHEBRN CCn1c2ccc(Cl)cc2nc1CCCC#N ZINC000225294071 172143941 /nfs/dbraw/zinc/14/39/41/172143941.db2.gz YNFMNTPRYUTCTE-UHFFFAOYSA-N 0 0 247.729 3.556 40 30 BHEBRN CCCCn1c(CC#N)nc2cccc(Cl)c21 ZINC000225296224 169033324 /nfs/dbraw/zinc/03/33/24/169033324.db2.gz HMLUFSZZJIDSJS-UHFFFAOYSA-N 0 0 247.729 3.556 40 30 BHEBRN CC(C)Cn1c2ccccc2nc1CCCC#N ZINC000225297496 188180378 /nfs/dbraw/zinc/18/03/78/188180378.db2.gz CZFGSQYTJNVSCE-UHFFFAOYSA-N 0 0 241.338 3.539 40 30 BHEBRN CCCCCCCNc1cc(Cl)nc(C)n1 ZINC000225789692 343792857 /nfs/dbraw/zinc/79/28/57/343792857.db2.gz NDPSOICHFVJTRI-UHFFFAOYSA-N 0 0 241.766 3.821 40 30 BHEBRN CC[C@@H](C)n1c(C#N)cc(N)c1CCC(C)C ZINC000225852526 388847807 /nfs/dbraw/zinc/84/78/07/388847807.db2.gz KPDBTRXWFOCCFM-LLVKDONJSA-N 0 0 233.359 3.502 40 30 BHEBRN CC[C@H](C)n1c(C#N)cc(N)c1CCC(C)C ZINC000225852549 171416528 /nfs/dbraw/zinc/41/65/28/171416528.db2.gz KPDBTRXWFOCCFM-NSHDSACASA-N 0 0 233.359 3.502 40 30 BHEBRN CCCCCc1c(N)cc(C#N)n1[C@@H](C)CC ZINC000225852573 168748962 /nfs/dbraw/zinc/74/89/62/168748962.db2.gz STTNEQNUDMMZLE-NSHDSACASA-N 0 0 233.359 3.646 40 30 BHEBRN CCCCCc1c(N)cc(C#N)n1[C@H](C)CC ZINC000225852588 168749230 /nfs/dbraw/zinc/74/92/30/168749230.db2.gz STTNEQNUDMMZLE-LLVKDONJSA-N 0 0 233.359 3.646 40 30 BHEBRN CCCCCn1c(C#N)cc(N)c1CCC(C)C ZINC000225852883 388847952 /nfs/dbraw/zinc/84/79/52/388847952.db2.gz ZYZDNKFIUTZVAY-UHFFFAOYSA-N 0 0 247.386 3.721 40 30 BHEBRN CCCCCc1c(N)cc(C#N)n1CCCCC ZINC000225852905 388847442 /nfs/dbraw/zinc/84/74/42/388847442.db2.gz IBNOJPDPWRGDBO-UHFFFAOYSA-N 0 0 247.386 3.865 40 30 BHEBRN CC(C)CCc1c(N)cc(C#N)n1C1CCCC1 ZINC000225853119 371583041 /nfs/dbraw/zinc/58/30/41/371583041.db2.gz QZSOPFCVQJYVPG-UHFFFAOYSA-N 0 0 245.370 3.646 40 30 BHEBRN CCCCCc1c(N)cc(C#N)n1C1CCCC1 ZINC000225853144 388847474 /nfs/dbraw/zinc/84/74/74/388847474.db2.gz OBVDCIMDNYZTBC-UHFFFAOYSA-N 0 0 245.370 3.790 40 30 BHEBRN C=CCC(C)(C)C(=O)Nc1ccc(OCC)cc1 ZINC000225941674 188330226 /nfs/dbraw/zinc/33/02/26/188330226.db2.gz ZAOYZKPCOHZXFT-UHFFFAOYSA-N 0 0 247.338 3.626 40 30 BHEBRN C=CCC(C)(C)C(=O)Nc1ccc(OC)cc1C ZINC000225942129 384904399 /nfs/dbraw/zinc/90/43/99/384904399.db2.gz BPWRPCBJLMESIG-UHFFFAOYSA-N 0 0 247.338 3.544 40 30 BHEBRN CCc1ccc(C#N)n1Cc1ccc(Cl)cc1 ZINC000226022549 188010348 /nfs/dbraw/zinc/01/03/48/188010348.db2.gz TVPWSKCKTSWCIJ-UHFFFAOYSA-N 0 0 244.725 3.624 40 30 BHEBRN CC[C@@H](C)n1c(C#N)ccc1CC(C)C ZINC000226022900 388345357 /nfs/dbraw/zinc/34/53/57/388345357.db2.gz BOAIBWPZPVIILV-LLVKDONJSA-N 0 0 204.317 3.529 40 30 BHEBRN CC[C@H](C)n1c(C#N)ccc1CC(C)C ZINC000226022908 388345252 /nfs/dbraw/zinc/34/52/52/388345252.db2.gz BOAIBWPZPVIILV-NSHDSACASA-N 0 0 204.317 3.529 40 30 BHEBRN CC(C)Cc1ccc(C#N)n1Cc1ccccc1 ZINC000226023285 388345626 /nfs/dbraw/zinc/34/56/26/388345626.db2.gz ASVAAVGNFCDUGZ-UHFFFAOYSA-N 0 0 238.334 3.607 40 30 BHEBRN CCn1c(C#N)ccc1CC1CCCCC1 ZINC000226023616 172133861 /nfs/dbraw/zinc/13/38/61/172133861.db2.gz MLZGLSUFBBYCKY-UHFFFAOYSA-N 0 0 216.328 3.502 40 30 BHEBRN CCCn1c(C#N)ccc1CC1CCCCC1 ZINC000226023702 388345636 /nfs/dbraw/zinc/34/56/36/388345636.db2.gz BSHFROFMUGIUCG-UHFFFAOYSA-N 0 0 230.355 3.893 40 30 BHEBRN C=CCn1c(C=O)ccc1CC1CCCCC1 ZINC000226024124 384928040 /nfs/dbraw/zinc/92/80/40/384928040.db2.gz RMQQYFGSHDQAKI-UHFFFAOYSA-N 0 0 231.339 3.609 40 30 BHEBRN C=CCn1c(C#N)ccc1CC1CCCCC1 ZINC000226024156 187637748 /nfs/dbraw/zinc/63/77/48/187637748.db2.gz XYYNIFMFDFRQLW-UHFFFAOYSA-N 0 0 228.339 3.669 40 30 BHEBRN CC(C)CCc1ccc(C#N)n1CC(C)C ZINC000226024736 350890950 /nfs/dbraw/zinc/89/09/50/350890950.db2.gz KGZRCRIPXIXMPK-UHFFFAOYSA-N 0 0 218.344 3.604 40 30 BHEBRN CC[C@@H](C)n1c(C#N)ccc1CCC(C)C ZINC000226024837 385616205 /nfs/dbraw/zinc/61/62/05/385616205.db2.gz VGJPTCZPQDESBV-GFCCVEGCSA-N 0 0 218.344 3.919 40 30 BHEBRN CC[C@H](C)n1c(C#N)ccc1CCC(C)C ZINC000226024849 385616898 /nfs/dbraw/zinc/61/68/98/385616898.db2.gz VGJPTCZPQDESBV-LBPRGKRZSA-N 0 0 218.344 3.919 40 30 BHEBRN CCCCn1c(C#N)ccc1CCC(C)C ZINC000226024957 169031992 /nfs/dbraw/zinc/03/19/92/169031992.db2.gz RMYVPMSJIXVLKS-UHFFFAOYSA-N 0 0 218.344 3.748 40 30 BHEBRN CC(C)CCc1ccc(C#N)n1C(C)C ZINC000226025032 166916102 /nfs/dbraw/zinc/91/61/02/166916102.db2.gz RGQKZVRFSYXMMM-UHFFFAOYSA-N 0 0 204.317 3.529 40 30 BHEBRN CCCCc1ccc(C#N)n1[C@@H](C)CC ZINC000226026665 169019521 /nfs/dbraw/zinc/01/95/21/169019521.db2.gz BQHGPFDMPOWNIN-NSHDSACASA-N 0 0 204.317 3.673 40 30 BHEBRN CCCCc1ccc(C#N)n1[C@H](C)CC ZINC000226026676 169019879 /nfs/dbraw/zinc/01/98/79/169019879.db2.gz BQHGPFDMPOWNIN-LLVKDONJSA-N 0 0 204.317 3.673 40 30 BHEBRN CCCCc1ccc(C#N)n1CCCC ZINC000226026778 169019367 /nfs/dbraw/zinc/01/93/67/169019367.db2.gz WTTVVYWVXDXGMV-UHFFFAOYSA-N 0 0 204.317 3.502 40 30 BHEBRN CCCCc1ccc(C#N)n1Cc1ccccc1 ZINC000226026982 169019590 /nfs/dbraw/zinc/01/95/90/169019590.db2.gz GFSJZTGEUBQYEF-UHFFFAOYSA-N 0 0 238.334 3.751 40 30 BHEBRN CC(C)Cn1c(C#N)ccc1Cc1ccccc1 ZINC000226027509 188357470 /nfs/dbraw/zinc/35/74/70/188357470.db2.gz SGGMUUNQYCCXGC-UHFFFAOYSA-N 0 0 238.334 3.607 40 30 BHEBRN CC[C@@H](C)n1c(C#N)ccc1Cc1ccccc1 ZINC000226027599 385618867 /nfs/dbraw/zinc/61/88/67/385618867.db2.gz QGPACYACNBSJFI-CYBMUJFWSA-N 0 0 238.334 3.922 40 30 BHEBRN CC[C@H](C)n1c(C#N)ccc1Cc1ccccc1 ZINC000226027612 385619637 /nfs/dbraw/zinc/61/96/37/385619637.db2.gz QGPACYACNBSJFI-ZDUSSCGKSA-N 0 0 238.334 3.922 40 30 BHEBRN CCCCn1c(C#N)ccc1Cc1ccccc1 ZINC000226027704 169032126 /nfs/dbraw/zinc/03/21/26/169032126.db2.gz KABNJNDWKIAIFX-UHFFFAOYSA-N 0 0 238.334 3.751 40 30 BHEBRN CC(C)n1c(C#N)ccc1Cc1ccccc1 ZINC000226027774 385619526 /nfs/dbraw/zinc/61/95/26/385619526.db2.gz GJBGBOZFJFXXDU-UHFFFAOYSA-N 0 0 224.307 3.531 40 30 BHEBRN CCCn1c(C#N)ccc1CCc1ccccc1 ZINC000226028309 388345075 /nfs/dbraw/zinc/34/50/75/388345075.db2.gz WYBILSLRRVAFEL-UHFFFAOYSA-N 0 0 238.334 3.555 40 30 BHEBRN CC(C)n1c(C#N)ccc1CCc1ccccc1 ZINC000226028689 388345307 /nfs/dbraw/zinc/34/53/07/388345307.db2.gz HSJPWRDABYMFPR-UHFFFAOYSA-N 0 0 238.334 3.726 40 30 BHEBRN CCCn1c(C#N)ccc1Cc1ccc(C)cc1 ZINC000226029332 388345579 /nfs/dbraw/zinc/34/55/79/388345579.db2.gz RNJBBWSZHZXHLX-UHFFFAOYSA-N 0 0 238.334 3.669 40 30 BHEBRN Cc1ccc(Cc2ccc(C#N)n2C(C)C)cc1 ZINC000226029712 178654297 /nfs/dbraw/zinc/65/42/97/178654297.db2.gz CUOHRLLAEWOKOT-UHFFFAOYSA-N 0 0 238.334 3.840 40 30 BHEBRN CC[C@@H](C)n1c(C#N)ccc1Cc1ccco1 ZINC000226031402 398192263 /nfs/dbraw/zinc/19/22/63/398192263.db2.gz JTZOHCQDLYBVIX-LLVKDONJSA-N 0 0 228.295 3.515 40 30 BHEBRN CC[C@H](C)n1c(C#N)ccc1Cc1ccco1 ZINC000226031407 398192307 /nfs/dbraw/zinc/19/23/07/398192307.db2.gz JTZOHCQDLYBVIX-NSHDSACASA-N 0 0 228.295 3.515 40 30 BHEBRN Cc1ccc2[nH]c3ccc(C#N)cc3c2c1 ZINC000238493495 387867639 /nfs/dbraw/zinc/86/76/39/387867639.db2.gz PLRXIADOLXRWGL-UHFFFAOYSA-N 0 0 206.248 3.501 40 30 BHEBRN CCN1c2ccc(C=NO)cc2[C@H](C)CC1(C)C ZINC000250220797 388785547 /nfs/dbraw/zinc/78/55/47/388785547.db2.gz DTLIHYPKLUXTHM-LLVKDONJSA-N 0 0 246.354 3.607 40 30 BHEBRN CCN1c2ccc(C=NO)cc2[C@@H](C)CC1(C)C ZINC000250220801 259639447 /nfs/dbraw/zinc/63/94/47/259639447.db2.gz DTLIHYPKLUXTHM-NSHDSACASA-N 0 0 246.354 3.607 40 30 BHEBRN CCN1c2ccc(C=NO)cc2C(C)=CC1(C)C ZINC000250358974 388789056 /nfs/dbraw/zinc/78/90/56/388789056.db2.gz SULFSRWJJRKUPN-UHFFFAOYSA-N 0 0 244.338 3.517 40 30 BHEBRN Cc1cc2c(cc1C=NO)[C@H](C)CC(C)(C)N2C ZINC000250906929 388741275 /nfs/dbraw/zinc/74/12/75/388741275.db2.gz ADCHTGNFEANPTA-LLVKDONJSA-N 0 0 246.354 3.525 40 30 BHEBRN Cc1cc2c(cc1C=NO)[C@@H](C)CC(C)(C)N2C ZINC000250906930 325670904 /nfs/dbraw/zinc/67/09/04/325670904.db2.gz ADCHTGNFEANPTA-NSHDSACASA-N 0 0 246.354 3.525 40 30 BHEBRN ON=Cc1c2ccccc2cc2ccccc21 ZINC000254571834 527643281 /nfs/dbraw/zinc/64/32/81/527643281.db2.gz HLGMTCSSRBPNOQ-UHFFFAOYSA-N 0 0 221.259 3.801 40 30 BHEBRN CCC(Cc1ccccc1)N=Nc1ccncc1 ZINC000254618262 521649969 /nfs/dbraw/zinc/64/99/69/521649969.db2.gz JZQIXQNHHIFOIM-UHFFFAOYSA-N 0 0 239.322 3.502 40 30 BHEBRN N#CC1(N=NC2(C#N)CCCCC2)CCCCC1 ZINC000254632451 526434077 /nfs/dbraw/zinc/43/40/77/526434077.db2.gz KYIKRXIYLAGAKQ-UHFFFAOYSA-N 0 0 244.342 3.892 40 30 BHEBRN CSc1scc2c1C(=NO)CC(C)(C)C2 ZINC000254741873 526235314 /nfs/dbraw/zinc/23/53/14/526235314.db2.gz MSRIAXHKDICKTA-UHFFFAOYSA-N 0 0 241.381 3.621 40 30 BHEBRN N#Cc1c(Cl)ncc(Cl)c1-c1ccccc1 ZINC000256049512 370633402 /nfs/dbraw/zinc/63/34/02/370633402.db2.gz AGUHJHBTRKNNGF-UHFFFAOYSA-N 0 0 249.100 3.927 40 30 BHEBRN Cc1nc(-c2cccc(Cl)c2)ccc1C#N ZINC000256050362 344145450 /nfs/dbraw/zinc/14/54/50/344145450.db2.gz DTBVOCGTVFVHTO-UHFFFAOYSA-N 0 0 228.682 3.582 40 30 BHEBRN CC(C)c1nc(Cl)c(C#N)c(C(C)C)c1F ZINC000256054538 370637751 /nfs/dbraw/zinc/63/77/51/370637751.db2.gz WSTXDWSUOGDANG-UHFFFAOYSA-N 0 0 240.709 3.993 40 30 BHEBRN Cc1nc(-c2ccccc2Cl)ccc1C#N ZINC000256055202 370639104 /nfs/dbraw/zinc/63/91/04/370639104.db2.gz ZRKNYAIRWRUTRA-UHFFFAOYSA-N 0 0 228.682 3.582 40 30 BHEBRN O=C(N=Cc1ccc(F)cc1)OC1CCCCC1 ZINC000256080901 527448563 /nfs/dbraw/zinc/44/85/63/527448563.db2.gz IZMKIOAGSXZAMD-UHFFFAOYSA-N 0 0 249.285 3.714 40 30 BHEBRN COc1cccc(C=Nc2ccc(F)cc2)c1 ZINC000256081046 525864454 /nfs/dbraw/zinc/86/44/54/525864454.db2.gz LTYSYYBPLPAZGI-UHFFFAOYSA-N 0 0 229.254 3.585 40 30 BHEBRN C=C1C=C[C@@H](C(C)C)CCC(=C)[C@@H](O)CC1 ZINC000256351916 633143396 /nfs/dbraw/zinc/14/33/96/633143396.db2.gz OSSWBZXPRYZGRO-CABCVRRESA-N 0 0 220.356 3.862 40 30 biogenic,in-vitro BHEBRN C=C1C=C[C@H](C(C)C)CCC(=C)[C@@H](O)CC1 ZINC000256351918 633143868 /nfs/dbraw/zinc/14/38/68/633143868.db2.gz OSSWBZXPRYZGRO-GJZGRUSLSA-N 0 0 220.356 3.862 40 30 biogenic,in-vitro BHEBRN C=C1C=C[C@@H](C(C)C)CCC(=C)[C@H](O)CC1 ZINC000256351920 633143934 /nfs/dbraw/zinc/14/39/34/633143934.db2.gz OSSWBZXPRYZGRO-HUUCEWRRSA-N 0 0 220.356 3.862 40 30 biogenic,in-vitro BHEBRN C=C1C=C[C@H](C(C)C)CCC(=C)[C@H](O)CC1 ZINC000256351921 633143126 /nfs/dbraw/zinc/14/31/26/633143126.db2.gz OSSWBZXPRYZGRO-LSDHHAIUSA-N 0 0 220.356 3.862 40 30 biogenic,in-vitro BHEBRN CC(C)(C#N)Cc1ccc2ccccc2c1 ZINC000259145279 342865455 /nfs/dbraw/zinc/86/54/55/342865455.db2.gz NODQFMZLEKDPFH-UHFFFAOYSA-N 0 0 209.292 3.932 40 30 BHEBRN N#Cc1cnccc1Oc1cccc2ccccc21 ZINC000260334082 538843094 /nfs/dbraw/zinc/84/30/94/538843094.db2.gz XLJYYTNFJMARQW-UHFFFAOYSA-N 0 0 246.269 3.899 40 30 BHEBRN CCN1c2ccc(C#N)cc2[C@H](C)CC1(C)C ZINC000260716749 323118983 /nfs/dbraw/zinc/11/89/83/323118983.db2.gz FGZDXPVCZPNBPH-LLVKDONJSA-N 0 0 228.339 3.670 40 30 BHEBRN CCN1c2cc(C)c(C#N)cc2[C@H](C)CC1(C)C ZINC000260719569 323119245 /nfs/dbraw/zinc/11/92/45/323119245.db2.gz IZUPCFKKXMBUAR-GFCCVEGCSA-N 0 0 242.366 3.979 40 30 BHEBRN CCN1c2cc(F)c(C#N)cc2[C@H](C)CC1(C)C ZINC000260722754 323119353 /nfs/dbraw/zinc/11/93/53/323119353.db2.gz SDQIUMBXMSRHRL-SNVBAGLBSA-N 0 0 246.329 3.809 40 30 BHEBRN CCc1cc(Br)c(Cl)c(C#N)c1 ZINC000263620154 536095413 /nfs/dbraw/zinc/09/54/13/536095413.db2.gz APMOOHFEKKEXHV-UHFFFAOYSA-N 0 0 244.519 3.537 40 30 BHEBRN CC(C)(C=O)Cc1cccc2ccccc21 ZINC000317589980 343794178 /nfs/dbraw/zinc/79/41/78/343794178.db2.gz QQKYUTIXJUUNMS-UHFFFAOYSA-N 0 0 212.292 3.607 40 30 BHEBRN CCN1C=CC=C/C1=C\C=Nc1ccccc1 ZINC000334157146 521543310 /nfs/dbraw/zinc/54/33/10/521543310.db2.gz AZHZSFDQHQKYTG-XTZWMPCRSA-N 0 0 224.307 3.678 40 30 BHEBRN N#Cc1cnccc1Oc1ccc2ccccc2c1 ZINC000399438223 356699706 /nfs/dbraw/zinc/69/97/06/356699706.db2.gz LAYYNAUHYUMSEF-UHFFFAOYSA-N 0 0 246.269 3.899 40 30 BHEBRN N#Cc1cnccc1Nc1ccc2c(c1)CCCC2 ZINC000404488510 538955721 /nfs/dbraw/zinc/95/57/21/538955721.db2.gz OMDYIXINTBXHAW-UHFFFAOYSA-N 0 0 249.317 3.576 40 30 BHEBRN CC(=CC(=O)c1cccs1)Nc1ccccc1 ZINC000408564379 384005847 /nfs/dbraw/zinc/00/58/47/384005847.db2.gz ZSJGMRAHPPPHMZ-KHPPLWFESA-N 0 0 243.331 3.947 40 30 BHEBRN CCCC(O)=CC(=O)c1ccc(Cl)cc1 ZINC000408734044 384206201 /nfs/dbraw/zinc/20/62/01/384206201.db2.gz FXAXURYSODOJBK-WQLSENKSSA-N 0 0 224.687 3.608 40 30 BHEBRN Cc1cc(/C=N/c2ccc(F)cc2F)c(C)n1C ZINC000408771297 385268943 /nfs/dbraw/zinc/26/89/43/385268943.db2.gz FKQZDUNEPNEYID-CAOOACKPSA-N 0 0 248.276 3.671 40 30 BHEBRN Cc1cc(/C=N\c2cccc(C)c2)c(C)n1C ZINC000408771483 385270095 /nfs/dbraw/zinc/27/00/95/385270095.db2.gz IHTLZISKTFKWLY-YBEGLDIGSA-N 0 0 226.323 3.701 40 30 BHEBRN Cc1cc(/C=N/c2ccc(F)cc2)c(C)n1C ZINC000408777272 134814370 /nfs/dbraw/zinc/81/43/70/134814370.db2.gz XRSBNQHPNRFZLS-CXUHLZMHSA-N 0 0 230.286 3.532 40 30 BHEBRN Cc1cc(/C=N\c2ccccc2C)c(C)n1C ZINC000408782379 385291776 /nfs/dbraw/zinc/29/17/76/385291776.db2.gz HLVDCQJYDHJWRL-YBEGLDIGSA-N 0 0 226.323 3.701 40 30 BHEBRN Cc1cc(/C=N/c2ccc(F)c(C)c2)c(C)n1C ZINC000408784499 385293227 /nfs/dbraw/zinc/29/32/27/385293227.db2.gz UBRUBPULMMJIGL-RQZCQDPDSA-N 0 0 244.313 3.840 40 30 BHEBRN Cc1cc(/C=N/c2ccc(C)cc2)c(C)n1C ZINC000408784837 385293880 /nfs/dbraw/zinc/29/38/80/385293880.db2.gz VSGLGQDXOZYAIP-MHWRWJLKSA-N 0 0 226.323 3.701 40 30 BHEBRN Cc1cc(/C=N\c2ccccc2F)c(C)n1C ZINC000408785084 385293485 /nfs/dbraw/zinc/29/34/85/385293485.db2.gz XXTKDWLNLLYHJB-SXGWCWSVSA-N 0 0 230.286 3.532 40 30 BHEBRN CCc1ccccc1/N=C/c1cc(C)n(C)c1C ZINC000408785603 385293609 /nfs/dbraw/zinc/29/36/09/385293609.db2.gz AARLVEISMJJJMB-GZTJUZNOSA-N 0 0 240.350 3.955 40 30 BHEBRN Cc1cc(/C=N/c2cccc(F)c2)c(C)n1C ZINC000408790886 134814930 /nfs/dbraw/zinc/81/49/30/134814930.db2.gz UGAUZDZMKBYYBL-CXUHLZMHSA-N 0 0 230.286 3.532 40 30 BHEBRN Cc1c(/C=N\c2cccnc2)c2ccccc2n1C ZINC000408850041 385344714 /nfs/dbraw/zinc/34/47/14/385344714.db2.gz DKBMNHJHVWZBQV-WQRHYEAKSA-N 0 0 249.317 3.632 40 30 BHEBRN Cc1c(/C=N\c2ccco2)c2ccccc2n1C ZINC000408854623 134815995 /nfs/dbraw/zinc/81/59/95/134815995.db2.gz JJBKCWHZWNQLOL-YBEGLDIGSA-N 0 0 238.290 3.830 40 30 BHEBRN Cc1oc(/N=C/c2cccs2)c(C#N)c1C ZINC000408918289 346346807 /nfs/dbraw/zinc/34/68/07/346346807.db2.gz INADHISESZWQDP-VGOFMYFVSA-N 0 0 230.292 3.580 40 30 BHEBRN CCn1cccc1/C=N/c1ccc2ncccc2c1 ZINC000408931698 346347328 /nfs/dbraw/zinc/34/73/28/346347328.db2.gz PCYDIJOETICLTA-LDADJPATSA-N 0 0 249.317 3.807 40 30 BHEBRN CCn1cccc1/C=N/c1ccc(F)c(C)c1 ZINC000408932696 136731154 /nfs/dbraw/zinc/73/11/54/136731154.db2.gz YQYHBZPFHHVORI-MHWRWJLKSA-N 0 0 230.286 3.706 40 30 BHEBRN CCn1cccc1/C=N/c1cccc(Cl)c1 ZINC000408934763 346348623 /nfs/dbraw/zinc/34/86/23/346348623.db2.gz MKKIBOGSTPXWIG-XNTDXEJSSA-N 0 0 232.714 3.912 40 30 BHEBRN Oc1cccc(/N=C\c2ccc(Cl)s2)c1 ZINC000408964045 385411653 /nfs/dbraw/zinc/41/16/53/385411653.db2.gz BICYVXCRLSFGOF-QPEQYQDCSA-N 0 0 237.711 3.858 40 30 BHEBRN Oc1ccc(/N=C/c2ccc(Cl)s2)cc1 ZINC000408965146 385412793 /nfs/dbraw/zinc/41/27/93/385412793.db2.gz HBCWEZPYTULSIF-NTUHNPAUSA-N 0 0 237.711 3.858 40 30 BHEBRN Cc1ccsc1/C=N\OCc1ccccc1 ZINC000408995923 385435492 /nfs/dbraw/zinc/43/54/92/385435492.db2.gz CARVPCDDIJNSCI-ZROIWOOFSA-N 0 0 231.320 3.607 40 30 BHEBRN Cc1cc(/C=N\O)c(C)n1-c1ccc(C)c(C)c1 ZINC000409004619 385441022 /nfs/dbraw/zinc/44/10/22/385441022.db2.gz AVSWXLGAZKDTFM-SXGWCWSVSA-N 0 0 242.322 3.519 40 30 BHEBRN Cc1cc(/C=N/O)c(C)n1-c1c(C)cccc1C ZINC000409005947 134817673 /nfs/dbraw/zinc/81/76/73/134817673.db2.gz GPJOVEWGJKXCCZ-CXUHLZMHSA-N 0 0 242.322 3.519 40 30 BHEBRN Cc1cc(/C=N\O)c(C)n1-c1cccc(C)c1C ZINC000409008655 385445075 /nfs/dbraw/zinc/44/50/75/385445075.db2.gz ZIOCVALLPVZMQG-SXGWCWSVSA-N 0 0 242.322 3.519 40 30 BHEBRN CCCOc1c(Cl)cc(/C=N/O)cc1Cl ZINC000409047136 385461691 /nfs/dbraw/zinc/46/16/91/385461691.db2.gz MWRWJSAEZHSZPT-AWNIVKPZSA-N 0 0 248.109 3.590 40 30 BHEBRN CCCOc1c(Cl)cc(Cl)cc1/C=N/O ZINC000409047848 385462013 /nfs/dbraw/zinc/46/20/13/385462013.db2.gz PVCHSIJILVNNQV-AWNIVKPZSA-N 0 0 248.109 3.590 40 30 BHEBRN Cc1cc(/C=N\O)c(C)n1-c1ccccc1Cl ZINC000409066769 385467430 /nfs/dbraw/zinc/46/74/30/385467430.db2.gz WTTFCCJEKCEDCN-NVNXTCNLSA-N 0 0 248.713 3.556 40 30 BHEBRN CCn1c(C)cc(/C=N/c2ccc(O)cc2)c1C ZINC000409066813 385467180 /nfs/dbraw/zinc/46/71/80/385467180.db2.gz CQGRMRAGLAXNSL-MHWRWJLKSA-N 0 0 242.322 3.581 40 30 BHEBRN CCn1c(C)cc(C=NNc2ccccc2)c1C ZINC000409091936 385475318 /nfs/dbraw/zinc/47/53/18/385475318.db2.gz VZJTYBPAMSDSPE-LFIBNONCSA-N 0 0 241.338 3.571 40 30 BHEBRN CCn1c(C)cc(/C=N\c2ccccc2O)c1C ZINC000409093944 397760062 /nfs/dbraw/zinc/76/00/62/397760062.db2.gz BWPSIJGRPXMJTP-YBEGLDIGSA-N 0 0 242.322 3.581 40 30 BHEBRN Cc1ccc(/N=C\c2cccn2C)cc1Cl ZINC000409094673 397760128 /nfs/dbraw/zinc/76/01/28/397760128.db2.gz FWSXCZZYIUYTQO-DHDCSXOGSA-N 0 0 232.714 3.738 40 30 BHEBRN Cc1ccc(Cl)cc1/N=C/c1cccn1C ZINC000409094701 385472601 /nfs/dbraw/zinc/47/26/01/385472601.db2.gz FKNPMOYRSPGQDV-OQLLNIDSSA-N 0 0 232.714 3.738 40 30 BHEBRN Cc1c(Cl)cccc1/N=C/c1cccn1C ZINC000409094932 134819225 /nfs/dbraw/zinc/81/92/25/134819225.db2.gz GKMLVUCAEVBUSH-OQLLNIDSSA-N 0 0 232.714 3.738 40 30 BHEBRN Cn1cccc1/C=N/c1cccc2ccccc21 ZINC000409096107 385475615 /nfs/dbraw/zinc/47/56/15/385475615.db2.gz JHSZDVLPTVBPNV-SFQUDFHCSA-N 0 0 234.302 3.929 40 30 BHEBRN Cc1cc(C)cc(NC=C2CCCCC2=O)c1 ZINC000409097547 385478210 /nfs/dbraw/zinc/47/82/10/385478210.db2.gz IYIIQOOVOUCERZ-RAXLEYEMSA-N 0 0 229.323 3.742 40 30 BHEBRN CC(C)c1ccc(/N=C/c2cccn2C)cc1 ZINC000409101051 385478646 /nfs/dbraw/zinc/47/86/46/385478646.db2.gz PAHQZGRNDGLURN-LFIBNONCSA-N 0 0 226.323 3.899 40 30 BHEBRN CCOc1ccc(NC=CC(=O)C(C)(C)C)cc1 ZINC000409101992 385479515 /nfs/dbraw/zinc/47/95/15/385479515.db2.gz XKTZTUXPICECIY-ZHACJKMWSA-N 0 0 247.338 3.626 40 30 BHEBRN Cc1ccc(NC=CC(=O)C(C)(C)C)cc1C ZINC000409102825 385480018 /nfs/dbraw/zinc/48/00/18/385480018.db2.gz FFPGHSDWQHQSAX-CMDGGOBGSA-N 0 0 231.339 3.844 40 30 BHEBRN CCn1c(C)cc(/C=N/c2ccccc2)c1C ZINC000409103219 385479190 /nfs/dbraw/zinc/47/91/90/385479190.db2.gz XMNUJOIDIKAYPA-LFIBNONCSA-N 0 0 226.323 3.875 40 30 BHEBRN CCn1c(C)cc(/C=N\c2cccc(O)c2)c1C ZINC000409103221 385479223 /nfs/dbraw/zinc/47/92/23/385479223.db2.gz VIPIJCQUHSOEMM-YBEGLDIGSA-N 0 0 242.322 3.581 40 30 BHEBRN Cn1cccc1/C=N/c1ccc(F)c(Cl)c1 ZINC000409103489 385475840 /nfs/dbraw/zinc/47/58/40/385475840.db2.gz WTIXSMXQSTXTEM-OVCLIPMQSA-N 0 0 236.677 3.568 40 30 BHEBRN Cn1cccc1/C=N\c1ccc2ccccc2c1 ZINC000409104117 385475963 /nfs/dbraw/zinc/47/59/63/385475963.db2.gz DSVAUXOLIXAWOU-ATVHPVEESA-N 0 0 234.302 3.929 40 30 BHEBRN Cc1cc(C)cc(NC=CC(=O)C(C)(C)C)c1 ZINC000409104172 385475502 /nfs/dbraw/zinc/47/55/02/385475502.db2.gz GDHZPTIQSVNWHG-VOTSOKGWSA-N 0 0 231.339 3.844 40 30 BHEBRN COc1ccc(C)cc1NC=CC(=O)C(C)(C)C ZINC000409105556 134818568 /nfs/dbraw/zinc/81/85/68/134818568.db2.gz LAXSBPGOHLXDGM-CMDGGOBGSA-N 0 0 247.338 3.544 40 30 BHEBRN CCc1ccccc1NC=CC(=O)C(C)(C)C ZINC000409107178 385482978 /nfs/dbraw/zinc/48/29/78/385482978.db2.gz QRAULWDLDSXRGL-ZHACJKMWSA-N 0 0 231.339 3.790 40 30 BHEBRN O=C1CCCCC1=CNc1ccc(Cl)cc1 ZINC000409107443 134818953 /nfs/dbraw/zinc/81/89/53/134818953.db2.gz PWAHGBJDEVZYJS-KTKRTIGZSA-N 0 0 235.714 3.779 40 30 BHEBRN Cc1ccc(NC=CC(=O)C(C)(C)C)c(C)c1 ZINC000409108009 385483175 /nfs/dbraw/zinc/48/31/75/385483175.db2.gz UGIUVVBNEFBPDR-CMDGGOBGSA-N 0 0 231.339 3.844 40 30 BHEBRN Cc1cccc(NC=CC(=O)C(C)(C)C)c1 ZINC000409108972 134819467 /nfs/dbraw/zinc/81/94/67/134819467.db2.gz ZAVZSXBZRQYBEY-CMDGGOBGSA-N 0 0 217.312 3.536 40 30 BHEBRN C=CCOc1cccc(CNc2ccccc2)c1 ZINC000409119434 385484294 /nfs/dbraw/zinc/48/42/94/385484294.db2.gz UEYXUOSCXPHKBB-UHFFFAOYSA-N 0 0 239.318 3.864 40 30 BHEBRN Cc1cccc(NC=C2CCC[C@H](C)C2=O)c1C ZINC000409175260 385500066 /nfs/dbraw/zinc/50/00/66/385500066.db2.gz YSFKDGFKALACOV-GVIGZQTCSA-N 0 0 243.350 3.988 40 30 BHEBRN Cc1cccc(NC=C2CCC[C@@H](C)C2=O)c1C ZINC000409175267 134820781 /nfs/dbraw/zinc/82/07/81/134820781.db2.gz YSFKDGFKALACOV-XTCQQWIJSA-N 0 0 243.350 3.988 40 30 BHEBRN Cc1ccccc1NC=C1CCC[C@H](C)C1=O ZINC000409176553 385499765 /nfs/dbraw/zinc/49/97/65/385499765.db2.gz RBSXQFKQIXBHBP-IXJPEXDMSA-N 0 0 229.323 3.680 40 30 BHEBRN Cc1ccccc1NC=C1CCC[C@@H](C)C1=O ZINC000409176554 134820081 /nfs/dbraw/zinc/82/00/81/134820081.db2.gz RBSXQFKQIXBHBP-YGYTWAPGSA-N 0 0 229.323 3.680 40 30 BHEBRN CCc1ccccc1NC=C1CCC[C@H](C)C1=O ZINC000409176735 385499878 /nfs/dbraw/zinc/49/98/78/385499878.db2.gz WFSBFOOCYJTWAQ-PBBNAPBQSA-N 0 0 243.350 3.934 40 30 BHEBRN CCc1ccccc1NC=C1CCC[C@@H](C)C1=O ZINC000409176736 134820732 /nfs/dbraw/zinc/82/07/32/134820732.db2.gz WFSBFOOCYJTWAQ-POKNLVKOSA-N 0 0 243.350 3.934 40 30 BHEBRN CC(C)c1ccc(NC=C2CCCC2=O)cc1 ZINC000409177374 134819887 /nfs/dbraw/zinc/81/98/87/134819887.db2.gz GAACYEZEZJVULU-RAXLEYEMSA-N 0 0 229.323 3.859 40 30 BHEBRN O=C(C=CNc1cccc(Cl)c1)c1ccco1 ZINC000409177655 385501103 /nfs/dbraw/zinc/50/11/03/385501103.db2.gz HKLMBXOSVSTSLA-VOTSOKGWSA-N 0 0 247.681 3.742 40 30 BHEBRN Cc1ccc(C)c(NC=CC(=O)c2ccco2)c1 ZINC000409177918 385501310 /nfs/dbraw/zinc/50/13/10/385501310.db2.gz DUFPRJRCUOUXIN-BQYQJAHWSA-N 0 0 241.290 3.705 40 30 BHEBRN Cc1ccc(C)c(NC=C2CCC[C@@H](C)C2=O)c1 ZINC000409178089 385501350 /nfs/dbraw/zinc/50/13/50/385501350.db2.gz KNMLOPIJFYKEOJ-JFBXQDQPSA-N 0 0 243.350 3.988 40 30 BHEBRN Cc1ccc(C)c(NC=C2CCC[C@H](C)C2=O)c1 ZINC000409178093 134819949 /nfs/dbraw/zinc/81/99/49/134819949.db2.gz KNMLOPIJFYKEOJ-ODUNQGDFSA-N 0 0 243.350 3.988 40 30 BHEBRN Cc1ccc(NC=C2CCC[C@H](C)C2=O)cc1 ZINC000409178699 385501600 /nfs/dbraw/zinc/50/16/00/385501600.db2.gz LXHXZUYPZGUFKQ-IXJPEXDMSA-N 0 0 229.323 3.680 40 30 BHEBRN Cc1ccc(NC=C2CCC[C@@H](C)C2=O)cc1 ZINC000409178704 385501438 /nfs/dbraw/zinc/50/14/38/385501438.db2.gz LXHXZUYPZGUFKQ-YGYTWAPGSA-N 0 0 229.323 3.680 40 30 BHEBRN CCc1ccc(NC=CC(=O)c2ccco2)cc1 ZINC000409179053 385502353 /nfs/dbraw/zinc/50/23/53/385502353.db2.gz PPQALHSLAOHVED-MDZDMXLPSA-N 0 0 241.290 3.651 40 30 BHEBRN Cc1cccc(NC=CC(=O)c2ccco2)c1C ZINC000409179227 385502452 /nfs/dbraw/zinc/50/24/52/385502452.db2.gz PZPRPFKSGIOIKT-CMDGGOBGSA-N 0 0 241.290 3.705 40 30 BHEBRN Cc1cccc(NC=C2CCCC2=O)c1Cl ZINC000409179242 385501983 /nfs/dbraw/zinc/50/19/83/385501983.db2.gz LFZWRPQAYFOBDT-NTMALXAHSA-N 0 0 235.714 3.697 40 30 BHEBRN Cc1cccc(NC=C2CCC[C@H](C)C2=O)c1 ZINC000409179258 385502514 /nfs/dbraw/zinc/50/25/14/385502514.db2.gz QTGKUWDZZLIXNM-IXJPEXDMSA-N 0 0 229.323 3.680 40 30 BHEBRN Cc1cccc(NC=C2CCC[C@@H](C)C2=O)c1 ZINC000409179261 134820018 /nfs/dbraw/zinc/82/00/18/134820018.db2.gz QTGKUWDZZLIXNM-YGYTWAPGSA-N 0 0 229.323 3.680 40 30 BHEBRN Cc1cc(Cl)ccc1NC=C1CCCC1=O ZINC000409179507 385502215 /nfs/dbraw/zinc/50/22/15/385502215.db2.gz PFEFJXHSRHETCF-NTMALXAHSA-N 0 0 235.714 3.697 40 30 BHEBRN CCc1ccccc1NC=CC(=O)c1ccco1 ZINC000409180263 134820761 /nfs/dbraw/zinc/82/07/61/134820761.db2.gz XLIUCHNNKDWGRX-MDZDMXLPSA-N 0 0 241.290 3.651 40 30 BHEBRN C[C@@H]1CCCC(=CNc2ccccc2F)C1=O ZINC000409181233 134819889 /nfs/dbraw/zinc/81/98/89/134819889.db2.gz ZZIKMIYGUJGNII-QLWWJYNRSA-N 0 0 233.286 3.511 40 30 BHEBRN C[C@H]1CCCC(=CNc2ccccc2F)C1=O ZINC000409181234 385503542 /nfs/dbraw/zinc/50/35/42/385503542.db2.gz ZZIKMIYGUJGNII-RGAIUGGKSA-N 0 0 233.286 3.511 40 30 BHEBRN Cc1ccc(NC=C2CCC[C@H](C)C2=O)c(C)c1 ZINC000409181900 385503081 /nfs/dbraw/zinc/50/30/81/385503081.db2.gz GKYHMBBOVOBZNH-GVIGZQTCSA-N 0 0 243.350 3.988 40 30 BHEBRN Cc1ccc(NC=C2CCC[C@@H](C)C2=O)c(C)c1 ZINC000409181901 385504403 /nfs/dbraw/zinc/50/44/03/385504403.db2.gz GKYHMBBOVOBZNH-XTCQQWIJSA-N 0 0 243.350 3.988 40 30 BHEBRN Cc1ccc(NC=CC(=O)c2ccco2)cc1C ZINC000409182079 385504026 /nfs/dbraw/zinc/50/40/26/385504026.db2.gz IJQWUPKEBHANHR-BQYQJAHWSA-N 0 0 241.290 3.705 40 30 BHEBRN Cc1cc(C)cc(NC=CC(=O)c2ccco2)c1 ZINC000409182160 385504366 /nfs/dbraw/zinc/50/43/66/385504366.db2.gz IQYRQWMCZJNYPA-AATRIKPKSA-N 0 0 241.290 3.705 40 30 BHEBRN Cc1ccc(NC=C2CCC[C@H](C)C2=O)cc1C ZINC000409182255 518189134 /nfs/dbraw/zinc/18/91/34/518189134.db2.gz JNOGMKUGXFHXFE-GVIGZQTCSA-N 0 0 243.350 3.988 40 30 BHEBRN Cc1ccc(NC=C2CCC[C@@H](C)C2=O)cc1C ZINC000409182256 385503837 /nfs/dbraw/zinc/50/38/37/385503837.db2.gz JNOGMKUGXFHXFE-XTCQQWIJSA-N 0 0 243.350 3.988 40 30 BHEBRN CCCOc1ccc(NC=C2CCCC2=O)cc1 ZINC000409182366 385503930 /nfs/dbraw/zinc/50/39/30/385503930.db2.gz KQSMWYSLSSXNCW-QXMHVHEDSA-N 0 0 245.322 3.524 40 30 BHEBRN Cc1cc(C)cc(NC=C2CCC[C@@H](C)C2=O)c1 ZINC000409182854 385503641 /nfs/dbraw/zinc/50/36/41/385503641.db2.gz ORWSRZSFADAXPM-JFBXQDQPSA-N 0 0 243.350 3.988 40 30 BHEBRN Cc1cc(C)cc(NC=C2CCC[C@H](C)C2=O)c1 ZINC000409182855 134820164 /nfs/dbraw/zinc/82/01/64/134820164.db2.gz ORWSRZSFADAXPM-ODUNQGDFSA-N 0 0 243.350 3.988 40 30 BHEBRN C[C@@H]1CCCC(=CNc2ccc(F)cc2)C1=O ZINC000409183934 385504342 /nfs/dbraw/zinc/50/43/42/385504342.db2.gz VMDZWYRMVPFEMB-QLWWJYNRSA-N 0 0 233.286 3.511 40 30 BHEBRN Cc1ccc(NC=CC(=O)c2ccco2)c(C)c1 ZINC000409184159 385503579 /nfs/dbraw/zinc/50/35/79/385503579.db2.gz XKEIICWAFHYTDL-BQYQJAHWSA-N 0 0 241.290 3.705 40 30 BHEBRN C[C@H]1CCCC(=CNc2ccc(F)cc2)C1=O ZINC000409184246 385503408 /nfs/dbraw/zinc/50/34/08/385503408.db2.gz VMDZWYRMVPFEMB-RGAIUGGKSA-N 0 0 233.286 3.511 40 30 BHEBRN O=C1CCCC1=CNc1ccc(F)c(Cl)c1 ZINC000409184699 385503681 /nfs/dbraw/zinc/50/36/81/385503681.db2.gz ZTQSBNMWBGOCIH-FPLPWBNLSA-N 0 0 239.677 3.528 40 30 BHEBRN Cc1ccc(C)c(/N=C\c2cccc(O)c2)c1 ZINC000409199806 385509766 /nfs/dbraw/zinc/50/97/66/385509766.db2.gz DYSGNZKNVBIZBR-YBEGLDIGSA-N 0 0 225.291 3.760 40 30 BHEBRN CCc1ccc(/N=C\c2cccc(O)c2)cc1 ZINC000409200792 385510294 /nfs/dbraw/zinc/51/02/94/385510294.db2.gz JAGGNWJSJJZPHG-WJDWOHSUSA-N 0 0 225.291 3.705 40 30 BHEBRN Cc1cccc(/N=C\c2cccc(O)c2)c1C ZINC000409203147 385509387 /nfs/dbraw/zinc/50/93/87/385509387.db2.gz UUIKTBBOZYZUBN-YBEGLDIGSA-N 0 0 225.291 3.760 40 30 BHEBRN CCOc1cccc(/C=N\c2ccccc2)c1 ZINC000409203941 385509855 /nfs/dbraw/zinc/50/98/55/385509855.db2.gz ZMUNOIWSWMDVHC-VBKFSLOCSA-N 0 0 225.291 3.836 40 30 BHEBRN Cc1ccc(/N=C\c2cccc(O)c2)c(C)c1 ZINC000409208511 385508143 /nfs/dbraw/zinc/50/81/43/385508143.db2.gz CQBMUYFGLAXREL-YBEGLDIGSA-N 0 0 225.291 3.760 40 30 BHEBRN CCOc1ccc(/N=C\c2cccc(O)c2)cc1 ZINC000409209340 385507314 /nfs/dbraw/zinc/50/73/14/385507314.db2.gz DQBRTGCLHQCMFK-WJDWOHSUSA-N 0 0 241.290 3.542 40 30 BHEBRN Cc1ccc(Cl)cc1/N=C/c1ccco1 ZINC000409209663 385509420 /nfs/dbraw/zinc/50/94/20/385509420.db2.gz HAOFBGOUCMOCGL-RIYZIHGNSA-N 0 0 219.671 3.992 40 30 BHEBRN C#CCOc1cccc(/C=N\c2ccc(C)cc2)c1 ZINC000409212000 385511291 /nfs/dbraw/zinc/51/12/91/385511291.db2.gz LFEONKRDKSQEKI-AQTBWJFISA-N 0 0 249.313 3.758 40 30 BHEBRN C#CCOc1cccc(/C=N\c2ccccc2C)c1 ZINC000409212639 385512611 /nfs/dbraw/zinc/51/26/11/385512611.db2.gz RQSIDQGWPHHWST-AQTBWJFISA-N 0 0 249.313 3.758 40 30 BHEBRN Cc1ccc(/N=C\c2cccc(O)c2)cc1C ZINC000409215365 385511731 /nfs/dbraw/zinc/51/17/31/385511731.db2.gz ZRPFPCXBWBBORU-YBEGLDIGSA-N 0 0 225.291 3.760 40 30 BHEBRN Cc1ccc(Sc2ccc(C=NO)cc2)cc1 ZINC000409244736 385522761 /nfs/dbraw/zinc/52/27/61/385522761.db2.gz IAMRYFPTOJPOCX-UHFFFAOYSA-N 0 0 243.331 3.954 40 30 BHEBRN Cc1ccccc1NC=CC(=O)c1cccs1 ZINC000409360822 384238185 /nfs/dbraw/zinc/23/81/85/384238185.db2.gz QFLFXEVIRMZWSZ-CMDGGOBGSA-N 0 0 243.331 3.865 40 30 BHEBRN CC(=CC(=O)c1ccc(C)o1)Nc1ccccc1 ZINC000409363997 134824075 /nfs/dbraw/zinc/82/40/75/134824075.db2.gz KPFIJPURBLIYTP-ZHACJKMWSA-N 0 0 241.290 3.787 40 30 BHEBRN N#Cc1ncc(-c2ccc(Cl)cc2Cl)o1 ZINC000409429759 369975864 /nfs/dbraw/zinc/97/58/64/369975864.db2.gz SPDOLGYHEOZIQV-UHFFFAOYSA-N 0 0 239.061 3.520 40 30 BHEBRN N#Cc1c(-c2ccsc2)n[nH]c1C1CCCC1 ZINC000409437983 344463074 /nfs/dbraw/zinc/46/30/74/344463074.db2.gz BKKMSLVJLDSTLO-UHFFFAOYSA-N 0 0 243.335 3.667 40 30 BHEBRN CC(C)c1[nH]nc(-c2cccs2)c1CCC#N ZINC000409438419 343843637 /nfs/dbraw/zinc/84/36/37/343843637.db2.gz DGFSPMOMCUUGCM-UHFFFAOYSA-N 0 0 245.351 3.718 40 30 BHEBRN CC(C)c1[nH]nc(C2CCCC2)c1CCC#N ZINC000409439049 343846318 /nfs/dbraw/zinc/84/63/18/343846318.db2.gz GEQANOQDLLBMDO-UHFFFAOYSA-N 0 0 231.343 3.647 40 30 BHEBRN N#Cc1c(-c2cccs2)n[nH]c1C1CCCC1 ZINC000409439224 344463067 /nfs/dbraw/zinc/46/30/67/344463067.db2.gz HOPHSDQPALACGW-UHFFFAOYSA-N 0 0 243.335 3.667 40 30 BHEBRN CC(C)c1[nH]nc(-c2ccsc2)c1CCC#N ZINC000409441261 343855407 /nfs/dbraw/zinc/85/54/07/343855407.db2.gz QLECJULIXYKDHG-UHFFFAOYSA-N 0 0 245.351 3.718 40 30 BHEBRN N#Cc1cc(-c2ccsc2)nn1C1CCCC1 ZINC000409443096 369979408 /nfs/dbraw/zinc/97/94/08/369979408.db2.gz GZLLAFKGHMUCTL-UHFFFAOYSA-N 0 0 243.335 3.598 40 30 BHEBRN N#Cc1cc(-c2cccs2)nn1C1CCCC1 ZINC000409443743 369978221 /nfs/dbraw/zinc/97/82/21/369978221.db2.gz SUICEHYVOQYADG-UHFFFAOYSA-N 0 0 243.335 3.598 40 30 BHEBRN C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC[C@H]12 ZINC000504610114 526892471 /nfs/dbraw/zinc/89/24/71/526892471.db2.gz HRYLQFBHBWLLLL-DRJSTOQOSA-N 0 0 232.323 3.551 40 30 BHEBRN C#CC[C@](C)(O)c1ccc(-c2ccccc2)cc1 ZINC000575447628 387679959 /nfs/dbraw/zinc/67/99/59/387679959.db2.gz SIBIMQJSUXPRTN-KRWDZBQOSA-N 0 0 236.314 3.584 40 30 BHEBRN C#CC[C@@](C)(O)c1ccc(-c2ccccc2)cc1 ZINC000575447629 387680093 /nfs/dbraw/zinc/68/00/93/387680093.db2.gz SIBIMQJSUXPRTN-QGZVFWFLSA-N 0 0 236.314 3.584 40 30 BHEBRN CC(C)(C=O)Cc1ccc2ccccc2c1 ZINC000575623345 343875648 /nfs/dbraw/zinc/87/56/48/343875648.db2.gz LIZIYMLZXMRHET-UHFFFAOYSA-N 0 0 212.292 3.607 40 30 BHEBRN C#CC(C)(C)Cc1cccc(Br)c1 ZINC000585142545 344175859 /nfs/dbraw/zinc/17/58/59/344175859.db2.gz KLEGASLVRNGOLO-UHFFFAOYSA-N 0 0 237.140 3.651 40 30 BHEBRN C#CC(C)(C)Cc1ccc(Br)cc1 ZINC000585142589 344175850 /nfs/dbraw/zinc/17/58/50/344175850.db2.gz MDPKPWCECLOHPQ-UHFFFAOYSA-N 0 0 237.140 3.651 40 30 BHEBRN C#CC(C)(C)Cc1ccccc1Br ZINC000585142683 343876872 /nfs/dbraw/zinc/87/68/72/343876872.db2.gz YGGVXYVTFLQFPQ-UHFFFAOYSA-N 0 0 237.140 3.651 40 30 BHEBRN CC(C)(C)C#Cc1ccc2ccccc2n1 ZINC000585143525 343877760 /nfs/dbraw/zinc/87/77/60/343877760.db2.gz BGUKFKYWBZUWEE-UHFFFAOYSA-N 0 0 209.292 3.632 40 30 BHEBRN CC(C)(C)C#Cc1nccc2sccc21 ZINC000585143757 344179291 /nfs/dbraw/zinc/17/92/91/344179291.db2.gz LEMLDBGCSVEJHW-UHFFFAOYSA-N 0 0 215.321 3.694 40 30 BHEBRN CC(C)(C)C#Cc1cncc2ccccc12 ZINC000585143762 344179125 /nfs/dbraw/zinc/17/91/25/344179125.db2.gz LPTDSNWRIYVVNA-UHFFFAOYSA-N 0 0 209.292 3.632 40 30 BHEBRN CC(C)(C)C#Cc1ccc2ncccc2c1 ZINC000585143902 343878472 /nfs/dbraw/zinc/87/84/72/343878472.db2.gz RYQNRYYKVSNUCR-UHFFFAOYSA-N 0 0 209.292 3.632 40 30 BHEBRN CC(C)(C)C#Cc1nc2ccccc2s1 ZINC000585143926 398283469 /nfs/dbraw/zinc/28/34/69/398283469.db2.gz UGPWGSWYBGVMQK-UHFFFAOYSA-N 0 0 215.321 3.694 40 30 BHEBRN CC(C)(C)C#Cc1cccc2ncccc12 ZINC000585143939 398283449 /nfs/dbraw/zinc/28/34/49/398283449.db2.gz UZFSJXDTKBFJNF-UHFFFAOYSA-N 0 0 209.292 3.632 40 30 BHEBRN C#Cc1cc(-c2ccc(F)cc2)cs1 ZINC000585144490 343879611 /nfs/dbraw/zinc/87/96/11/343879611.db2.gz RINZIEATGKLTLN-UHFFFAOYSA-N 0 0 202.253 3.536 40 30 BHEBRN C#Cc1ccc(-c2ccc(F)cc2)s1 ZINC000585144623 343879499 /nfs/dbraw/zinc/87/94/99/343879499.db2.gz YZLIJNXVJJQHQM-UHFFFAOYSA-N 0 0 202.253 3.536 40 30 BHEBRN C(#Cc1cccc2ncccc12)c1ccccc1 ZINC000585144733 343879427 /nfs/dbraw/zinc/87/94/27/343879427.db2.gz APXDSIVMVYXMKM-UHFFFAOYSA-N 0 0 229.282 3.635 40 30 BHEBRN C(#Cc1nccc2sccc21)c1ccccc1 ZINC000585144803 343880081 /nfs/dbraw/zinc/88/00/81/343880081.db2.gz GRVMPQBTRPXAKM-UHFFFAOYSA-N 0 0 235.311 3.696 40 30 BHEBRN FC(F)(F)c1ccnc(C#Cc2ccccc2)c1 ZINC000585144985 343880594 /nfs/dbraw/zinc/88/05/94/343880594.db2.gz RBRQJFRAJXMFET-UHFFFAOYSA-N 0 0 247.219 3.500 40 30 BHEBRN FC(F)(F)c1ccc(C#Cc2ccccc2)nc1 ZINC000585144990 384782862 /nfs/dbraw/zinc/78/28/62/384782862.db2.gz RLWHKLJQZHXHID-UHFFFAOYSA-N 0 0 247.219 3.500 40 30 BHEBRN FC(F)(F)c1cccnc1C#Cc1ccccc1 ZINC000585145008 343880440 /nfs/dbraw/zinc/88/04/40/343880440.db2.gz RZSCJYVDXQPCOZ-UHFFFAOYSA-N 0 0 247.219 3.500 40 30 BHEBRN FC(F)(F)c1cccc(C#Cc2ccccc2)n1 ZINC000585145149 344179881 /nfs/dbraw/zinc/17/98/81/344179881.db2.gz ZNXXIPFMUBFTCP-UHFFFAOYSA-N 0 0 247.219 3.500 40 30 BHEBRN CCCCCCCCCCCCCOC(O)O ZINC000604940599 350210318 /nfs/dbraw/zinc/21/03/18/350210318.db2.gz SQRIMWBWXIVKPE-UHFFFAOYSA-N 0 0 246.391 3.582 40 30 BHEBRN C#Cc1cc(C(F)(F)F)nc2c(C)cccc12 ZINC000685937096 538758946 /nfs/dbraw/zinc/75/89/46/538758946.db2.gz IXCSELSTGRQORJ-UHFFFAOYSA-N 0 0 235.208 3.543 40 30 BHEBRN C#Cc1cc(C(F)(F)F)nc2ccc(C)cc12 ZINC000685937378 538760874 /nfs/dbraw/zinc/76/08/74/538760874.db2.gz RNMNZYIAAPOVFG-UHFFFAOYSA-N 0 0 235.208 3.543 40 30 BHEBRN N#Cc1cncc(Oc2ccc3ccccc3c2)c1 ZINC000685937525 538763512 /nfs/dbraw/zinc/76/35/12/538763512.db2.gz IXCLDBWHBQTPFK-UHFFFAOYSA-N 0 0 246.269 3.899 40 30 BHEBRN N#Cc1cncc(Oc2cccc3ccccc32)c1 ZINC000685937530 538764285 /nfs/dbraw/zinc/76/42/85/538764285.db2.gz JCXPVBMUMYGJLA-UHFFFAOYSA-N 0 0 246.269 3.899 40 30 BHEBRN Cc1cc(C)c(Oc2ccncc2C#N)c(C)c1 ZINC000685937762 538763935 /nfs/dbraw/zinc/76/39/35/538763935.db2.gz PSHJPIZMRLGLNH-UHFFFAOYSA-N 0 0 238.290 3.671 40 30 BHEBRN