smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C(=N/c1nc(-c2ccccc2)cs1)\c1ccccc1 ZINC000001091776 169690117 /nfs/dbraw/zinc/69/01/17/169690117.db2.gz WNQLXXHCCUAUIQ-GZTJUZNOSA-N 0 0 264.353 4.561 1 30 CJEFRN Cc1ccc2c3c4c(ccc13)C(C)(C)OC4=C(C(C)C)C2=O ZINC000001650572 560183336 /nfs/dbraw/zinc/18/33/36/560183336.db2.gz WDBJFWOOWQREKA-UHFFFAOYSA-N 0 0 292.378 4.977 1 30 biogenic,in-vitro CJEFRN CC(=CN=Nc1ccc(Cl)cc1)Cc1ccccc1 ZINC000003245065 169871261 /nfs/dbraw/zinc/87/12/61/169871261.db2.gz CURIQYKAMUONTE-APKIYPECSA-N 0 0 270.763 4.841 1 30 CJEFRN C#CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000003794196 581097076 /nfs/dbraw/zinc/09/70/76/581097076.db2.gz LMLIBGCGVNECIP-UHFFFAOYSA-N 0 0 298.426 4.640 1 30 CJEFRN CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21 ZINC000003832312 581093146 /nfs/dbraw/zinc/09/31/46/581093146.db2.gz QASVQWYKHBDCLY-UHFFFAOYSA-N 0 0 280.396 4.894 1 30 CJEFRN CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21 ZINC000003832322 169914628 /nfs/dbraw/zinc/91/46/28/169914628.db2.gz LSOBAHZDRVSYKZ-UHFFFAOYSA-N 0 0 280.396 4.894 1 30 CJEFRN CC[C@@]1(C)C[C@H]([C@@H](CC#N)c2ccc(C)cc2)CCO1 ZINC000004094008 567855025 /nfs/dbraw/zinc/85/50/25/567855025.db2.gz RCNRIJFAHRFLDF-SQNIBIBYSA-N 0 0 271.404 4.588 1 30 CJEFRN CC[C@@]1(C)C[C@@H]([C@@H](CC#N)c2ccc(C)cc2)CCO1 ZINC000004094010 567855123 /nfs/dbraw/zinc/85/51/23/567855123.db2.gz RCNRIJFAHRFLDF-BZSNNMDCSA-N 0 0 271.404 4.588 1 30 CJEFRN Fc1ccc(C=NNc2ccc(Cl)c(Cl)c2)cc1 ZINC000004920304 170041250 /nfs/dbraw/zinc/04/12/50/170041250.db2.gz XDEPLQXICBHBBE-CAOOACKPSA-N 0 0 283.133 4.579 1 30 CJEFRN Fc1cccc(C=NNc2ccc(Cl)c(Cl)c2)c1 ZINC000004922807 170041666 /nfs/dbraw/zinc/04/16/66/170041666.db2.gz GPAHTUDVCYTYMC-CAOOACKPSA-N 0 0 283.133 4.579 1 30 CJEFRN Cc1ccc(C=NNc2ccc(Cl)c(Cl)c2)cc1 ZINC000004923600 170041574 /nfs/dbraw/zinc/04/15/74/170041574.db2.gz AXXAVHCCQPUYIW-RQZCQDPDSA-N 0 0 279.170 4.748 1 30 CJEFRN Cc1cccc(NN=Cc2ccc(Cl)c(Cl)c2)c1 ZINC000004925963 170041642 /nfs/dbraw/zinc/04/16/42/170041642.db2.gz HJUYBGWRUDTZPV-RQZCQDPDSA-N 0 0 279.170 4.748 1 30 CJEFRN Cc1cccc(C=NNc2ccc(Cl)c(Cl)c2)c1 ZINC000004928378 184532405 /nfs/dbraw/zinc/53/24/05/184532405.db2.gz KINAGZFTKIRYFW-RQZCQDPDSA-N 0 0 279.170 4.748 1 30 CJEFRN Fc1ccc(C=NNc2ccc3ccccc3c2)c(F)c1 ZINC000004985284 170048951 /nfs/dbraw/zinc/04/89/51/170048951.db2.gz WTHXNDKAXTVEHT-RGVLZGJSSA-N 0 0 282.293 4.564 1 30 CJEFRN C=CCc1ccc(Oc2cc(CC=C)ccc2O)cc1 ZINC000005157918 170071598 /nfs/dbraw/zinc/07/15/98/170071598.db2.gz ROPDWYIWHWKVLI-UHFFFAOYSA-N 0 0 266.340 4.642 1 30 CJEFRN Cc1ccsc1C=NNc1cc(C)c2cc(C)ccc2n1 ZINC000005553639 170112559 /nfs/dbraw/zinc/11/25/59/170112559.db2.gz YAZYTYCQEMTVJD-VCHYOVAHSA-N 0 0 295.411 4.668 1 30 CJEFRN Cc1ccc(C=NNc2cc(C)c3cc(C)ccc3n2)s1 ZINC000005553642 170112372 /nfs/dbraw/zinc/11/23/72/170112372.db2.gz KDXMRFQQIWZUIY-VCHYOVAHSA-N 0 0 295.411 4.668 1 30 CJEFRN C/C(=C\c1ccccc1)C(=O)c1c(C)cc(C)cc1C ZINC000005811334 170141882 /nfs/dbraw/zinc/14/18/82/170141882.db2.gz UYTGLHFANVAMML-FOWTUZBSSA-N 0 0 264.368 4.898 1 30 CJEFRN CC1(C)C(=O)/C(=C/c2ccccc2)C(C)(C)C1(C)C ZINC000005839911 170146080 /nfs/dbraw/zinc/14/60/80/170146080.db2.gz ZBVPFWWTNCRLCP-OWBHPGMISA-N 0 0 256.389 4.731 1 30 CJEFRN C(=N/c1ccc(-c2nc3ccccc3o2)cc1)\c1ccco1 ZINC000006040857 170170987 /nfs/dbraw/zinc/17/09/87/170170987.db2.gz OWLSUYDSTXAEEJ-XDHOZWIPSA-N 0 0 288.306 4.838 1 30 CJEFRN N#CC(=NNc1ccc(Cl)cc1)c1nc2ccccc2o1 ZINC000006041731 170170941 /nfs/dbraw/zinc/17/09/41/170170941.db2.gz USTWTAVJIXUQCL-XEXOPBTESA-N 0 0 296.717 4.830 1 30 CJEFRN C=CCN1c2ccccc2C(=NNc2ccccc2)C1=O ZINC000006073582 170174176 /nfs/dbraw/zinc/17/41/76/170174176.db2.gz WFODQKUQGRSXMX-VHEBQXMUSA-N 0 0 277.327 4.948 1 30 CJEFRN C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC3 ZINC000006499752 560205962 /nfs/dbraw/zinc/20/59/62/560205962.db2.gz TUJQVRFWMWRMIO-IGOIZDSHSA-N 0 0 288.475 4.948 1 30 in-vitro CJEFRN O=C1c2ccccc2C(=O)C(C2CCCCCC2)=C1Cl ZINC000006582952 170215887 /nfs/dbraw/zinc/21/58/87/170215887.db2.gz OUIXDGDNNMLOHM-UHFFFAOYSA-N 0 0 288.774 4.529 1 30 CJEFRN N#CC(=NNc1ccc(Cl)cc1)c1nc2ccccc2o1 ZINC000006584355 170215803 /nfs/dbraw/zinc/21/58/03/170215803.db2.gz USTWTAVJIXUQCL-ZIPFOMIPSA-N 0 0 296.717 4.830 1 30 CJEFRN C[C@@H]1CCCC(N=Nc2nc(-c3ccccc3)cs2)C1 ZINC000007350415 170278741 /nfs/dbraw/zinc/27/87/41/170278741.db2.gz TYXGDELQOONTQQ-QJGCXADHSA-N 0 0 285.416 4.788 1 30 CJEFRN C[C@H]1CCCC(N=Nc2nc(-c3ccccc3)cs2)C1 ZINC000007350421 170279036 /nfs/dbraw/zinc/27/90/36/170279036.db2.gz TYXGDELQOONTQQ-XHAIIGHRSA-N 0 0 285.416 4.788 1 30 CJEFRN Cc1cc(C)c(NN=c2c(=O)c3ccccc3c2=O)c(C)c1 ZINC000008680954 170345033 /nfs/dbraw/zinc/34/50/33/170345033.db2.gz BXDHLAICRSPITD-FMQUCBEESA-N 0 0 292.338 4.819 1 30 CJEFRN C(=N/c1ccc(-c2nc3ccccc3[nH]2)cc1)\c1ccco1 ZINC000013005110 170527573 /nfs/dbraw/zinc/52/75/73/170527573.db2.gz JTMONLSDLSTJGG-XDHOZWIPSA-N 0 0 287.322 4.574 1 30 CJEFRN Nc1ccccc1/N=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000013111663 170532349 /nfs/dbraw/zinc/53/23/49/170532349.db2.gz LDOJKHMAROWIRC-RGVLZGJSSA-N 0 0 296.757 4.933 1 30 CJEFRN C=C1[C@@H]2CCc3cc(C(C)C)ccc3[C@@]2(C)CC[C@@]1(C)O ZINC000013299318 560213856 /nfs/dbraw/zinc/21/38/56/560213856.db2.gz CRMSCXRMKBTZGF-YSIASYRMSA-N 0 0 284.443 4.731 1 30 biogenic,in-vitro CJEFRN Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)O[C@H](C)N2 ZINC000013439636 581093134 /nfs/dbraw/zinc/09/31/34/581093134.db2.gz OHOHBQPNCZKEQK-LLVKDONJSA-N 0 0 298.411 4.618 1 30 CJEFRN Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)O[C@@H](C)N2 ZINC000013439638 581092928 /nfs/dbraw/zinc/09/29/28/581092928.db2.gz OHOHBQPNCZKEQK-NSHDSACASA-N 0 0 298.411 4.618 1 30 CJEFRN C=CCN1CC(C)(C)Sc2ccc(C(F)(F)F)cc21 ZINC000013525492 136378616 /nfs/dbraw/zinc/37/86/16/136378616.db2.gz GTTASDIMXLPHLQ-UHFFFAOYSA-N 0 0 287.350 4.582 1 30 CJEFRN Cc1ccc2c(N=[N+]=[N-])cc(-c3ccccc3)nc2n1 ZINC000013579507 518190069 /nfs/dbraw/zinc/19/00/69/518190069.db2.gz IETPREWZQKFTDO-UHFFFAOYSA-N 0 0 261.288 4.547 1 30 CJEFRN CCCc1cc(C(C)=O)c(Cl)cc1OCCCCC#N ZINC000013650595 170573422 /nfs/dbraw/zinc/57/34/22/170573422.db2.gz CQVWSUMMAUBWTN-UHFFFAOYSA-N 0 0 293.794 4.568 1 30 CJEFRN C=C1C=C(C)CC(C)(C)[C@H]1Cc1ccc([N+](=O)[O-])c(C)c1 ZINC000013755716 170588939 /nfs/dbraw/zinc/58/89/39/170588939.db2.gz ARDKBOYBRBHJCL-INIZCTEOSA-N 0 0 285.387 4.994 1 30 CJEFRN C=C1C=C(C)CC(C)(C)[C@@H]1Sc1ccc([N+](=O)[O-])cc1 ZINC000013755718 581093140 /nfs/dbraw/zinc/09/31/40/581093140.db2.gz XFNLFWZVHZGCOI-OAHLLOKOSA-N 0 0 289.400 4.988 1 30 CJEFRN C=C1C=C(C)CC(C)(C)[C@H]1Sc1ccc([N+](=O)[O-])cc1 ZINC000013755719 581093170 /nfs/dbraw/zinc/09/31/70/581093170.db2.gz XFNLFWZVHZGCOI-HNNXBMFYSA-N 0 0 289.400 4.988 1 30 CJEFRN CCCCC[C@H]1/C=C/C(=O)CCCCCCCCC(=O)O1 ZINC000014500244 571711075 /nfs/dbraw/zinc/71/10/75/571711075.db2.gz SSQZBGJHGPTSLK-ZWKQNVPVSA-N 0 0 294.435 4.738 1 30 endogenous,in-man CJEFRN CCCCC[C@@H]1/C=C/C(=O)CCCCCCCCC(=O)O1 ZINC000014500246 571710981 /nfs/dbraw/zinc/71/09/81/571710981.db2.gz SSQZBGJHGPTSLK-IAOULYHDSA-N 0 0 294.435 4.738 1 30 endogenous,in-man CJEFRN [N-]=[N+]=Nc1c(Cl)c(=O)n(-c2ccccc2)c2ccccc21 ZINC000017253733 170731224 /nfs/dbraw/zinc/73/12/24/170731224.db2.gz XTALKEXQASMPFN-UHFFFAOYSA-N 0 0 296.717 4.586 1 30 CJEFRN C/C(=N\c1ccc(Cl)c(Cl)c1)c1ccncc1 ZINC000017256188 170731568 /nfs/dbraw/zinc/73/15/68/170731568.db2.gz MZVUFYKOPKODJP-RQZCQDPDSA-N 0 0 265.143 4.529 1 30 CJEFRN CC(C)c1ccc(C(Cl)=NNc2ccccc2)cc1 ZINC000027619827 171524399 /nfs/dbraw/zinc/52/43/99/171524399.db2.gz IWKBBLUFXRAPAK-MNDPQUGUSA-N 0 0 272.779 4.823 1 30 CJEFRN Cc1cc(Cl)ccc1NN=C(Cl)c1ccccc1 ZINC000027625719 171524693 /nfs/dbraw/zinc/52/46/93/171524693.db2.gz BPBVMAWSNPPWFW-JXAWBTAJSA-N 0 0 279.170 4.661 1 30 CJEFRN C#CCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21 ZINC000027760480 171532340 /nfs/dbraw/zinc/53/23/40/171532340.db2.gz NMYXMSUJNCQYIG-HOTGVXAUSA-N 0 0 296.410 4.569 1 30 CJEFRN Cc1nc(C#Cc2ccc(-c3ccccc3)cc2)cs1 ZINC000028368425 171557302 /nfs/dbraw/zinc/55/73/02/171557302.db2.gz DGRLZFWNJWSHOX-UHFFFAOYSA-N 0 0 275.376 4.518 1 30 in-vivo CJEFRN O=C1c2cc(O)ccc2C(c2ccccc2)=C1c1ccccc1 ZINC000028761712 171573229 /nfs/dbraw/zinc/57/32/29/171573229.db2.gz PSIWCAPXPBELTO-UHFFFAOYSA-N 0 0 298.341 4.548 1 30 CJEFRN N#Cc1ccc(-c2ccccc2Cl)cc1C(F)(F)F ZINC000028825050 171576883 /nfs/dbraw/zinc/57/68/83/171576883.db2.gz WGEYNKFHLOIVFO-UHFFFAOYSA-N 0 0 281.664 4.897 1 30 CJEFRN C=CCNC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C ZINC000029308159 171592793 /nfs/dbraw/zinc/59/27/93/171592793.db2.gz VJDYOAFPEYVCFV-DVAVMXAFSA-N 0 0 277.452 4.644 1 30 CJEFRN C=C1CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@]12C ZINC000029399079 171596870 /nfs/dbraw/zinc/59/68/70/171596870.db2.gz QXAQEOWEEQDFBE-ZSYWTGECSA-N 0 0 266.384 4.885 1 30 CJEFRN C=C(CCCC)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000029465296 171599255 /nfs/dbraw/zinc/59/92/55/171599255.db2.gz GEQYLGXZELTRCR-UHFFFAOYSA-N 0 0 272.175 4.678 1 30 CJEFRN C[C@@H](C/C=C/C#CC(C)(C)O)Cc1cccc2ccccc21 ZINC000029484872 171600825 /nfs/dbraw/zinc/60/08/25/171600825.db2.gz WWQQIZQFYHPLCI-BDUNBXCCSA-N 0 0 292.422 4.739 1 30 CJEFRN CC1C=C(N=Nc2nc(Cl)c(Cl)cc2Cl)CC1 ZINC000033045772 260146677 /nfs/dbraw/zinc/14/66/77/260146677.db2.gz UEHBEMHABSVSCJ-FRKPEAEDSA-N 0 0 290.581 4.550 1 30 CJEFRN C=CCc1cccc(Oc2cc(CC=C)ccc2O)c1 ZINC000033832005 290877814 /nfs/dbraw/zinc/87/78/14/290877814.db2.gz SNYVPSXUTGEODU-UHFFFAOYSA-N 0 0 266.340 4.642 1 30 biogenic,in-vitro CJEFRN CCCC[C@]12Cc3cc(O)ccc3C1=C(CC)C(=O)CC2 ZINC000034018618 171829539 /nfs/dbraw/zinc/82/95/39/171829539.db2.gz PTVKBLDWCYGFJC-IBGZPJMESA-N 0 0 284.399 4.651 1 30 CJEFRN CCC[C@@H]1CC[C@@H]2C[C@]13Cc1cc(O)ccc1C3=C(C)C2=O ZINC000034633853 581093239 /nfs/dbraw/zinc/09/32/39/581093239.db2.gz HKZLJHKHDPBFSI-RCDCFZSISA-N 0 0 296.410 4.507 1 30 CJEFRN CCC(C)N=Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000034780806 171866859 /nfs/dbraw/zinc/86/68/59/171866859.db2.gz JKSGMXGOUDXURP-CXUHLZMHSA-N 0 0 279.796 4.661 1 30 in-vitro CJEFRN CC1=C/C(=N/N=C(c2ccccc2)c2ccccc2)CC1 ZINC000035154959 172017057 /nfs/dbraw/zinc/01/70/57/172017057.db2.gz VFWXMQCIYSZJHQ-CZIZESTLSA-N 0 0 274.367 4.620 1 30 CJEFRN Cc1cc2c(c(C)c1)C(=O)/C(=C/c1ccc(C)c(C)c1)O2 ZINC000035241087 172078241 /nfs/dbraw/zinc/07/82/41/172078241.db2.gz ILZJYFCDNSHIJL-YVLHZVERSA-N 0 0 278.351 4.536 1 30 CJEFRN C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21 ZINC000036389222 172629469 /nfs/dbraw/zinc/62/94/69/172629469.db2.gz BGWLQENWEYEDFQ-VHEBQXMUSA-N 0 0 293.326 4.654 1 30 CJEFRN Cc1cccc(C)c1Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000037306462 173110270 /nfs/dbraw/zinc/11/02/70/173110270.db2.gz WGPKLDKIJUOVQB-UHFFFAOYSA-N 0 0 291.272 4.986 1 30 CJEFRN Cc1cccc(C#C[C@@H](C)Sc2cccc(Cl)c2)n1 ZINC000038147828 174134430 /nfs/dbraw/zinc/13/44/30/174134430.db2.gz QJOYDDMMTZFLSQ-CYBMUJFWSA-N 0 0 287.815 4.576 1 30 CJEFRN Cc1cccc(C#C[C@H](C)Sc2cccc(Cl)c2)n1 ZINC000038147829 174134374 /nfs/dbraw/zinc/13/43/74/174134374.db2.gz QJOYDDMMTZFLSQ-ZDUSSCGKSA-N 0 0 287.815 4.576 1 30 CJEFRN N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2 ZINC000038439750 174141926 /nfs/dbraw/zinc/14/19/26/174141926.db2.gz NDBXZLRWPOAYSZ-UHFFFAOYSA-N 0 0 294.357 4.695 1 30 CJEFRN O=Cc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1 ZINC000038527549 174144306 /nfs/dbraw/zinc/14/43/06/174144306.db2.gz JSVJMEDNEDFVPN-FMIVXFBMSA-N 0 0 286.330 4.548 1 30 CJEFRN CC(C)=CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000038981239 174161344 /nfs/dbraw/zinc/16/13/44/174161344.db2.gz VPZIMVKBBAXORP-UHFFFAOYSA-N 0 0 286.415 4.803 1 30 CJEFRN CCC(C)N=Nc1nc(-c2ccc3ccccc3c2)cs1 ZINC000040148056 174195028 /nfs/dbraw/zinc/19/50/28/174195028.db2.gz MYYOZYDNLIDTQW-XDHOZWIPSA-N 0 0 295.411 4.583 1 30 CJEFRN Cc1ccsc1/C=C/C(=O)/C=C/c1sccc1C ZINC000040379068 174250050 /nfs/dbraw/zinc/25/00/50/174250050.db2.gz ZLAIKOZCOMUVFE-GGWOSOGESA-N 0 0 274.410 4.722 1 30 CJEFRN C=CC[C@@H](OC(=O)C=C)c1cccc(Oc2ccccc2)c1 ZINC000040379087 174249897 /nfs/dbraw/zinc/24/98/97/174249897.db2.gz XSOIIXHHZMPTGN-GOSISDBHSA-N 0 0 294.350 4.825 1 30 CJEFRN Cc1ccccc1/C=N/c1nc(-c2ccccc2)cs1 ZINC000040575932 174341459 /nfs/dbraw/zinc/34/14/59/174341459.db2.gz UVOIMPDTMTUIEJ-WOJGMQOQSA-N 0 0 278.380 4.869 1 30 CJEFRN Cc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1 ZINC000040764313 174397392 /nfs/dbraw/zinc/39/73/92/174397392.db2.gz MKIDUZMOHGKSDW-WOJGMQOQSA-N 0 0 278.380 4.869 1 30 CJEFRN CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccccc1 ZINC000043009320 174940706 /nfs/dbraw/zinc/94/07/06/174940706.db2.gz JMOFINUXEUUVNT-GOSISDBHSA-N 0 0 295.407 4.809 1 30 CJEFRN CCCCCCCC/C=C/CCCCCCNC(N)=O ZINC000043285467 174996798 /nfs/dbraw/zinc/99/67/98/174996798.db2.gz BSHDHWJECMFBLT-MDZDMXLPSA-N 0 0 282.472 4.912 1 30 CJEFRN CCCCCC/C=C/C(=O)C[C@H](O)CCCCCC ZINC000043523977 175062143 /nfs/dbraw/zinc/06/21/43/175062143.db2.gz HZWYCYYYXBSARY-WCRPCQDQSA-N 0 0 268.441 4.804 1 30 CJEFRN CCCCCC/C=C/C(=O)C[C@@H](O)CCCCCC ZINC000043523980 175061983 /nfs/dbraw/zinc/06/19/83/175061983.db2.gz HZWYCYYYXBSARY-GRNBYLDVSA-N 0 0 268.441 4.804 1 30 CJEFRN CCCCCCCCCCc1cccc(O)c1O ZINC000043706323 175099883 /nfs/dbraw/zinc/09/98/83/175099883.db2.gz RIJPREMBVOLUIU-UHFFFAOYSA-N 0 0 250.382 4.781 1 30 CJEFRN CCCCCCCCCCCCC[S@@](C)(=N)=O ZINC000044323598 175163493 /nfs/dbraw/zinc/16/34/93/175163493.db2.gz GWNSXXYVISBZDJ-KRWDZBQOSA-N 0 0 261.475 4.974 1 30 CJEFRN CCCCCCCCC(=O)Nc1cc(Cl)ccc1O ZINC000044324126 175163274 /nfs/dbraw/zinc/16/32/74/175163274.db2.gz PJSYQOFXRSZCQX-UHFFFAOYSA-N 0 0 283.799 4.735 1 30 CJEFRN CCCCCC/C=C/C(=O)CCCCCCC(=O)OCC ZINC000044351797 175166390 /nfs/dbraw/zinc/16/63/90/175166390.db2.gz FAWKVPJWFKTGOB-SDNWHVSQSA-N 0 0 296.451 4.986 1 30 CJEFRN CCCCCCCCC[C@H](O)CCCCCCCO ZINC000044388095 175170186 /nfs/dbraw/zinc/17/01/86/175170186.db2.gz LLWAYJNPFWQTFK-KRWDZBQOSA-N 0 0 272.473 4.821 1 30 CJEFRN CCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O ZINC000044405849 560085243 /nfs/dbraw/zinc/08/52/43/560085243.db2.gz LRYVDYNQYBMNJP-UHFFFAOYSA-N 0 0 292.419 4.516 1 30 biogenic,in-vitro CJEFRN Cc1cccc(-c2ccc3c(c2)C(C)(C)C/C3=N\O)c1 ZINC000045253420 175336677 /nfs/dbraw/zinc/33/66/77/175336677.db2.gz DGLUZDYUQQPHSB-HTXNQAPBSA-N 0 0 265.356 4.522 1 30 CJEFRN N#Cc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1 ZINC000045261438 175337207 /nfs/dbraw/zinc/33/72/07/175337207.db2.gz UOBRAAODISBTSC-UHFFFAOYSA-N 0 0 277.348 4.659 1 30 CJEFRN CC1(C)C/C(=N\O)c2ccc(-c3cccc(Cl)c3)cc21 ZINC000045284181 175353440 /nfs/dbraw/zinc/35/34/40/175353440.db2.gz SZTKJQVTAVDNNQ-KNTRCKAVSA-N 0 0 285.774 4.867 1 30 CJEFRN COC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1 ZINC000045286952 175354116 /nfs/dbraw/zinc/35/41/16/175354116.db2.gz SONMMTHLONHMSH-DEDYPNTBSA-N 0 0 295.382 4.521 1 30 in-vivo CJEFRN CC(=O)/C=C1\C[C@@]2(C)CCC[C@]2(C)C2=C1CC(C)(C)O2 ZINC000045321149 175359274 /nfs/dbraw/zinc/35/92/74/175359274.db2.gz XHMJUNQEHUQUOV-LJXZRRFRSA-N 0 0 274.404 4.555 1 30 CJEFRN CN(C)c1ccc(-c2sc3ccccc3c2C#N)cc1 ZINC000045339967 175361110 /nfs/dbraw/zinc/36/11/10/175361110.db2.gz HRAUOOZSVGSZLK-UHFFFAOYSA-N 0 0 278.380 4.506 1 30 CJEFRN Cc1cc(/C=C/C(=O)c2ccccc2)cc(C)c1C ZINC000045352648 175361484 /nfs/dbraw/zinc/36/14/84/175361484.db2.gz VHUCZMOFPPWAMU-MDZDMXLPSA-N 0 0 250.341 4.508 1 30 CJEFRN CCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1 ZINC000045366526 175363097 /nfs/dbraw/zinc/36/30/97/175363097.db2.gz OTUAPVMKCJEVBD-UHFFFAOYSA-N 0 0 292.379 4.590 1 30 in-vivo CJEFRN CC(C)(C)c1cc(C(=O)CCCC#N)cc2c1OCC2(C)C ZINC000045369365 175363606 /nfs/dbraw/zinc/36/36/06/175363606.db2.gz ZGPHESARQYAORL-UHFFFAOYSA-N 0 0 299.414 4.531 1 30 CJEFRN C=C1CC[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3CC[C@]12C ZINC000045387489 175373043 /nfs/dbraw/zinc/37/30/43/175373043.db2.gz OEQVLNZZOQCWAQ-NVALYEJGSA-N 0 0 298.426 4.813 1 30 CJEFRN N#Cc1c2ccccc2sc1-c1cnc2ccccc2c1 ZINC000045393207 175375541 /nfs/dbraw/zinc/37/55/41/175375541.db2.gz KGONVNCNUPXTQQ-UHFFFAOYSA-N 0 0 286.359 4.988 1 30 CJEFRN C=C1C[C@]23C[C@H]1CC=C2[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC3 ZINC000045393895 175376356 /nfs/dbraw/zinc/37/63/56/175376356.db2.gz UHZSNHRJPGJLPA-SCQOQHIRSA-N 0 0 286.459 4.868 1 30 CJEFRN Cc1ccc2ccc(-c3ccc(Cl)cc3C#N)cc2n1 ZINC000049089791 526233606 /nfs/dbraw/zinc/23/36/06/526233606.db2.gz BYFVDRQULSVRKZ-UHFFFAOYSA-N 0 0 278.742 4.735 1 30 in-vivo CJEFRN C=CCOc1cc(OCCC=C(C)C)c2ccccc2n1 ZINC000049111987 519006860 /nfs/dbraw/zinc/00/68/60/519006860.db2.gz ILUJCPFSDYETHY-UHFFFAOYSA-N 0 0 283.371 4.535 1 30 CJEFRN O=C1c2ccccc2N/C1=C/N=N/c1cccc(Cl)c1 ZINC000049114079 527132761 /nfs/dbraw/zinc/13/27/61/527132761.db2.gz HNUILENJPKTQAE-DJGRXSLVSA-N 0 0 283.718 4.574 1 30 CJEFRN CC(C)=NO[C@@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000049537199 519445376 /nfs/dbraw/zinc/44/53/76/519445376.db2.gz CDYPEKVYEKUXBR-INIZCTEOSA-N 0 0 273.763 4.842 1 30 CJEFRN CC(C)=NO[C@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000049537200 519446715 /nfs/dbraw/zinc/44/67/15/519446715.db2.gz CDYPEKVYEKUXBR-MRXNPFEDSA-N 0 0 273.763 4.842 1 30 CJEFRN COc1ccc(-c2ccc3cccc4c3c2C=CC4=O)cc1 ZINC000049808266 523139926 /nfs/dbraw/zinc/13/99/26/523139926.db2.gz ZIMGGEXMXOMFEI-UHFFFAOYSA-N 0 0 286.330 4.725 1 30 CJEFRN CCN1CC(C)(C)CS/C1=N\c1ccccc1C(C)C ZINC000049947031 521544586 /nfs/dbraw/zinc/54/45/86/521544586.db2.gz IJFYAQRMEIIZCH-VLGSPTGOSA-N 0 0 290.476 4.892 1 30 CJEFRN C[C@H](S)CN1c2ccccc2Sc2ccccc21 ZINC000053224606 581098265 /nfs/dbraw/zinc/09/82/65/581098265.db2.gz AEYMEGDJFOGQLY-NSHDSACASA-N 0 0 273.426 4.608 1 30 CJEFRN C[C@@H](S)CN1c2ccccc2Sc2ccccc21 ZINC000053224607 581098297 /nfs/dbraw/zinc/09/82/97/581098297.db2.gz AEYMEGDJFOGQLY-LLVKDONJSA-N 0 0 273.426 4.608 1 30 CJEFRN C=CCn1c2cc(Cl)c(Cl)cc2nc1C(F)(F)F ZINC000060252436 175636565 /nfs/dbraw/zinc/63/65/65/175636565.db2.gz BGJPLKKTHHIJMC-UHFFFAOYSA-N 0 0 295.091 4.548 1 30 CJEFRN C=CCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 ZINC000064549557 519018123 /nfs/dbraw/zinc/01/81/23/519018123.db2.gz XPKCYJRUSGIEEM-LFYBBSHMSA-N 0 0 298.769 4.801 1 30 CJEFRN Cc1ccc(-c2csc(N=NC3CCC[C@H](C)C3)n2)cc1 ZINC000064553872 525779463 /nfs/dbraw/zinc/77/94/63/525779463.db2.gz YEYYXLNUWDBKDV-XEMYWUMJSA-N 0 0 299.443 4.518 1 30 CJEFRN CCCCCC/C=C/c1cc(=O)c2ccccc2n1C ZINC000066102700 519946787 /nfs/dbraw/zinc/94/67/87/519946787.db2.gz FOUSDUDXEQKISN-DHZHZOJOSA-N 0 0 269.388 4.522 1 30 CJEFRN CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@@H](C)[C@]2(C)CCc1ccoc1 ZINC000069482533 290878352 /nfs/dbraw/zinc/87/83/52/290878352.db2.gz UKRPGEVIVQJTEM-AXUOBQJMSA-N 0 0 286.415 4.800 1 30 biogenic,in-vitro CJEFRN CCCCCCCC(=O)CCc1ccc(OC)c(OC)c1 ZINC000070455562 290878784 /nfs/dbraw/zinc/87/87/84/290878784.db2.gz WPGKEQMMTRTWDF-UHFFFAOYSA-N 0 0 292.419 4.566 1 30 biogenic,in-vitro CJEFRN CCCCCCCCCc1cccc(O)c1C(=O)OCC ZINC000071294268 184574860 /nfs/dbraw/zinc/57/48/60/184574860.db2.gz ARMAWDNITSNSID-UHFFFAOYSA-N 0 0 292.419 4.862 1 30 CJEFRN CC(C)=CCCc1c(C)ccc2c1C(=O)C=C(C(C)C)C2=O ZINC000072106061 176316630 /nfs/dbraw/zinc/31/66/30/176316630.db2.gz HDPJWDKSOMAYFT-UHFFFAOYSA-N 0 0 296.410 4.855 1 30 CJEFRN CCCCCCCCCC(=O)c1nc2ncccc2o1 ZINC000072106133 176316248 /nfs/dbraw/zinc/31/62/48/176316248.db2.gz ZISOEDFMAVZYAD-UHFFFAOYSA-N 0 0 274.364 4.546 1 30 CJEFRN CCCCCCCC(=O)C(=O)CCCCCCC ZINC000072106764 176316412 /nfs/dbraw/zinc/31/64/12/176316412.db2.gz CWRWTVQQOXCDEU-UHFFFAOYSA-N 0 0 254.414 4.846 1 30 CJEFRN CCCCc1ccc(/C=C2\Oc3ccccc3C2=O)cc1 ZINC000072106787 176316249 /nfs/dbraw/zinc/31/62/49/176316249.db2.gz HPVPTQNUKADERO-AQTBWJFISA-N 0 0 278.351 4.645 1 30 CJEFRN CCCCCCCC/C=C\CCCCCCC(=O)C(N)=O ZINC000072107428 176316998 /nfs/dbraw/zinc/31/69/98/176316998.db2.gz IRAGOFPCHGZDIG-KTKRTIGZSA-N 0 0 295.467 4.688 1 30 CJEFRN CCCCCCCCNc1nc(-c2ccc(F)cc2)c[nH]1 ZINC000072111473 176317883 /nfs/dbraw/zinc/31/78/83/176317883.db2.gz IHZNSGJGAJIKAH-UHFFFAOYSA-N 0 0 289.398 4.988 1 30 CJEFRN C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC)c1 ZINC000072112186 176317415 /nfs/dbraw/zinc/31/74/15/176317415.db2.gz XVFDXLSYSCRNLQ-UHFFFAOYSA-N 0 0 280.367 4.525 1 30 CJEFRN C=CCOc1ccc(-c2cccc([N+](=O)[O-])c2)cc1CC=C ZINC000072114366 176318222 /nfs/dbraw/zinc/31/82/22/176318222.db2.gz OXTUDQSIGPLFKU-UHFFFAOYSA-N 0 0 295.338 4.555 1 30 CJEFRN CCCCCCCCCn1cc(CCc2ccccc2)nn1 ZINC000072126263 176320670 /nfs/dbraw/zinc/32/06/70/176320670.db2.gz YXOARYJZUVFTGP-UHFFFAOYSA-N 0 0 299.462 4.814 1 30 CJEFRN C=Nc1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000072136616 176322204 /nfs/dbraw/zinc/32/22/04/176322204.db2.gz MHIPQMKWRBMLOI-RMKNXTFCSA-N 0 0 258.324 4.737 1 30 CJEFRN O/N=C(\Nc1ccccc1)c1ccccc1-c1ccccc1 ZINC000072180217 176334776 /nfs/dbraw/zinc/33/47/76/176334776.db2.gz AHZCDPGRDIUCAT-UHFFFAOYSA-N 0 0 288.350 4.602 1 30 CJEFRN C(=N/OCc1ccccc1)\c1ccccc1-c1ccccc1 ZINC000072180442 176334445 /nfs/dbraw/zinc/33/44/45/176334445.db2.gz NHWLYUCXFIHYHE-RCCKNPSSSA-N 0 0 287.362 4.904 1 30 CJEFRN C(=N/Oc1ccccc1)\c1ccccc1-c1ccccc1 ZINC000072185975 176335608 /nfs/dbraw/zinc/33/56/08/176335608.db2.gz JAQSEWQQEOMYSR-HMMYKYKNSA-N 0 0 273.335 4.767 1 30 CJEFRN O=C1c2cc(Cl)ccc2OC/C1=C\C=C\c1ccccc1 ZINC000082149155 177923935 /nfs/dbraw/zinc/92/39/35/177923935.db2.gz QETABUFCHXBDNW-CUJDEGIUSA-N 0 0 296.753 4.555 1 30 CJEFRN O=C1c2ccccc2OC/C1=C\C=C\c1ccc(Cl)cc1 ZINC000082149456 177924270 /nfs/dbraw/zinc/92/42/70/177924270.db2.gz PTXOCWLNFFHCOV-ORRXZRLISA-N 0 0 296.753 4.555 1 30 CJEFRN C=CCc1cc(-c2ccc(OC)c(CC=C)c2)ccc1O ZINC000084587764 517339632 /nfs/dbraw/zinc/33/96/32/517339632.db2.gz QJDJRJTTYZJPND-UHFFFAOYSA-N 0 0 280.367 4.525 1 30 CJEFRN C=C1C(=O)Oc2ccc3ccccc3c2[C@H]1CCCC ZINC000084712206 178919492 /nfs/dbraw/zinc/91/94/92/178919492.db2.gz XNUFRXMUCBXNGU-AWEZNQCLSA-N 0 0 266.340 4.589 1 30 CJEFRN C=C1C(=O)Oc2ccc3ccccc3c2[C@@H]1CCCC ZINC000084712208 178919725 /nfs/dbraw/zinc/91/97/25/178919725.db2.gz XNUFRXMUCBXNGU-CQSZACIVSA-N 0 0 266.340 4.589 1 30 CJEFRN CCCCCC/C=C\CCCC[C@H](CC[NH3+])CCC(=O)[O-] ZINC000085506033 560074592 /nfs/dbraw/zinc/07/45/92/560074592.db2.gz PXAAOMUPAZBKPQ-QWPQOLDESA-N 0 0 297.483 4.903 1 30 biogenic,in-vitro CJEFRN CCCCCC/C=C\CCC[C@H](CCCC(=O)[O-])C[NH2+]C ZINC000085506151 560074620 /nfs/dbraw/zinc/07/46/20/560074620.db2.gz AIRWKIPVSKEKOA-XZVRFQMRSA-N 0 0 297.483 4.774 1 30 biogenic,in-vitro CJEFRN C=C1CC/C=C(\C)C/C=C/C(C)(C)C[C@@H]1OC(C)=O ZINC000085508473 560074206 /nfs/dbraw/zinc/07/42/06/560074206.db2.gz OHQVPALDBPHRKN-FOHWAGKESA-N 0 0 262.393 4.577 1 30 biogenic,in-vitro CJEFRN C=C1C=C2[C@@H](CCO)C[C@@H]3CCC[C@@]2([C@H]2[C@@H]1C2(C)C)[C@H]3C ZINC000085545294 290877392 /nfs/dbraw/zinc/87/73/92/290877392.db2.gz AJSLTFVXRVYNAX-JEKHKIEZSA-N 0 0 286.459 4.580 1 30 biogenic,in-vitro CJEFRN C=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)(C2)C1(C)C ZINC000085546640 290877823 /nfs/dbraw/zinc/87/78/23/290877823.db2.gz NARPGYKBWFJVGU-QFBILLFUSA-N 0 0 268.400 4.571 1 30 biogenic,in-vitro CJEFRN C=C1C[C@@H]2CC[C@H]([C@@H]3CCC[C@@]4(C)C[C@H]1[C@@H]34)[C@@]1(C)O[C@@H]21 ZINC000085547353 560072368 /nfs/dbraw/zinc/07/23/68/560072368.db2.gz NPJFPWLCIWUGQC-RYNUQQTHSA-N 0 0 272.432 4.573 1 30 biogenic,in-vitro CJEFRN CC1=C2C[C@H]3CC[C@@H](C4CCCC4)[C@]2(CC1=O)C3(C)C ZINC000085549740 560071892 /nfs/dbraw/zinc/07/18/92/560071892.db2.gz LUISNWXONITGOS-VCBZYWHSSA-N 0 0 272.432 4.908 1 30 biogenic,in-vitro CJEFRN CCCCCCCc1cc(OC)c2ccccc2n1 ZINC000085835626 179183945 /nfs/dbraw/zinc/18/39/45/179183945.db2.gz POATZWUIMDGHJK-UHFFFAOYSA-N 0 0 257.377 4.756 1 30 CJEFRN CCCCCCCCCCCC(=O)CCCC(=O)OC ZINC000086037077 179221806 /nfs/dbraw/zinc/22/18/06/179221806.db2.gz ZOGPFHBYIHWSJM-UHFFFAOYSA-N 0 0 284.440 4.820 1 30 CJEFRN C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)cc1O ZINC000095098845 560062118 /nfs/dbraw/zinc/06/21/18/560062118.db2.gz YURJBXYTSFIOOT-HUUCEWRRSA-N 0 0 272.388 4.676 1 30 biogenic,in-vitro CJEFRN C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)cc1O ZINC000095098846 560062086 /nfs/dbraw/zinc/06/20/86/560062086.db2.gz YURJBXYTSFIOOT-LSDHHAIUSA-N 0 0 272.388 4.676 1 30 biogenic,in-vitro CJEFRN C=CCc1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1 ZINC000095099101 560062713 /nfs/dbraw/zinc/06/27/13/560062713.db2.gz TZZHXSCUEXHTDY-GQCTYLIASA-N 0 0 266.340 4.526 1 30 biogenic,in-vitro CJEFRN CCCCCCC[C@H]1OC(=O)[C@H]1CCCCCC ZINC000095554489 185008138 /nfs/dbraw/zinc/00/81/38/185008138.db2.gz HWFDGUZNEOXCSG-LSDHHAIUSA-N 0 0 254.414 4.859 1 30 CJEFRN CCCCCCC[C@@H]1OC(=O)[C@H]1CCCCCC ZINC000095555912 185008091 /nfs/dbraw/zinc/00/80/91/185008091.db2.gz HWFDGUZNEOXCSG-GJZGRUSLSA-N 0 0 254.414 4.859 1 30 CJEFRN CC(C)(C)c1cc(C(C)(C)/C=N/O)cc(C(C)(C)C)c1O ZINC000095557936 185008817 /nfs/dbraw/zinc/00/88/17/185008817.db2.gz RHPQKAUUPSDSJE-YBFXNURJSA-N 0 0 291.435 4.725 1 30 CJEFRN N#Cc1ccc(-c2c(-c3ccccc3)nc3ccccn32)cc1 ZINC000095577217 185011464 /nfs/dbraw/zinc/01/14/64/185011464.db2.gz JLVGQDKKCXWUGX-UHFFFAOYSA-N 0 0 295.345 4.540 1 30 CJEFRN CC1=C(/C=C/C(=O)/C=C/c2ccoc2)C(C)(C)CCC1 ZINC000095579457 185011110 /nfs/dbraw/zinc/01/11/10/185011110.db2.gz QLQHUIIQULBZCC-BLHCBFLLSA-N 0 0 270.372 4.945 1 30 CJEFRN CC1=C(/C=C/C(=O)/C=C/c2cccnc2)C(C)(C)CCC1 ZINC000095579994 185011100 /nfs/dbraw/zinc/01/11/00/185011100.db2.gz FAWPSOOXJFGZRN-BNFZFUHLSA-N 0 0 281.399 4.747 1 30 CJEFRN N#CC(=NNc1ccc(Cl)cc1)c1ccccc1C#N ZINC000095586655 185013325 /nfs/dbraw/zinc/01/33/25/185013325.db2.gz XWHZYPGETYJAGE-FZFLATATSA-N 0 0 280.718 4.560 1 30 CJEFRN N#CC(=NNc1ccc(Cl)cc1)c1ccccc1C#N ZINC000095586656 185011897 /nfs/dbraw/zinc/01/18/97/185011897.db2.gz XWHZYPGETYJAGE-CVTQAYBASA-N 0 0 280.718 4.560 1 30 CJEFRN Cc1cc(/N=C/c2ccccc2)c(C(C)C)cc1O ZINC000095593459 185014538 /nfs/dbraw/zinc/01/45/38/185014538.db2.gz NSZRTXVEQJLBBO-WOJGMQOQSA-N 0 0 253.345 4.575 1 30 CJEFRN Cc1ccc(/C=N/c2cc(C)c(O)cc2C(C)C)cc1 ZINC000095593508 185014754 /nfs/dbraw/zinc/01/47/54/185014754.db2.gz SPLXVVJKUAKFPM-YBFXNURJSA-N 0 0 267.372 4.883 1 30 CJEFRN Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccc(F)cc1 ZINC000095594080 185014594 /nfs/dbraw/zinc/01/45/94/185014594.db2.gz ORJGKFPEFSUOHZ-RGVLZGJSSA-N 0 0 285.362 4.888 1 30 CJEFRN Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(F)cc1 ZINC000095594550 185013550 /nfs/dbraw/zinc/01/35/50/185013550.db2.gz XXBHIMNGMFUDRG-VXLYETTFSA-N 0 0 271.335 4.714 1 30 CJEFRN COc1ccc(/C=N/c2cc(C)c(O)cc2C(C)C)cc1 ZINC000095595051 185014417 /nfs/dbraw/zinc/01/44/17/185014417.db2.gz WVRQAGPMLPOEGH-YBFXNURJSA-N 0 0 283.371 4.583 1 30 CJEFRN 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