smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@@]1(C)C[C@H](O)[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CC[C@@H](O)[C@@]32C)O1 ZINC000096903557 185390493 /nfs/dbraw/zinc/39/04/93/185390493.db2.gz PZRIIRZYKYWTJV-BGMRAPHESA-N 0 0 322.489 3.684 1 30 DHEFRN CC(=O)c1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2 ZINC000096906088 185390653 /nfs/dbraw/zinc/39/06/53/185390653.db2.gz ONJFVCGOCOQWEE-UHFFFAOYSA-N 0 0 301.411 3.827 1 30 DHEFRN C=C1C(=O)C=C(C(C)C)C(=O)C1=NCc1ccc(F)c(F)c1F ZINC000096908822 185391030 /nfs/dbraw/zinc/39/10/30/185391030.db2.gz QSMZTCDJKKCCHM-QPSGOUHRSA-N 0 0 321.298 3.531 1 30 DHEFRN O=C1C=CC2(C=C1)OC[C@H](c1cccc(-c3ccsc3)c1)O2 ZINC000096916848 185391421 /nfs/dbraw/zinc/39/14/21/185391421.db2.gz PMKDAZGEQOPBQW-QGZVFWFLSA-N 0 0 310.374 3.894 1 30 DHEFRN COc1cc(/N=C/c2ccc([N+](=O)[O-])o2)ccc1-c1cnco1 ZINC000096935309 185392695 /nfs/dbraw/zinc/39/26/95/185392695.db2.gz QBAKRNDNZKYDQZ-REZTVBANSA-N 0 0 313.269 3.602 1 30 DHEFRN CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4C#N)[C@@H]3CC[C@@H]12 ZINC000169324063 197741900 /nfs/dbraw/zinc/74/19/00/197741900.db2.gz KGNLVHIAOVXXGW-GWQPBEPRSA-N 0 0 314.473 3.990 1 30 DHEFRN C=C1C[C@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)OC1=O ZINC000169342230 197744597 /nfs/dbraw/zinc/74/45/97/197744597.db2.gz OEYKGOFOYBRHRV-WNEXGZFFSA-N 0 0 318.457 3.852 1 30 DHEFRN CC(C)c1ccc(Oc2ncccc2/C(=N/O)n2ccnc2)cc1 ZINC000072185048 191073273 /nfs/dbraw/zinc/07/32/73/191073273.db2.gz CSJVUMAAHYGNDH-FXBPSFAMSA-N 0 0 322.368 3.878 1 30 DHEFRN CC#Cc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]21 ZINC000005601281 181262303 /nfs/dbraw/zinc/26/23/03/181262303.db2.gz VFBWVXKSUXUBTB-OKSLILNBSA-N 0 0 310.437 3.981 3 30 DHEFRN CCOC(=O)c1sc(N=NCc2ccc(Cl)cc2)nc1C ZINC000005953097 181300083 /nfs/dbraw/zinc/30/00/83/181300083.db2.gz LZGGZLIPZOLCIR-LZYBPNLTSA-N 0 0 323.805 3.728 1 30 DHEFRN O=C1Nc2c(F)ccc(F)c2[C@@](C#CC2CC2)(C(F)(F)F)O1 ZINC000006525325 181349934 /nfs/dbraw/zinc/34/99/34/181349934.db2.gz YPLOYRHVNZYCII-ZDUSSCGKSA-N 0 0 317.213 3.698 1 30 DHEFRN C=C1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]2(C)OC1=O ZINC000028020364 182505589 /nfs/dbraw/zinc/50/55/89/182505589.db2.gz OEYKGOFOYBRHRV-UAEJJCKDSA-N 0 0 318.457 3.852 1 30 DHEFRN C=C1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]2(C)OC1=O ZINC000028020359 182505399 /nfs/dbraw/zinc/50/53/99/182505399.db2.gz OEYKGOFOYBRHRV-VJGXWCDMSA-N 0 0 318.457 3.852 1 30 DHEFRN CC(=O)[C@]12C[C@](C#N)(N3CCCCCC3)[C@@H]1C=Cc1ccccc12 ZINC000031853299 182626374 /nfs/dbraw/zinc/62/63/74/182626374.db2.gz WBPSNDAFOQNRDN-HBMCJLEFSA-N 0 0 320.436 3.698 1 30 DHEFRN CC1(C)Oc2ccc(C#N)cc2C(C(=O)Nc2ccccc2)C1=O ZINC000100838339 193805579 /nfs/dbraw/zinc/80/55/79/193805579.db2.gz ARBHJUUQIPEJGX-UHFFFAOYSA-N 0 0 320.348 3.637 1 30 DHEFRN C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(Br)cc1 ZINC000034307626 182731729 /nfs/dbraw/zinc/73/17/29/182731729.db2.gz BGIODCMXRKTYQG-GXFFZTMASA-N 0 0 323.234 3.812 1 30 DHEFRN C=CC[C@H](c1ccc(F)cc1)N(CC(C)C)S(=O)(=O)C=C ZINC000036382917 182821605 /nfs/dbraw/zinc/82/16/05/182821605.db2.gz JDTFRCSIJXWMGR-MRXNPFEDSA-N 0 0 311.422 3.874 1 30 DHEFRN Cn1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)c2ccccc21 ZINC000036407882 182825426 /nfs/dbraw/zinc/82/54/26/182825426.db2.gz YUKWJLHMHQDJKB-SOFGYWHQSA-N 0 0 305.333 3.803 1 30 DHEFRN C=CCOC[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000039157344 183014884 /nfs/dbraw/zinc/01/48/84/183014884.db2.gz OHILTJIKJPVBGV-LLVKDONJSA-N 0 0 312.200 3.571 1 30 DHEFRN C=C(C)[C@@H]1Cc2c(ccc(C(=O)CCc3ccc(O)cc3)c2O)O1 ZINC000043010428 183327815 /nfs/dbraw/zinc/32/78/15/183327815.db2.gz VOGSGMTZZJCGMI-IBGZPJMESA-N 0 0 324.376 3.793 1 30 DHEFRN COc1ccc(C(=O)/C(C)=C/c2cc(OC)ccc2OC)cc1 ZINC000045347255 183499435 /nfs/dbraw/zinc/49/94/35/183499435.db2.gz VZAISIFPTWWNRM-ACCUITESSA-N 0 0 312.365 3.999 1 30 DHEFRN CCCCCC/C=C\C#CC#CCCCC[C@H](O)C(=O)OC ZINC000058506268 184120789 /nfs/dbraw/zinc/12/07/89/184120789.db2.gz LOGKYQHQQAESOZ-GIFJBRJJSA-N 0 0 304.430 3.614 1 30 DHEFRN N#Cc1cc(F)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000058506169 184121078 /nfs/dbraw/zinc/12/10/78/184121078.db2.gz AVKNVUVITGPGRJ-UHFFFAOYSA-N 0 0 308.234 3.968 1 30 DHEFRN CCCc1cc(-c2cccc(Br)c2)nc(C#N)n1 ZINC000058538360 184122210 /nfs/dbraw/zinc/12/22/10/184122210.db2.gz DZTHXSGBNCWOBB-UHFFFAOYSA-N 0 0 302.175 3.730 1 30 DHEFRN COc1ccc2nccc(NN=Cc3ccccc3Cl)c2c1 ZINC000064245715 184293205 /nfs/dbraw/zinc/29/32/05/184293205.db2.gz YCPIQTULBZLTJA-JAIQZWGSSA-N 0 0 311.772 3.765 1 30 DHEFRN COc1ccc2c(/C=C/C(=O)c3ccccc3)cc(=O)oc2c1 ZINC000064549347 184299849 /nfs/dbraw/zinc/29/98/49/184299849.db2.gz RPDGZIIMGCQEHR-JXMROGBWSA-N 0 0 306.317 3.698 1 30 DHEFRN COc1ccc2c(c1)C(=NNc1cccc(C(C)(C)C)c1)C(=O)N2 ZINC000066102951 184389494 /nfs/dbraw/zinc/38/94/94/184389494.db2.gz CMBIRDSRQAYJLA-UHFFFAOYSA-N 0 0 323.396 3.761 1 30 DHEFRN CCCCN1c2ccccc2C(=NNc2ccccc2OC)C1=O ZINC000066166564 184394702 /nfs/dbraw/zinc/39/47/02/184394702.db2.gz HQSMTWFFYCQUMF-UZYVYHOESA-N 0 0 323.396 3.658 1 30 DHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@H]4[C@@H]3CC[C@@]21CC ZINC000306122113 336397600 /nfs/dbraw/zinc/39/76/00/336397600.db2.gz PTHVTSMKEGKAHY-LDGASQGZSA-N 0 0 316.485 3.754 2 30 DHEFRN O=C(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1 ZINC000100469105 560052822 /nfs/dbraw/zinc/05/28/22/560052822.db2.gz KDQJUESCHJHOQL-AQTBWJFISA-N 0 0 312.365 3.674 1 30 biogenic,in-vitro DHEFRN Cc1ccc2c(c1CCCC(C)(C)O)C(=O)C(=O)C(C(C)C)=C2 ZINC000013308602 560105424 /nfs/dbraw/zinc/10/54/24/560105424.db2.gz QJYXXTULLNTAEX-UHFFFAOYSA-N 0 0 314.425 3.893 1 30 biogenic,in-vivo DHEFRN COC(=O)C[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](O)C=CC1=O ZINC000015120572 560228652 /nfs/dbraw/zinc/22/86/52/560228652.db2.gz CINJCVNAAJMZBQ-LNCHUYFUSA-N 0 0 320.429 3.509 1 30 biogenic,in-vitro DHEFRN CCCCCCC[C@@H](/C=C/C#CC#C[C@H](O)CC)OC(C)=O ZINC000085832012 571788959 /nfs/dbraw/zinc/78/89/59/571788959.db2.gz AUQPBBOKCAROLF-JZUGBHPOSA-N 0 0 304.430 3.613 1 30 endogenous,in-man DHEFRN C#Cc1cccc(Nc2ccnc(Nc3cccc(C#C)c3)n2)c1 ZINC000095563588 185379885 /nfs/dbraw/zinc/37/98/85/185379885.db2.gz HLPMMEXEODJIGL-UHFFFAOYSA-N 0 0 310.360 3.926 1 30 DHEFRN Cc1cc(Cl)ccc1[C@H](O)C1=CC(=O)c2ccccc2C1=O ZINC000095586773 185381653 /nfs/dbraw/zinc/38/16/53/185381653.db2.gz UDGIKEBHZWAMCY-KRWDZBQOSA-N 0 0 312.752 3.687 1 30 DHEFRN O=C(NO)c1cc2ccc(COc3cccc(F)c3)cc2s1 ZINC000096928985 185392215 /nfs/dbraw/zinc/39/22/15/185392215.db2.gz SVPRIWNMEJATBA-UHFFFAOYSA-N 0 0 317.341 3.738 1 30 DHEFRN C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C ZINC000096933549 185392682 /nfs/dbraw/zinc/39/26/82/185392682.db2.gz DGBZCFIQXOYGPN-AWEZNQCLSA-N 0 0 324.399 3.785 1 30 DHEFRN CC/C(=N/O)[C@@H](C)C(=O)CCC(=O)Nc1ccc(Cl)cc1 ZINC000102966525 185427717 /nfs/dbraw/zinc/42/77/17/185427717.db2.gz USUGUQLVJTZTIF-IQRLKCEISA-N 0 0 310.781 3.504 1 30 DHEFRN CC(=O)O/N=C/C12c3ccccc3C(C[C@@H]1C#N)c1ccccc12 ZINC000103228159 185439394 /nfs/dbraw/zinc/43/93/94/185439394.db2.gz OTRHWTYECWYLMW-VSUAMYIZSA-N 0 0 316.360 3.510 1 30 DHEFRN Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NC(C)C)c(C)c1 ZINC000072186568 191073003 /nfs/dbraw/zinc/07/30/03/191073003.db2.gz PATFBUMPEAZBNV-UHFFFAOYSA-N 0 0 313.401 3.933 1 30 DHEFRN CCOC(=O)c1ccc(NC(=O)ON=C(Cl)C(C)C)cc1 ZINC000073335930 191306448 /nfs/dbraw/zinc/30/64/48/191306448.db2.gz NNNCJXIWPYCBCO-SFQUDFHCSA-N 0 0 312.753 3.620 1 30 DHEFRN CCCCc1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1 ZINC000005838671 181288169 /nfs/dbraw/zinc/28/81/69/181288169.db2.gz AZKRUNOTFUNBNJ-FMIVXFBMSA-N 0 0 309.413 3.781 1 30 DHEFRN C=C=CCC[C@@H]1C(=O)OC[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@@H]21 ZINC000038982435 183013681 /nfs/dbraw/zinc/01/36/81/183013681.db2.gz DQTYNKVIRJYJRR-QSUVVDIXSA-N 0 0 302.414 3.801 1 30 DHEFRN O=C(Nc1ccccc1)O/N=C1\CCCC2=C1[C@@H]1CCC[C@H]1N2 ZINC000040631774 183111319 /nfs/dbraw/zinc/11/13/19/183111319.db2.gz MHAYEOQLUFZXFK-NWCBFNCISA-N 0 0 311.385 3.801 1 30 DHEFRN COC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2)C[C@H]1c1ccccc1 ZINC000040936471 183148942 /nfs/dbraw/zinc/14/89/42/183148942.db2.gz IUFQWGJYMXTSFX-HKUYNNGSSA-N 0 0 321.376 3.528 1 30 DHEFRN C=C(C)n1c2ccccc2n(C(=O)c2ccccc2Cl)c1=O ZINC000103206261 193924698 /nfs/dbraw/zinc/92/46/98/193924698.db2.gz XZXUQCCSCRKZJM-UHFFFAOYSA-N 0 0 312.756 3.636 1 30 DHEFRN C=CC(=C)[C@@H](CC[C@@H](C)Cc1cc(C(=O)OC)co1)OC(C)=O ZINC000049784659 183759049 /nfs/dbraw/zinc/75/90/49/183759049.db2.gz KTRKFDOCOXLEHG-SJKOYZFVSA-N 0 0 320.385 3.699 1 30 DHEFRN N#Cc1cccc(-c2csc([C@H](O)c3ccc(F)cc3)n2)c1 ZINC000061897469 184193474 /nfs/dbraw/zinc/19/34/74/184193474.db2.gz MQGXPWXTMRFHJY-MRXNPFEDSA-N 0 0 310.353 3.903 3 30 DHEFRN CCCCCC#CC#C/C=C/CCCCC[C@H](O)C(=O)OC ZINC000064633732 184301560 /nfs/dbraw/zinc/30/15/60/184301560.db2.gz LMNXGDTWKJJPQJ-DXRVJIQQSA-N 0 0 304.430 3.614 1 30 DHEFRN COc1ccc2c(c1)C(=NNc1ccc(C(C)C)cc1)C(=O)N2 ZINC000066102949 184389804 /nfs/dbraw/zinc/38/98/04/184389804.db2.gz PZDJROXHSXZRPJ-UHFFFAOYSA-N 0 0 309.369 3.587 1 30 DHEFRN Cc1ccc(NC(=O)CCC(=O)[C@@H](C#N)c2ccccc2)cc1C ZINC000006488127 525032824 /nfs/dbraw/zinc/03/28/24/525032824.db2.gz RBHHELFEUPTWBN-SFHVURJKSA-N 0 0 320.392 3.899 1 30 DHEFRN COc1cc(CCC(=O)/C=C/CCCCC[C@H](C)O)ccc1O ZINC000085630145 560068154 /nfs/dbraw/zinc/06/81/54/560068154.db2.gz OODUKFZQFBNXJN-HEWZJLJBSA-N 0 0 320.429 3.790 1 30 biogenic,in-vitro DHEFRN CC1=CC(=O)C[C@H]2[C@H]1CC[C@@H](C)[C@]21C[C@H](c2ccoc2)OC1=O ZINC000006031134 560204614 /nfs/dbraw/zinc/20/46/14/560204614.db2.gz PHTWCRQCDPNVLQ-WCARXYILSA-N 0 0 314.381 3.835 1 30 biogenic,in-vitro DHEFRN C=C(C)[C@@H](O)CC[C@]1(C)/C=C/C[C@]2(C)O[C@H]2CC/C(CO)=C\C1 ZINC000014828821 560226938 /nfs/dbraw/zinc/22/69/38/560226938.db2.gz RTUZORNRPXKYFG-FCPVVPPFSA-N 0 0 320.473 3.916 1 30 biogenic,in-vitro DHEFRN C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@]4(C)C[C@H](O)C[C@@]2(C)[C@H]34)C1 ZINC000100780800 571834081 /nfs/dbraw/zinc/83/40/81/571834081.db2.gz VSXVHWPQGHHXGS-BONJLBFOSA-N 0 0 316.441 3.628 1 30 endogenous,in-man DHEFRN C=C(C)Cn1ccc2c1ncnc2Oc1ccc(N(C)C)cc1 ZINC000095555057 185379811 /nfs/dbraw/zinc/37/98/11/185379811.db2.gz JJQIQENPPOSNPS-UHFFFAOYSA-N 0 0 308.385 3.866 1 30 DHEFRN CCCN(C)c1ccc(/C=C2\Cc3cc(O)c(O)cc3C2=O)cc1 ZINC000095564603 185380305 /nfs/dbraw/zinc/38/03/05/185380305.db2.gz HMWKBQUBRDAJAT-OQLLNIDSSA-N 0 0 323.392 3.766 1 30 DHEFRN COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(N(C)C)cc1 ZINC000095575476 185380549 /nfs/dbraw/zinc/38/05/49/185380549.db2.gz AICQTDGHVHZKPM-XDHOZWIPSA-N 0 0 307.393 3.817 1 30 DHEFRN C/C(=N/NC(=S)N(C)C1CCCCCCC1)c1ccccn1 ZINC000169324983 197741247 /nfs/dbraw/zinc/74/12/47/197741247.db2.gz DNPFPBZHRYYHPE-RGEXLXHISA-N 0 0 318.490 3.725 1 30 DHEFRN COC(=O)Nc1nc2cccc(-c3cccc(C(C)C)c3)n2n1 ZINC000068196692 190753467 /nfs/dbraw/zinc/75/34/67/190753467.db2.gz RNWDIZUHBRVTKH-UHFFFAOYSA-N 0 0 310.357 3.712 1 30 DHEFRN N#Cc1cccc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)c1 ZINC000072101744 191036766 /nfs/dbraw/zinc/03/67/66/191036766.db2.gz MXRJKOAJWJXQEG-IBGZPJMESA-N 0 0 320.779 3.891 1 30 DHEFRN C=C[C@@H](C#CC#CC[C@H]1O[C@H]1CCCCCCC)OC(C)=O ZINC000095909294 290920532 /nfs/dbraw/zinc/92/05/32/290920532.db2.gz TZXIQFAHBPZOMM-GBESFXJTSA-N 0 0 302.414 3.629 1 30 endogenous,in-man DHEFRN CCCCCCC[C@H](O)C[C@H](O)CCc1ccc(O)c(OC)c1 ZINC000070455576 290922718 /nfs/dbraw/zinc/92/27/18/290922718.db2.gz RLBBNYBPCMIQMG-DLBZAZTESA-N 0 0 324.461 3.806 1 30 biogenic,in-vitro DHEFRN CC(=O)C(=NNc1ccc(C)cc1)Nc1cccc(Cl)c1 ZINC000004187087 181083329 /nfs/dbraw/zinc/08/33/29/181083329.db2.gz YEFCARLLNITDNR-UHFFFAOYSA-N 0 0 301.777 3.884 1 30 DHEFRN CC1(C)CCC[C@]2(C)[C@@H](/C=C\[C@@H](C=O)CC=O)[C@]3(CO3)CC[C@@H]12 ZINC000005822909 181287047 /nfs/dbraw/zinc/28/70/47/181287047.db2.gz CPBGTEFMMYPOLT-POOOHXRRSA-N 0 0 318.457 3.958 1 30 DHEFRN CCCC#C[C@@]1(C(F)(F)F)OC(=O)Nc2cccc(F)c21 ZINC000005964963 181301524 /nfs/dbraw/zinc/30/15/24/181301524.db2.gz BRHWWFTUZNKUAE-CYBMUJFWSA-N 0 0 301.239 3.949 1 30 DHEFRN C=CCN1C(=O)/C(=C/c2cccs2)N=C1SC/C=C/C ZINC000006004097 181304951 /nfs/dbraw/zinc/30/49/51/181304951.db2.gz WAYAVDMXGAGAIO-CMSYKNKYSA-N 0 0 304.440 3.783 1 30 DHEFRN S=C1c2ccccc2NC(=NC2CCCC2)[C@H]2CSCN12 ZINC000018055959 182091373 /nfs/dbraw/zinc/09/13/73/182091373.db2.gz GEPQSGXJJZUBOE-CQSZACIVSA-N 0 0 317.483 3.504 1 30 DHEFRN CC(=O)OC[C@@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@]32C)C1 ZINC000027731392 182489567 /nfs/dbraw/zinc/48/95/67/182489567.db2.gz WDQCQHSXEZVVFV-KLIQENQMSA-N 0 0 302.414 3.838 1 30 DHEFRN CC(=O)ON(/C=C\C(=O)c1ccc(F)cc1)Cc1ccccc1 ZINC000040465067 183072030 /nfs/dbraw/zinc/07/20/30/183072030.db2.gz GPZMNMSAHDMJBH-QXMHVHEDSA-N 0 0 313.328 3.502 1 30 DHEFRN O=C(Nc1ccccc1)O/N=C1\CCCC2=C1[C@H]1CCC[C@H]1N2 ZINC000040631776 183111551 /nfs/dbraw/zinc/11/15/51/183111551.db2.gz MHAYEOQLUFZXFK-LFCDXNAJSA-N 0 0 311.385 3.801 1 30 DHEFRN N#Cc1ccc(/C=C(\Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000040939681 183149884 /nfs/dbraw/zinc/14/98/84/183149884.db2.gz BODHXEYWPSGFJQ-XNTDXEJSSA-N 0 0 303.770 3.569 1 30 DHEFRN COc1ccc(C=NNc2ccnc3cc(OC)ccc32)cc1 ZINC000043080505 183335129 /nfs/dbraw/zinc/33/51/29/183335129.db2.gz ROSDAGPOHHOIDR-UDWIEESQSA-N 0 0 307.353 3.698 1 30 DHEFRN COc1ccc(-c2c(C#CC(C)(C)O)c3ccccc3n2C)cc1 ZINC000061969119 184198982 /nfs/dbraw/zinc/19/89/82/184198982.db2.gz HEYWKTRMAQORHC-UHFFFAOYSA-N 0 0 319.404 3.976 3 30 DHEFRN COc1ccc2nccc(N=NC=CCc3ccccc3)c2c1 ZINC000064585944 184301050 /nfs/dbraw/zinc/30/10/50/184301050.db2.gz RDMWNWPLIZFJLE-ZKEXFKQASA-N 0 0 303.365 3.776 1 30 DHEFRN CC1(C)CCC[C@]2(C)C3=C4CC(=O)C(=O)C=C4O[C@]3(O)CC[C@@H]12 ZINC000066258262 184399155 /nfs/dbraw/zinc/39/91/55/184399155.db2.gz CGSZBQDQBBXYPN-ZYSHUDEJSA-N 0 0 316.397 3.537 1 30 DHEFRN FC(F)(F)c1cccc(NC(=S)N=NCc2ccccn2)c1 ZINC000001041692 257242849 /nfs/dbraw/zinc/24/28/49/257242849.db2.gz JTAKEYUYZUEOHR-DJKKODMXSA-N 0 0 324.331 3.832 1 30 DHEFRN Cc1ccc(C)c(CN=NC(=S)NCCc2ccccc2)c1 ZINC000013468745 526258179 /nfs/dbraw/zinc/25/81/79/526258179.db2.gz IUGHYWZTMURKAN-DEDYPNTBSA-N 0 0 311.454 3.755 3 30 DHEFRN CCC[C@H](CC/C=C/C=C/C#CC#CC/C=C\CO)OC(C)=O ZINC000033830024 560088975 /nfs/dbraw/zinc/08/89/75/560088975.db2.gz AKVJQLCJYKTDNL-ONFAVYLYSA-N 0 0 314.425 3.556 1 30 biogenic,in-vitro DHEFRN C=C[C@]1(C)CC[C@H]2C(=C[C@@H]3OC(=O)[C@@]4(C)C(=O)CC[C@@]2(C)[C@@H]34)C1 ZINC000100780773 571834015 /nfs/dbraw/zinc/83/40/15/571834015.db2.gz MPHXYQVSOFGNEN-VNFKARMWSA-N 0 0 314.425 3.836 1 30 endogenous,in-man DHEFRN CCCCCCCc1c(C)n(O)c(C)c(Br)c1=O ZINC000095585050 185381489 /nfs/dbraw/zinc/38/14/89/185381489.db2.gz OHZWWLQVWGZQGE-UHFFFAOYSA-N 0 0 316.239 3.978 1 30 DHEFRN C=CCOc1ccc(/C=C2\COc3cc(O)ccc3C2=O)cc1 ZINC000096917532 185391546 /nfs/dbraw/zinc/39/15/46/185391546.db2.gz KHUUPZDLCDFYDR-GXDHUFHOSA-N 0 0 308.333 3.616 1 30 DHEFRN N#Cc1ccc2c(c1)C(c1ccccc1F)=Nc1c[nH]nc1N2 ZINC000064527389 190702391 /nfs/dbraw/zinc/70/23/91/190702391.db2.gz HVAQMHFWXFSGJF-UHFFFAOYSA-N 0 0 303.300 3.647 1 30 DHEFRN NC(=S)N/N=C(/C=C/c1ccccc1Cl)c1ccccc1 ZINC000072117148 191038645 /nfs/dbraw/zinc/03/86/45/191038645.db2.gz PULNRPJMZJFXLC-WYNJXFTKSA-N 0 0 315.829 3.591 1 30 DHEFRN COc1ccc2ccc(=O)oc2c1C(=O)/C=C/c1ccccc1 ZINC000072118491 191038695 /nfs/dbraw/zinc/03/86/95/191038695.db2.gz XEWZEVJZBSJOTD-JXMROGBWSA-N 0 0 306.317 3.698 1 30 DHEFRN Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)NC(C)C)c1 ZINC000072180409 191072023 /nfs/dbraw/zinc/07/20/23/191072023.db2.gz JMEVNNSABKWRAI-UHFFFAOYSA-N 0 0 313.401 3.933 1 30 DHEFRN N/C(=N\O)c1cccnc1Oc1ccc2oc3ccccc3c2c1 ZINC000072182991 191072040 /nfs/dbraw/zinc/07/20/40/191072040.db2.gz XLVODKKQYJVIMH-UHFFFAOYSA-N 0 0 319.320 3.868 1 30 DHEFRN COc1cccc(-c2ccc(/C=C/C(=O)NO)c(Cl)c2)c1 ZINC000084652639 192451800 /nfs/dbraw/zinc/45/18/00/192451800.db2.gz FZKTXOJWAZLFSM-BQYQJAHWSA-N 0 0 303.745 3.534 1 30 DHEFRN CN(CCC#N)C(=O)c1cnc2c(ccn2C2CCCCC2)c1 ZINC000072323626 191122076 /nfs/dbraw/zinc/12/20/76/191122076.db2.gz DMKWTNZYSDSASU-UHFFFAOYSA-N 0 0 310.401 3.527 2 30 DHEFRN Cc1cc(/C=C/C(=O)c2ccccc2)cc2c1OC[C@H]1CO[C@@H]2O1 ZINC000073199020 191291532 /nfs/dbraw/zinc/29/15/32/191291532.db2.gz LIBOTRRDXUQIBP-KJOHCHSBSA-N 0 0 322.360 3.698 1 30 DHEFRN CC1(C)CCC[C@]2(C)[C@@H](/C=C\[C@H](C=O)CC=O)[C@]3(CO3)CC[C@H]12 ZINC000005822908 181287295 /nfs/dbraw/zinc/28/72/95/181287295.db2.gz CPBGTEFMMYPOLT-RXVTWAKLSA-N 0 0 318.457 3.958 1 30 DHEFRN C=CCSc1nc(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]1 ZINC000005886769 181292828 /nfs/dbraw/zinc/29/28/28/181292828.db2.gz FKTMKVQZPQMUGC-UHFFFAOYSA-N 0 0 314.454 3.818 1 30 DHEFRN O=C1Nc2ccc(F)c(F)c2[C@@](C#CC2CC2)(C(F)(F)F)O1 ZINC000006525019 181349709 /nfs/dbraw/zinc/34/97/09/181349709.db2.gz RVCAGNRCLQCVME-ZDUSSCGKSA-N 0 0 317.213 3.698 1 30 DHEFRN Nc1ccc(C#Cc2ccc3oc4ccccc4c(=O)c3c2)cc1 ZINC000012476991 181766363 /nfs/dbraw/zinc/76/63/63/181766363.db2.gz RDRPRAVBISEHPI-UHFFFAOYSA-N 0 0 311.340 3.928 3 30 DHEFRN CCC1(CC)C=C(n2ccccc2=O)c2cc(C#N)ccc2C1=O ZINC000013832177 181904358 /nfs/dbraw/zinc/90/43/58/181904358.db2.gz BGFSMMGSVTUOEU-UHFFFAOYSA-N 0 0 318.376 3.612 1 30 DHEFRN Cc1nc(Cl)c(/N=C/c2cccc([N+](=O)[O-])c2)c(Cl)n1 ZINC000015986575 182027690 /nfs/dbraw/zinc/02/76/90/182027690.db2.gz ROKOFNXRTKXLJQ-GIDUJCDVSA-N 0 0 311.128 3.751 1 30 DHEFRN N#Cc1c(N)nc2c(c1-c1ccc(Br)s1)CCC2 ZINC000020058392 182184221 /nfs/dbraw/zinc/18/42/21/182184221.db2.gz IEOFEOFBQGCLEU-UHFFFAOYSA-N 0 0 320.215 3.515 1 30 DHEFRN C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)/N=C/N(C)C ZINC000026952524 182459165 /nfs/dbraw/zinc/45/91/65/182459165.db2.gz PEMFHTBUVJUTTJ-ZQHDIHCASA-N 0 0 318.420 3.646 1 30 DHEFRN Cc1nc2c(OCc3ccc(Cl)cc3)cccn2c1CC#N ZINC000027991767 182503154 /nfs/dbraw/zinc/50/31/54/182503154.db2.gz NGROSLBYTIJGLQ-UHFFFAOYSA-N 0 0 311.772 3.941 1 30 DHEFRN CCc1ccc(/C=C2\Nc3cc(OC)cc(OC)c3C2=O)cc1 ZINC000028888948 182544424 /nfs/dbraw/zinc/54/44/24/182544424.db2.gz HDURZNTYFKWXHJ-SXGWCWSVSA-N 0 0 309.365 3.916 1 30 DHEFRN CCOC(=O)c1ccc(/N=C/c2nc3ccccc3n2C)cc1 ZINC000100509082 193800313 /nfs/dbraw/zinc/80/03/13/193800313.db2.gz SAGNYCMCCHMOTH-XDHOZWIPSA-N 0 0 307.353 3.501 1 30 DHEFRN Cc1ccc(/C=N/NC(=S)Nc2ncc(C3CCC3)o2)cc1 ZINC000040565300 183103874 /nfs/dbraw/zinc/10/38/74/183103874.db2.gz MOSYXECVTWBFPA-GIJQJNRQSA-N 0 0 314.414 3.571 1 30 DHEFRN O=C1C2=Cc3ccccc3O[C@H]2CC/C1=C\c1ccccc1O ZINC000040897183 183147000 /nfs/dbraw/zinc/14/70/00/183147000.db2.gz MUEAZARQGKQKKJ-LSSBLYJVSA-N 0 0 304.345 3.983 1 30 DHEFRN N#Cc1ccc2[nH]c(-c3cncnc3)c(-c3ccc(F)cc3)c2n1 ZINC000040953470 183150998 /nfs/dbraw/zinc/15/09/98/183150998.db2.gz ZKWREAZYXJBXGE-UHFFFAOYSA-N 0 0 315.311 3.698 1 30 DHEFRN Cc1cc(C#N)cn2c(CSCCc3ccccc3)cnc12 ZINC000040865559 183144675 /nfs/dbraw/zinc/14/46/75/183144675.db2.gz HUMRSZCKTCOMRT-UHFFFAOYSA-N 0 0 307.422 3.990 1 30 DHEFRN COc1ccc(/C=C/C(=O)c2cc(F)c(F)c(F)c2)cc1O ZINC000040873023 183145707 /nfs/dbraw/zinc/14/57/07/183145707.db2.gz KSKKUOVZGNGGHA-DUXPYHPUSA-N 0 0 308.255 3.714 1 30 DHEFRN CCCCCCCCNC(=O)Cc1ccc(OC(C)=O)cc1 ZINC000043273777 183349451 /nfs/dbraw/zinc/34/94/51/183349451.db2.gz CZRLSJQOOXKGMW-UHFFFAOYSA-N 0 0 305.418 3.631 1 30 DHEFRN C=CC/N=c1/scc(-c2ccccc2)n1/N=C/c1ccccn1 ZINC000102306107 193873437 /nfs/dbraw/zinc/87/34/37/193873437.db2.gz LXQCSZJGSMDNLU-WJGUHDJISA-N 0 0 320.421 3.581 1 30 DHEFRN CCCCCCCOc1ccc2c(c1)-c1nncn1CCO2 ZINC000053294343 183897072 /nfs/dbraw/zinc/89/70/72/183897072.db2.gz IYESRHLVQJIFTD-UHFFFAOYSA-N 0 0 301.390 3.687 1 30 DHEFRN C=C1CC[C@@H]2[C@@H](C)C(=O)CC[C@@]2(C)[C@@H]1C/C=C1/CCOC1=O ZINC000059588712 560082587 /nfs/dbraw/zinc/08/25/87/560082587.db2.gz CWFQQKKWAZIQRH-PVSLWFIESA-N 0 0 302.414 3.838 1 30 biogenic,in-vitro DHEFRN C=C[C@]1(C)CC[C@H]2C(=C[C@@H]3OC(=O)[C@@]4(C)C(=O)CC[C@@]2(C)[C@H]34)C1 ZINC000100780778 571833982 /nfs/dbraw/zinc/83/39/82/571833982.db2.gz MPHXYQVSOFGNEN-RUITUFGYSA-N 0 0 314.425 3.836 1 30 endogenous,in-man DHEFRN C=CCOc1nc(NCC)nc2c1C(C)(C)Cc1ccccc1-2 ZINC000095605781 185382758 /nfs/dbraw/zinc/38/27/58/185382758.db2.gz UAEWXUFBFXHSGR-UHFFFAOYSA-N 0 0 309.413 3.974 1 30 DHEFRN C=C[C@@]1(C)C=C[C@H]2C(=C1)[C@H](O)C[C@H]1[C@](C)(CO)CCC[C@]21C ZINC000096927019 185392117 /nfs/dbraw/zinc/39/21/17/185392117.db2.gz PWHHPARZCOJWOT-DWIKVQACSA-N 0 0 302.458 3.861 1 30 DHEFRN C[C@@H]1Cn2c(nc3c2C(=O)C=CC3=O)-c2ccc3ccccc3c21 ZINC000064531835 190703503 /nfs/dbraw/zinc/70/35/03/190703503.db2.gz FMUZSLNHBRXLAC-LLVKDONJSA-N 0 0 314.344 3.756 1 30 DHEFRN O/N=C(/c1ccc(Oc2cccc(F)c2)nc1)N1CCCCC1 ZINC000072101071 191036879 /nfs/dbraw/zinc/03/68/79/191036879.db2.gz QSXZJCVGRHJYIA-JZJYNLBNSA-N 0 0 315.348 3.635 1 30 DHEFRN CC(C)C1=CC(=O)C2=C(C(=O)C[C@@H]3C(C)(C)CCC[C@]23C)C1=O ZINC000085558174 290921312 /nfs/dbraw/zinc/92/13/12/290921312.db2.gz RHYFQBRFLJYSIH-QRWLVFNGSA-N 0 0 314.425 3.823 1 30 biogenic,in-vitro DHEFRN COC(=O)c1ccc(/C=N/c2cc(C)nn2-c2ccccc2)cc1 ZINC000001659622 180884934 /nfs/dbraw/zinc/88/49/34/180884934.db2.gz HKFLGFZCYVFDIQ-DEDYPNTBSA-N 0 0 319.364 3.718 1 30 DHEFRN C[C@H](Cc1c[nH]cn1)N=C(c1ccccc1)c1ccccc1O ZINC000005115948 181204985 /nfs/dbraw/zinc/20/49/85/181204985.db2.gz SBUFZXRNKJQHLD-YMVIQGDUSA-N 0 0 305.381 3.584 1 30 DHEFRN O=C1c2cc3ccccc3cc2O[C@]2(O)Oc3ccccc3C=C12 ZINC000005822851 181286822 /nfs/dbraw/zinc/28/68/22/181286822.db2.gz UXDPBIOUPVOTFT-HXUWFJFHSA-N 0 0 316.312 3.537 1 30 DHEFRN Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)cc1O ZINC000006257407 181323200 /nfs/dbraw/zinc/32/32/00/181323200.db2.gz RKPVWVMSFURBEQ-DJKKODMXSA-N 0 0 313.744 3.745 1 30 DHEFRN CC1=C[C@@H]2[C@@H](CC[C@@](C)(O)C=CCC(C)CC(=O)C1=O)C2(C)C ZINC000195211509 201358998 /nfs/dbraw/zinc/35/89/98/201358998.db2.gz DGENOXRJSTZHMV-GWMNFEPBSA-N 0 0 318.457 3.572 1 30 DHEFRN CC(C)C[C@H](C(=O)NCC#N)c1cncc(-c2ccccc2)c1 ZINC000013525568 181857912 /nfs/dbraw/zinc/85/79/12/181857912.db2.gz JIGGOBDMVDMNHC-SFHVURJKSA-N 0 0 307.397 3.518 1 30 DHEFRN CC(C)NC(=S)N=NC1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000013637725 181871180 /nfs/dbraw/zinc/87/11/80/181871180.db2.gz OOEFKSUBCJFNPE-FOCLMDBBSA-N 0 0 307.335 3.560 1 30 DHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)cc(C)c4[C@H]3CC[C@@]21C ZINC000017287223 182080941 /nfs/dbraw/zinc/08/09/41/182080941.db2.gz DNVMUVXCXXCYEH-SQAAOVBZSA-N 0 0 310.437 3.921 3 30 DHEFRN C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)/N=C/N(C)C ZINC000026952540 182459123 /nfs/dbraw/zinc/45/91/23/182459123.db2.gz PEMFHTBUVJUTTJ-PVVPSLMFSA-N 0 0 318.420 3.646 1 30 DHEFRN COc1cccc(/C=C2\CCc3cc(OC)c(OC)cc3C2=O)c1 ZINC000027526768 182475640 /nfs/dbraw/zinc/47/56/40/182475640.db2.gz IQVAIHHYJVAHAB-OQLLNIDSSA-N 0 0 324.376 3.925 1 30 DHEFRN N#Cc1cccc2c1CCc1ncc(-c3ccccc3)cc1[C@@H]2O ZINC000038882236 183012419 /nfs/dbraw/zinc/01/24/19/183012419.db2.gz NUCMIPIGENBCQI-OAQYLSRUSA-N 0 0 312.372 3.801 1 30 DHEFRN C=C[C@H]1CC(=O)c2c(Cl)cc(Cl)cc2N1C(=O)OC ZINC000040862243 183143742 /nfs/dbraw/zinc/14/37/42/183143742.db2.gz CWGKYBLELZGTEK-QMMMGPOBSA-N 0 0 300.141 3.707 1 30 DHEFRN Cc1ccc2sn(/N=C/c3cccc(Cl)c3)c(=O)c2c1 ZINC000040939105 183149817 /nfs/dbraw/zinc/14/98/17/183149817.db2.gz ANIUJWPVGLNBHS-RQZCQDPDSA-N 0 0 302.786 3.907 1 30 DHEFRN C[C@@]12CN(C(=O)c3ccc(Cl)cc3)[C@@]3(C#N)C[C@@H]1CC[C@@]23C ZINC000013153049 563379554 /nfs/dbraw/zinc/37/95/54/563379554.db2.gz IDUCJJJYTROYRN-HNONPPJISA-N 0 0 314.816 3.884 1 30 DHEFRN CCNc1ccc(/C=C2\Cc3cc(OC)c(O)cc3C2=O)cc1 ZINC000095564879 185380301 /nfs/dbraw/zinc/38/03/01/185380301.db2.gz PTPYQHDRNFLWRL-RIYZIHGNSA-N 0 0 309.365 3.655 1 30 DHEFRN O=C(/C=C/C(=O)c1cccc2c1CCCC2)Nc1ccccc1 ZINC000095590830 185381923 /nfs/dbraw/zinc/38/19/23/185381923.db2.gz XRFUSHFQDVERKO-BUHFOSPRSA-N 0 0 305.377 3.943 1 30 DHEFRN C=C1C(=O)n2c3ccccc3c3c2[C@H]2N(CCC[C@@]12CC)CC3 ZINC000096933988 185392763 /nfs/dbraw/zinc/39/27/63/185392763.db2.gz BYKPJQXMXVPGMZ-QUCCMNQESA-N 0 0 306.409 3.941 1 30 DHEFRN CCOP(=O)(OCC)C(C)(C)N(C)/C(F)=N/C(F)(F)F ZINC000017254594 190643054 /nfs/dbraw/zinc/64/30/54/190643054.db2.gz BLNPJABOSUBJNU-OVCLIPMQSA-N 0 0 322.239 3.766 1 30 DHEFRN CC(C)c1ccc(Oc2ncccc2/C(=N/O)N2CCC=N2)cc1 ZINC000072103843 191037189 /nfs/dbraw/zinc/03/71/89/191037189.db2.gz RMEFBUABZRJDQI-FXBPSFAMSA-N 0 0 324.384 3.825 1 30 DHEFRN C[C@@]12C=C[C@]3(C1)CC[C@H]1[C@](C)(CO)CC(=O)C(=O)[C@@]1(C)[C@@H]3CC2 ZINC000069481985 290925230 /nfs/dbraw/zinc/92/52/30/290925230.db2.gz MWGKQXUYBPDMTJ-ZPRVUSMLSA-N 0 0 316.441 3.789 1 30 biogenic,in-vitro DHEFRN CCCC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000073224353 191295834 /nfs/dbraw/zinc/29/58/34/191295834.db2.gz RYHGPWXDGZZLOM-XNTDXEJSSA-N 0 0 303.677 3.635 1 30 DHEFRN CC1=C/C(=N\NC(=S)NCCc2ccccc2)CC(C)(C)C1 ZINC000004979393 181183505 /nfs/dbraw/zinc/18/35/05/181183505.db2.gz WOZBNOZJIKZKLX-CAPFRKAQSA-N 0 0 315.486 3.816 3 30 DHEFRN CC#CCO[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000005853448 181289868 /nfs/dbraw/zinc/28/98/68/181289868.db2.gz YRNPOGBYCTWSFC-LBPRGKRZSA-N 0 0 319.666 3.657 1 30 DHEFRN O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccncc2)(C2CC2)N1 ZINC000005933644 181297912 /nfs/dbraw/zinc/29/79/12/181297912.db2.gz SIBNNEGLGGVEQO-SFHVURJKSA-N 0 0 323.783 3.527 1 30 DHEFRN O=C[C@H]1C(Cl)=Nc2nc3ccccc3n2[C@H]1c1ccccc1 ZINC000005939241 181298427 /nfs/dbraw/zinc/29/84/27/181298427.db2.gz FXYISUXJBAKDBA-DOMZBBRYSA-N 0 0 309.756 3.723 1 30 DHEFRN O=C[C@@H]1C(Cl)=Nc2nc3ccccc3n2[C@@H]1c1ccccc1 ZINC000005939185 181298470 /nfs/dbraw/zinc/29/84/70/181298470.db2.gz FXYISUXJBAKDBA-SWLSCSKDSA-N 0 0 309.756 3.723 1 30 DHEFRN C/C=C(\CCOS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)C ZINC000195478962 201393681 /nfs/dbraw/zinc/39/36/81/201393681.db2.gz DOUKSUOGVNCVSI-GIDUJCDVSA-N 0 0 312.507 3.914 1 30 DHEFRN O=c1c2ccccc2oc2cc(C#CC3(O)CCCCC3)ccc12 ZINC000012476896 181766396 /nfs/dbraw/zinc/76/63/96/181766396.db2.gz WQCISCNCZGQUAQ-UHFFFAOYSA-N 0 0 318.372 3.993 3 30 DHEFRN Cn1c2ccccc2c(=O)c2ccc(C#Cc3ccc(N)cc3)cc21 ZINC000015935055 182025280 /nfs/dbraw/zinc/02/52/80/182025280.db2.gz BTIIZQSTGLWZQW-UHFFFAOYSA-N 0 0 324.383 3.674 3 30 DHEFRN CC(C)OP(=O)(CN(C)/C(F)=N\C(F)(F)F)OC(C)C ZINC000017259216 182081044 /nfs/dbraw/zinc/08/10/44/182081044.db2.gz RLEPUBDMORFTMY-DHDCSXOGSA-N 0 0 322.239 3.764 1 30 DHEFRN Oc1ccc(C(=NNc2ccccc2)c2ccc(O)cc2)cc1 ZINC000027521515 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C=C(C)[C@@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(CO)=C/[C@@H]1O ZINC000017064617 182074329 /nfs/dbraw/zinc/07/43/29/182074329.db2.gz FLJAFHRJXPAASR-XVAYOCFSSA-N 0 0 320.473 3.916 1 30 DHEFRN C=C1CCc2occ(C)c2[C@@H]2[C@H]1C1=C(C[C@H](C)C1=O)[C@@H]1O[C@@]12C ZINC000017210548 182079830 /nfs/dbraw/zinc/07/98/30/182079830.db2.gz NYOZISPQGMMMQQ-SFNHOAFWSA-N 0 0 310.393 3.867 1 30 DHEFRN C=CCN1c2c(cc(-c3ccc(C#N)n3C)cc2F)C(C)(C)C1=O ZINC000029133041 182553672 /nfs/dbraw/zinc/55/36/72/182553672.db2.gz JKPGQTUCEOWUKN-UHFFFAOYSA-N 0 0 323.371 3.513 1 30 DHEFRN COC(=O)[C@H]1C(=O)C=C(Nc2ccccc2)C[C@H]1c1ccccc1 ZINC000040936469 183148892 /nfs/dbraw/zinc/14/88/92/183148892.db2.gz IUFQWGJYMXTSFX-PKOBYXMFSA-N 0 0 321.376 3.528 1 30 DHEFRN C=C[C@H](C#CC#C[C@H](O)CCCCCCCCC)OC(C)=O ZINC000043606074 183375240 /nfs/dbraw/zinc/37/52/40/183375240.db2.gz PRWWUYQDFKJMBM-RTBURBONSA-N 0 0 304.430 3.613 1 30 DHEFRN COc1cccc2c(NN=Cc3ccccc3[N+](=O)[O-])ccnc12 ZINC000045303159 183496482 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O=[N+]([O-])c1ccc(NC2=NCc3c4ccccc4[nH]c3S2)cc1 ZINC000096938437 185392987 /nfs/dbraw/zinc/39/29/87/185392987.db2.gz RYLMWWZHFLAZDQ-UHFFFAOYSA-N 0 0 324.365 3.959 1 30 DHEFRN CN1C(=O)CC[C@]2(C)[C@H]1CC[C@H]1[C@H]3CC[C@H](C#N)[C@]3(C)CC[C@@H]12 ZINC000169324064 197741609 /nfs/dbraw/zinc/74/16/09/197741609.db2.gz KGNLVHIAOVXXGW-UUKONUISSA-N 0 0 314.473 3.990 1 30 DHEFRN C=C/C(=N\c1ccc(C2=NNC(=O)C[C@H]2C)cc1)c1ccccc1 ZINC000103209203 185438460 /nfs/dbraw/zinc/43/84/60/185438460.db2.gz ADHSNNDBPUKXKS-DCKJRJMFSA-N 0 0 317.392 3.854 1 30 DHEFRN N#Cc1ccccc1[C@](O)(c1ccc(Cl)cc1)c1cccnc1 ZINC000072101224 191036586 /nfs/dbraw/zinc/03/65/86/191036586.db2.gz KBTGCSCDEWFJKS-IBGZPJMESA-N 0 0 320.779 3.891 1 30 DHEFRN N#Cc1ccccc1[C@@](O)(c1ccc(Cl)cc1)c1cccnc1 ZINC000072101223 191037002 /nfs/dbraw/zinc/03/70/02/191037002.db2.gz KBTGCSCDEWFJKS-LJQANCHMSA-N 0 0 320.779 3.891 1 30 DHEFRN O/N=C(/c1cccnc1Oc1ccccc1F)N1CCCCC1 ZINC000072182736 191072134 /nfs/dbraw/zinc/07/21/34/191072134.db2.gz FAAVCRCDIYTWGM-SILNSSARSA-N 0 0 315.348 3.635 1 30 DHEFRN C[C@@H]1CN1/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 ZINC000072184225 191072691 /nfs/dbraw/zinc/07/26/91/191072691.db2.gz AVZFPVWHSIGPKV-YYBPKFQDSA-N 0 0 319.364 3.867 1 30 DHEFRN C=C1[C@H]2C[C@@]3(CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]3[C@@H](O)C2)[C@H]1O ZINC000095910642 290919909 /nfs/dbraw/zinc/91/99/09/290919909.db2.gz CAFQISIWCGVCME-OAIGSRPTSA-N 0 0 304.474 3.917 1 30 biogenic,in-vitro DHEFRN CC(C)C1=CC2=C(C(=O)C1=O)C1=CC(=O)CC(C)(C)[C@@]1(C)C=C2 ZINC000085813810 290921326 /nfs/dbraw/zinc/92/13/26/290921326.db2.gz FDOUCWQEJJYQMH-FQEVSTJZSA-N 0 0 310.393 3.519 1 30 biogenic,in-vitro DHEFRN C=C[C@@](C)(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@H]1CC[C@H](O)[C@@]2(C)O ZINC000034515342 290920545 /nfs/dbraw/zinc/92/05/45/290920545.db2.gz BBYQYMNXQRGCRE-LGLDLRFUSA-N 0 0 324.505 3.668 1 30 biogenic,in-vitro DHEFRN COc1ccccc1[N+](=O)Cc1ccccc1OC(=S)[S-] ZINC000001659548 180885461 /nfs/dbraw/zinc/88/54/61/180885461.db2.gz GHLFVHKRLJNWKT-YBEGLDIGSA-N 0 0 319.407 3.550 1 30 DHEFRN N#Cc1ccc(Nc2nccc(Cc3c(F)cccc3F)n2)cc1 ZINC000073297764 191302722 /nfs/dbraw/zinc/30/27/22/191302722.db2.gz JJCXTMFZSPVFSV-UHFFFAOYSA-N 0 0 322.318 3.961 1 30 DHEFRN Oc1ccc(C=NNc2ccnc3cc(Cl)ccc32)c(O)c1 ZINC000004868373 181166330 /nfs/dbraw/zinc/16/63/30/181166330.db2.gz DDGSJRFLFFVFST-DJKKODMXSA-N 0 0 313.744 3.745 1 30 DHEFRN CC(=NN=c1[nH]c2ccccc2n1C)c1cc2ccccc2cn1 ZINC000005544312 181255199 /nfs/dbraw/zinc/25/51/99/181255199.db2.gz UXHLNOYNGJUBBR-LPYMAVHISA-N 0 0 315.380 3.958 1 30 DHEFRN C#C[C@]1(O)[C@H](F)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000005764477 181281707 /nfs/dbraw/zinc/28/17/07/181281707.db2.gz IFDRGXJMFGLUCN-NADOGSGZSA-N 0 0 314.400 3.561 1 30 DHEFRN C=CCO[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000005852694 181289846 /nfs/dbraw/zinc/28/98/46/181289846.db2.gz KPBUSSVGLFWJOB-LLVKDONJSA-N 0 0 307.655 3.820 1 30 DHEFRN CC(C)N(C[C@H](O)c1ccc(C#N)cc1)C(=O)Nc1ccccc1 ZINC000013437572 181849748 /nfs/dbraw/zinc/84/97/48/181849748.db2.gz ZQGCSQJVGUFRBL-SFHVURJKSA-N 0 0 323.396 3.534 1 30 DHEFRN N#CCOc1ccc(OCc2cccc(Cl)c2)cc1C=O ZINC000028222553 182512475 /nfs/dbraw/zinc/51/24/75/182512475.db2.gz WGNIALPMXYEHBC-UHFFFAOYSA-N 0 0 301.729 3.634 1 30 DHEFRN O=C1CCCCCCCCCCC=C2C[C@](CO)(CO1)CC2=O ZINC000028377270 182522127 /nfs/dbraw/zinc/52/21/27/182522127.db2.gz BNLPLGCMNYGJME-XLCPLWEUSA-N 0 0 322.445 3.712 1 30 DHEFRN O=C(/C=C/c1c(F)cccc1F)c1ccc(N2CC=CC2)cn1 ZINC000100101012 193794203 /nfs/dbraw/zinc/79/42/03/193794203.db2.gz BJPCBXUIPGTZBB-VQHVLOKHSA-N 0 0 312.319 3.632 1 30 DHEFRN COC(=O)c1cc(C)n(/C(=N\c2ccccc2)c2ccccc2)n1 ZINC000029320846 182559681 /nfs/dbraw/zinc/55/96/81/182559681.db2.gz ZHNBTTCXPBPLKW-ZZEZOPTASA-N 0 0 319.364 3.605 1 30 DHEFRN CC(=O)O[C@H]1C/C(=N/O)C(c2ccccc2)=C1c1ccccc1 ZINC000038927092 183012896 /nfs/dbraw/zinc/01/28/96/183012896.db2.gz QJKDXOHEUKVBOU-IMGOXIFKSA-N 0 0 307.349 3.763 1 30 DHEFRN Cc1ccccc1-c1cc(=O)c2c(o1)C(C)(C)C(=O)C(C)C2=O ZINC000040429100 183065906 /nfs/dbraw/zinc/06/59/06/183065906.db2.gz JXZAPJKDKZPIEA-UHFFFAOYSA-N 0 0 310.349 3.765 1 30 DHEFRN CON=C1c2ccccc2N=C1C1c2cccc(F)c2N(C)C1=O ZINC000040566941 183103723 /nfs/dbraw/zinc/10/37/23/183103723.db2.gz MWPNVABZSMJCTI-RCCKNPSSSA-N 0 0 323.327 3.508 1 30 DHEFRN C=C[C@H](OC(=O)NC(C)C)c1ccc(OC(=O)NC(C)C)cc1 ZINC000049069590 183710152 /nfs/dbraw/zinc/71/01/52/183710152.db2.gz NDZYGYGLYRXRFI-HNNXBMFYSA-N 0 0 320.389 3.545 1 30 DHEFRN CCC(CC)NC(=O)CO/N=C/c1ccc(Cl)cc1Cl ZINC000003321255 331479758 /nfs/dbraw/zinc/47/97/58/331479758.db2.gz XESXTYIREMVVGR-CAOOACKPSA-N 0 0 317.216 3.649 3 30 DHEFRN C=C1C[C@]2(CC[C@@H]3[C@@]4(C)CCC[C@]3(C)OC4=O)C[C@H]1CC[C@@H]2O ZINC000523042464 560029159 /nfs/dbraw/zinc/02/91/59/560029159.db2.gz YDBOBIOOOYMTMR-FUPFEQNASA-N 0 0 318.457 3.996 1 30 biogenic DHEFRN C=C1CCC(=C(C)C)C[C@H]1C=C1C(=O)CC(OC)C(=O)C1=O ZINC000070454034 560048674 /nfs/dbraw/zinc/04/86/74/560048674.db2.gz TYQHUFPWQVFVAS-ZDUSSCGKSA-N 0 0 302.370 3.563 1 30 biogenic,in-vitro DHEFRN CC1=C2C[C@H]3CC[C@H]4[C@H](CCCO)CC=C(C1=O)[C@@]24C3(C)C ZINC000085549693 560071854 /nfs/dbraw/zinc/07/18/54/560071854.db2.gz NGNVNQFIWMOBOP-SGWZHLPASA-N 0 0 300.442 3.903 1 30 biogenic,in-vitro DHEFRN C=C[C@]1(C)CC[C@H]2C(=C[C@@H]3OC(=O)[C@]4(C)C(=O)CC[C@@]2(C)[C@H]34)C1 ZINC000100780776 571834060 /nfs/dbraw/zinc/83/40/60/571834060.db2.gz MPHXYQVSOFGNEN-ULINXISOSA-N 0 0 314.425 3.836 1 30 endogenous,in-man DHEFRN C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3OC(=O)[C@]4(C)C[C@@H](O)C[C@@]2(C)[C@H]34)C1 ZINC000100780794 571834085 /nfs/dbraw/zinc/83/40/85/571834085.db2.gz VSXVHWPQGHHXGS-NQOFJFAASA-N 0 0 316.441 3.628 1 30 endogenous,in-man DHEFRN N#Cc1ccc(-c2ccc3c(c2)SC(=N)N2CCCN=C32)cc1 ZINC000095573232 185380444 /nfs/dbraw/zinc/38/04/44/185380444.db2.gz NGVDNMHICOLRSK-UHFFFAOYSA-N 0 0 318.405 3.718 1 30 DHEFRN N#Cc1ccc(-c2csc(N=NCc3ccncc3)n2)cc1 ZINC000095579991 185380893 /nfs/dbraw/zinc/38/08/93/185380893.db2.gz HCCHEOKGYJIUPO-GRSHGNNSSA-N 0 0 305.366 3.523 1 30 DHEFRN C#CCO/N=C/c1c(-c2ccc(C)cc2)nc2c(C)cccn12 ZINC000096922588 185391635 /nfs/dbraw/zinc/39/16/35/185391635.db2.gz GNWSGGYSDRPPID-DEDYPNTBSA-N 0 0 303.365 3.602 1 30 DHEFRN CC1=C2CC(C)(C)/C=C\[C@@H](O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O ZINC000096928264 185392126 /nfs/dbraw/zinc/39/21/26/185392126.db2.gz FFLMGYNAEJONJX-ZGTSNDPBSA-N 0 0 314.425 3.858 1 30 DHEFRN N#Cc1ccc([C@@](O)(c2ccc(Cl)cc2)c2cccnc2)cc1 ZINC000072103318 191037224 /nfs/dbraw/zinc/03/72/24/191037224.db2.gz MKMYQHZJDJYTSA-LJQANCHMSA-N 0 0 320.779 3.891 1 30 DHEFRN COc1cccc(OC)c1C(=O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000072109357 191037434 /nfs/dbraw/zinc/03/74/34/191037434.db2.gz LIHGJJIJNYTTFM-ZHACJKMWSA-N 0 0 313.309 3.508 1 30 DHEFRN CCOC(=O)c1c(CC)nc2ccccc2c1SCCC#N ZINC000084688257 192456288 /nfs/dbraw/zinc/45/62/88/192456288.db2.gz YCTROEIGQYPKLZ-UHFFFAOYSA-N 0 0 314.410 3.980 1 30 DHEFRN C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@@H]3O ZINC000095911208 290919913 /nfs/dbraw/zinc/91/99/13/290919913.db2.gz AMOBKAMJSKCUFH-PHUPPTAPSA-N 0 0 304.474 3.919 1 30 biogenic,in-vitro DHEFRN C=C[C@@]1(CO)CC[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1 ZINC000039091663 290920534 /nfs/dbraw/zinc/92/05/34/290920534.db2.gz VGHBPRLIBBSXGG-LQQYDMKDSA-N 0 0 320.473 3.894 1 30 biogenic,in-vitro DHEFRN C=C[C@]1(C)O[C@]2(C)CC[C@H]3[C@@](C)(CO)CCC[C@]3(C)[C@H]2C[C@H]1O ZINC000095910653 290920541 /nfs/dbraw/zinc/92/05/41/290920541.db2.gz FUHQGKBQKOYBIT-GAYLIBHVSA-N 0 0 322.489 3.686 1 30 biogenic,in-vitro DHEFRN Cc1cc2c(c3c1C(C)(C)CCC3)C(=O)C(=O)C1=C2OC[C@@H]1C ZINC000015169808 290925607 /nfs/dbraw/zinc/92/56/07/290925607.db2.gz MXBUDAJPBGIUNL-NSHDSACASA-N 0 0 310.393 3.752 1 30 biogenic,in-vitro DHEFRN CC(C)=CCc1c(OC[C@@H]2OC2(C)C)ccc2ccc(=O)oc21 ZINC000005158970 181212182 /nfs/dbraw/zinc/21/21/82/181212182.db2.gz XHFJLTKCCPBDNN-INIZCTEOSA-N 0 0 314.381 3.858 1 30 DHEFRN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc2ccccc2n1 ZINC000005831202 181287866 /nfs/dbraw/zinc/28/78/66/181287866.db2.gz WJYSFNUFWNKEOX-WSDLNYQXSA-N 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3.628 1 30 DHEFRN C=CCn1c(-c2ccc(OC)cc2C=O)cc2ccccc2c1=O ZINC000072114164 184930923 /nfs/dbraw/zinc/93/09/23/184930923.db2.gz FVUOHDUKTBSMKM-UHFFFAOYSA-N 0 0 319.360 3.676 1 30 DHEFRN C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@H]4[C@H]3CC[C@@]21CC ZINC000306122114 336397630 /nfs/dbraw/zinc/39/76/30/336397630.db2.gz PTHVTSMKEGKAHY-XXWVXFISSA-N 0 0 316.485 3.754 2 30 DHEFRN CCCCCCCCCCCC/C(=C/C(=O)[O-])CNC(N)=[NH2+] ZINC000085510511 560073967 /nfs/dbraw/zinc/07/39/67/560073967.db2.gz PHELLKPELVKCRR-SQFISAMPSA-N 0 0 311.470 3.582 1 30 biogenic,in-vitro DHEFRN COc1c(C)c2c(c(O)c1C/C=C(\C)CCCS)C(=O)OC2 ZINC000096911458 185391117 /nfs/dbraw/zinc/39/11/17/185391117.db2.gz BSPACZREVYORGO-UXBLZVDNSA-N 0 0 322.426 3.578 1 30 DHEFRN CC1(C)C[C@H](NC(=O)Nc2ccccc2)c2cc(C#N)ccc2O1 ZINC000013741500 190638930 /nfs/dbraw/zinc/63/89/30/190638930.db2.gz QHBCNJUBGVPHDU-INIZCTEOSA-N 0 0 321.380 3.982 1 30 DHEFRN COc1ccc2c(c1)CCC(=O)/C2=C/c1cc(OC)cc(OC)c1 ZINC000103068774 185430963 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N#Cc1ccc(-c2nnc(SCc3cccc(C#N)c3)o2)cc1 ZINC000096928745 185392379 /nfs/dbraw/zinc/39/23/79/185392379.db2.gz MURKSSDWTXTRLX-UHFFFAOYSA-N 0 0 318.361 3.772 1 30 DHEFRN CC1CCC(N/C(=N\O)c2cccnc2OCC(C)(C)C)CC1 ZINC000072183478 191071925 /nfs/dbraw/zinc/07/19/25/191071925.db2.gz HEVMOBXZSWZMAH-UHFFFAOYSA-N 0 0 319.449 3.811 1 30 DHEFRN C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(CO)[C@@H]1CCc1ccoc1 ZINC000034598206 290919417 /nfs/dbraw/zinc/91/94/17/290919417.db2.gz AGXJCNOBJWLHQO-YSTOQKLRSA-N 0 0 318.457 3.956 1 30 biogenic,in-vitro DHEFRN C=C1[C@@H](O)[C@@]23C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1CC3 ZINC000095910644 290919910 /nfs/dbraw/zinc/91/99/10/290919910.db2.gz LYIUHFZMUDDFHQ-BEZVJNGGSA-N 0 0 304.474 3.919 1 30 biogenic,in-vitro DHEFRN C#C/C=C(/c1ccc(OC)c(OC)c1)c1cc(OC)cc(OC)c1 ZINC000073164580 191286801 /nfs/dbraw/zinc/28/68/01/191286801.db2.gz DZQNMUJLJIRTDO-WSVATBPTSA-N 0 0 324.376 3.786 1 30 DHEFRN CN(/N=C/c1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1 ZINC000006375480 181335044 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C[C@]1(O)CC[C@H]2[C@@H]3CCC4C(=O)C(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C ZINC000031561765 182616751 /nfs/dbraw/zinc/61/67/51/182616751.db2.gz XMPHGFYWQPUCAG-XMUHMHRVSA-N 0 0 316.441 3.931 1 30 in-man DHEFRN N#Cc1ccc2c(c1)[C@H]1OCCC[C@@H]1[C@H](c1cccc(O)c1)N2 ZINC000036056311 182794691 /nfs/dbraw/zinc/79/46/91/182794691.db2.gz WMVGWPFTFAKDPZ-MNEFBYGVSA-N 0 0 306.365 3.898 2 30 DHEFRN C=C(C)[C@H]1Cc2c(ccc(C(=O)CCc3ccc(O)cc3)c2O)O1 ZINC000043010431 183327978 /nfs/dbraw/zinc/32/79/78/183327978.db2.gz VOGSGMTZZJCGMI-LJQANCHMSA-N 0 0 324.376 3.793 1 30 DHEFRN O=C1/C(=C/c2cccnc2F)CCC/C1=C\c1cccnc1F ZINC000058583021 184123707 /nfs/dbraw/zinc/12/37/07/184123707.db2.gz UJTDUXMJIZDTRD-DCIPZJNNSA-N 0 0 312.319 3.975 1 30 DHEFRN CC(C)C1=C[C@@]23CC[C@@H]4[C@]5(CCC[C@]4(C)CO[C@H]5O2)C3=CC1=O ZINC000066100918 184389027 /nfs/dbraw/zinc/38/90/27/184389027.db2.gz OUHYDBUWCBLVQF-LFAQGZIKSA-N 0 0 314.425 3.790 1 30 in-vitro DHEFRN C/C1=C\[C@@H](O)C[C@@]2(C)O[C@@H]2C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1 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/nfs/dbraw/zinc/39/14/31/185391431.db2.gz NRVHSKDWJRUPEJ-IBGZPJMESA-N 0 0 322.335 3.972 1 30 DHEFRN CCCCCCCOc1ccc2c(c1)SCc1n[nH]c(=O)n1-2 ZINC000096929619 185392251 /nfs/dbraw/zinc/39/22/51/185392251.db2.gz OCHAFPSBMURRMI-UHFFFAOYSA-N 0 0 319.430 3.516 1 30 DHEFRN CC1(C)C=C(NC(=O)Nc2ccccc2)c2cc(C#N)ccc2O1 ZINC000013741497 190638826 /nfs/dbraw/zinc/63/88/26/190638826.db2.gz ZCBLOVRYZFRZIB-UHFFFAOYSA-N 0 0 319.364 3.892 1 30 DHEFRN C[C@H](CO)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O ZINC000085873741 290924778 /nfs/dbraw/zinc/92/47/78/290924778.db2.gz PTFDPQKGHVJDFP-QROBEVECSA-N 0 0 316.441 3.616 1 30 biogenic,in-vitro DHEFRN S=C(N/N=C/c1cccc2ccccc12)NC1CCCCC1 ZINC000004209835 181085340 /nfs/dbraw/zinc/08/53/40/181085340.db2.gz OLROBEQQCLQTCL-CPNJWEJPSA-N 0 0 311.454 3.971 1 30 DHEFRN N#Cc1c(=O)c2c[nH]ccc-2nc1-c1ccc(-c2cccnc2)cc1 ZINC000073310347 191304193 /nfs/dbraw/zinc/30/41/93/191304193.db2.gz CSQMPZIBIWKOFR-UHFFFAOYSA-N 0 0 324.343 3.936 1 30 DHEFRN CC(C)Cc1cnc(C(=O)/C=C/c2ccc(N(C)C)cc2)cn1 ZINC000005834844 181287710 /nfs/dbraw/zinc/28/77/10/181287710.db2.gz IADGKFOBGSWQBI-JXMROGBWSA-N 0 0 309.413 3.637 1 30 DHEFRN CN(/N=C\c1ccnc2ccccc12)c1ccc([N+](=O)[O-])cc1 ZINC000005888755 181292760 /nfs/dbraw/zinc/29/27/60/181292760.db2.gz LFMAVESKFXYGNB-UNOMPAQXSA-N 0 0 306.325 3.613 1 30 DHEFRN CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C ZINC000027083677 182462193 /nfs/dbraw/zinc/46/21/93/182462193.db2.gz ZLZXUNHJWVLGTE-DLBZAZTESA-N 0 0 305.418 3.738 1 30 in-vivo DHEFRN O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000036175656 182807484 /nfs/dbraw/zinc/80/74/84/182807484.db2.gz PHZAKVRYDXRMRQ-WOJBJXKFSA-N 0 0 308.377 3.686 1 30 in-vivo DHEFRN C=C1CC/C=C(\C)CC[C@H]2[C@H]1COC(=O)[C@H]2CC/C=C/CO ZINC000036430967 182825339 /nfs/dbraw/zinc/82/53/39/182825339.db2.gz XPGKNDIUGKZTKO-HMEATOBQSA-N 0 0 304.430 3.797 1 30 DHEFRN CCc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c21 ZINC000040828633 183138526 /nfs/dbraw/zinc/13/85/26/183138526.db2.gz SXPOHHRAMKMEHU-UHFFFAOYSA-N 0 0 306.300 3.800 1 30 DHEFRN O=C1C2=Cc3ccccc3O[C@@H]2CC/C1=C\c1ccccc1O ZINC000040897185 183147443 /nfs/dbraw/zinc/14/74/43/183147443.db2.gz MUEAZARQGKQKKJ-FERCGXDMSA-N 0 0 304.345 3.983 1 30 DHEFRN Cc1cc(C#N)c2ncc(CSCCc3ccccc3)n2c1 ZINC000040939045 183149624 /nfs/dbraw/zinc/14/96/24/183149624.db2.gz IWKYBJJKNKOTKP-UHFFFAOYSA-N 0 0 307.422 3.990 1 30 DHEFRN Cc1cccc(NC(=O)c2ccc(-c3cccnc3)c(C#N)c2)n1 ZINC000040952594 183150983 /nfs/dbraw/zinc/15/09/83/183150983.db2.gz PPYNQJKVTBNACU-UHFFFAOYSA-N 0 0 314.348 3.576 1 30 DHEFRN Cc1ccc(CN=NC(=S)NCCc2ccccc2)s1 ZINC000013684039 525964107 /nfs/dbraw/zinc/96/41/07/525964107.db2.gz AWEXBSKWBSDLTD-GZTJUZNOSA-N 0 0 303.456 3.509 3 30 DHEFRN C=C1C[C@]2(CC[C@H]3[C@@]4(C)CCC[C@]3(C)OC4=O)C[C@H]1CC[C@@H]2O ZINC000523042467 560029150 /nfs/dbraw/zinc/02/91/50/560029150.db2.gz YDBOBIOOOYMTMR-JSQCUCEHSA-N 0 0 318.457 3.996 1 30 biogenic DHEFRN C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)/C(C)=C/C ZINC000014768868 560226120 /nfs/dbraw/zinc/22/61/20/560226120.db2.gz LQUPQVIPBLTZNW-OEXQGVITSA-N 0 0 300.354 3.777 1 30 biogenic,in-vitro DHEFRN N#Cc1ccc2c(c1)[C@H]1OCCC[C@@H]1[C@@H](c1cccc(O)c1)N2 ZINC000036056310 563892416 /nfs/dbraw/zinc/89/24/16/563892416.db2.gz WMVGWPFTFAKDPZ-LZQZEXGQSA-N 0 0 306.365 3.898 2 30 DHEFRN Brc1cccc2nc(C#Cc3ccccn3)ccc12 ZINC000095591106 185381991 /nfs/dbraw/zinc/38/19/91/185381991.db2.gz QUNXIQXRXOIXOR-UHFFFAOYSA-N 0 0 309.166 3.792 1 30 DHEFRN C=CCOc1ccccc1/C=C1\COc2cc(O)ccc2C1=O ZINC000096917529 185391467 /nfs/dbraw/zinc/39/14/67/185391467.db2.gz SDRJCWNOQPWWMR-GXDHUFHOSA-N 0 0 308.333 3.616 1 30 DHEFRN COC(=O)[C@@]1(C)CC[C@@H]2[C@@H](CCC3=CC(=O)C=C[C@@]32C)[C@@H]1C ZINC000169366122 197745947 /nfs/dbraw/zinc/74/59/47/197745947.db2.gz BOQHVHAJWGPUDE-DKWZOFSHSA-N 0 0 302.414 3.693 1 30 DHEFRN C=C1CC[C@@H]2[C@](C)(CO)CCC[C@@]2(O)[C@@H]1CCc1ccoc1 ZINC000036462185 290919469 /nfs/dbraw/zinc/91/94/69/290919469.db2.gz GHWVPMFSXMFAIQ-AKHDSKFASA-N 0 0 304.430 3.708 1 30 biogenic,in-vitro DHEFRN CCCCCCC[C@@H](O)C[C@@H](O)CCc1ccc(O)c(OC)c1 ZINC000070455573 290922237 /nfs/dbraw/zinc/92/22/37/290922237.db2.gz RLBBNYBPCMIQMG-SJORKVTESA-N 0 0 324.461 3.806 1 30 biogenic,in-vitro DHEFRN C[NH2+]C[C@H](/C=C/C(=O)[O-])CCCCCCCCC[C@@H](C)C=O ZINC000085510580 290922851 /nfs/dbraw/zinc/92/28/51/290922851.db2.gz XDMCDCJPOBKOCT-DCVVVBLRSA-N 0 0 311.466 3.809 1 30 biogenic,in-vitro DHEFRN CC(=O)n1cc([C@H]2OC(=O)C(C)C(=O)C2(C)C)c2ccccc21 ZINC000004197107 181084708 /nfs/dbraw/zinc/08/47/08/181084708.db2.gz DIUAJGUUDPHCKH-MRXNPFEDSA-N 0 0 313.353 3.758 1 30 DHEFRN C[C@@H](C#N)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O ZINC000073258815 191296940 /nfs/dbraw/zinc/29/69/40/191296940.db2.gz POZGWNVYHMBZTA-LBPRGKRZSA-N 0 0 323.783 3.725 1 30 DHEFRN C[C@H]1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2O ZINC000005923936 181296776 /nfs/dbraw/zinc/29/67/76/181296776.db2.gz ZMAJCXMARYPQHM-DBKKVMMFSA-N 0 0 318.457 3.694 1 30 DHEFRN N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ccc(Cl)cc1 ZINC000013680781 181878292 /nfs/dbraw/zinc/87/82/92/181878292.db2.gz NKKZUQQTYNSINY-SWLSCSKDSA-N 0 0 322.861 3.878 1 30 DHEFRN C=C1CCc2occ(C)c2[C@@H]2[C@H]1C1=C(C[C@@H](C)C1=O)[C@@H]1O[C@@]12C ZINC000017210545 182080182 /nfs/dbraw/zinc/08/01/82/182080182.db2.gz NYOZISPQGMMMQQ-ZFTUNRSASA-N 0 0 310.393 3.867 1 30 DHEFRN COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccsc1 ZINC000019774964 182147187 /nfs/dbraw/zinc/14/71/87/182147187.db2.gz YHMMQBANYPACLL-LBFFYKKLSA-N 0 0 303.383 3.729 1 30 DHEFRN C=C1C(=O)[C@]23C[C@H]1CC[C@]2(C)[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2CC3 ZINC000026275608 182436150 /nfs/dbraw/zinc/43/61/50/182436150.db2.gz JZONYWULSJTTAI-CZOCOAOWSA-N 0 0 314.425 3.814 1 30 biogenic DHEFRN N#CCCO[C@@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 ZINC000040506026 183085257 /nfs/dbraw/zinc/08/52/57/183085257.db2.gz TZEMTXLXISDYIT-LLVKDONJSA-N 0 0 320.654 3.547 1 30 DHEFRN C/C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)=N\O ZINC000040872667 183145645 /nfs/dbraw/zinc/14/56/45/183145645.db2.gz FGHPWYWFVQUZPC-XDHOZWIPSA-N 0 0 309.321 3.689 1 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ZINC000027555376 182478012 /nfs/dbraw/zinc/47/80/12/182478012.db2.gz DSTCVPUVJYLDNS-VGOFMYFVSA-N 0 0 310.349 3.540 1 30 DHEFRN CC(NCCc1ccccc1)=C1C(=O)O[C@H](c2ccccc2)C1=O ZINC000101755848 193840190 /nfs/dbraw/zinc/84/01/90/193840190.db2.gz HTHDSCZCOSPQCU-KNGGAZFVSA-N 0 0 321.376 3.800 1 30 DHEFRN CCCCCCCCC[C@H](O)[C@H](CO)NC(=O)CCCCC ZINC000043335090 183355840 /nfs/dbraw/zinc/35/58/40/183355840.db2.gz LXEKFXULYBCMPM-IRXDYDNUSA-N 0 0 315.498 3.545 1 30 DHEFRN C=C[C@H](C#CC#C[C@@H](O)CCCCCCCCC)OC(C)=O ZINC000043606073 183375582 /nfs/dbraw/zinc/37/55/82/183375582.db2.gz PRWWUYQDFKJMBM-RBUKOAKNSA-N 0 0 304.430 3.613 1 30 biogenic,in-vitro DHEFRN Cc1ccc2oc(=O)c(CC(=O)c3ccccc3Cl)nc2c1 ZINC000102409443 193884235 /nfs/dbraw/zinc/88/42/35/193884235.db2.gz OXJSUXDINNMZEH-ZROIWOOFSA-N 0 0 313.740 3.746 1 30 DHEFRN COCCNC(=S)N=NC1C(=O)Nc2c1cc(C)cc2C ZINC000102675193 193915163 /nfs/dbraw/zinc/91/51/63/193915163.db2.gz ZDLUDHAOMGAVFZ-ZCXUNETKSA-N 0 0 306.391 3.506 1 30 DHEFRN 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