smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(COc2ccccc2)nnc1SCC(=O)N1CCN(C)CC1 ZINC000408556181 231058922 /nfs/dbraw/zinc/05/89/22/231058922.db2.gz IXQOQZPPNSEITI-UHFFFAOYSA-N 0 0 375.498 1.743 40 0 GDABRN COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 ZINC000408611499 231080084 /nfs/dbraw/zinc/08/00/84/231080084.db2.gz XEHGOKWNPIOELA-UHFFFAOYSA-N 0 0 394.449 1.637 40 0 GDABRN CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(C)CC1 ZINC000408556261 231060478 /nfs/dbraw/zinc/06/04/78/231060478.db2.gz JHPCGCDCOUPKOD-UHFFFAOYSA-N 0 0 393.488 1.882 40 0 GDABRN COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C)cc1 ZINC000408592013 231071312 /nfs/dbraw/zinc/07/13/12/231071312.db2.gz NDEGUNRTNHSZJV-UHFFFAOYSA-N 0 0 378.450 1.937 40 0 GDABRN COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1Cl ZINC000408595633 231073440 /nfs/dbraw/zinc/07/34/40/231073440.db2.gz SKTRQMYOASBXFH-GFCCVEGCSA-N 0 0 392.905 1.804 40 0 GDABRN COC[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC ZINC000408701955 231098188 /nfs/dbraw/zinc/09/81/88/231098188.db2.gz IBYSUKVHSCWUKA-CQSZACIVSA-N 0 0 384.498 1.881 40 0 GDABRN CCc1ccc(CNC(=O)c2ccccc2NC(=O)C(=O)NC[C@@H](C)O)cc1 ZINC000408709973 529650694 /nfs/dbraw/zinc/65/06/94/529650694.db2.gz JTMLDXKDBDAYAO-CQSZACIVSA-N 0 0 383.448 1.615 40 0 GDABRN CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1 ZINC000408604190 529895487 /nfs/dbraw/zinc/89/54/87/529895487.db2.gz LIXUXQDLDYFWSM-CYBMUJFWSA-N 0 0 378.450 1.687 40 0 GDABRN CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1 ZINC000408593229 529917928 /nfs/dbraw/zinc/91/79/28/529917928.db2.gz LXSAUVVAEUCWJO-LBPRGKRZSA-N 0 0 391.449 1.959 40 0 GDABRN CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)COC)c(Cl)c1 ZINC000007604527 530546448 /nfs/dbraw/zinc/54/64/48/530546448.db2.gz SIWKFIQNBVZUBC-LBPRGKRZSA-N 0 0 392.905 1.948 40 0 GDABRN O=C(NCCCO)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 ZINC000002237151 530531860 /nfs/dbraw/zinc/53/18/60/530531860.db2.gz PYXGTGGQEJLRFR-LLVKDONJSA-N 0 0 395.308 1.893 40 0 GDABRN O=S(=O)(NC1CCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000001362926 530532278 /nfs/dbraw/zinc/53/22/78/530532278.db2.gz UJXXGIKODYPAKI-UHFFFAOYSA-N 0 0 388.511 1.319 40 0 GDABRN Cc1ccc(S(=O)(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c(C)c1 ZINC000007216146 530545060 /nfs/dbraw/zinc/54/50/60/530545060.db2.gz DUKYGGFJHNDYQK-HZPDHXFCSA-N 0 0 387.523 1.660 40 0 GDABRN O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)Nc1nccs1 ZINC000012468634 530555749 /nfs/dbraw/zinc/55/57/49/530555749.db2.gz BNVHRRCMLSGXHC-UHFFFAOYSA-N 0 0 376.423 1.621 40 0 GDABRN Cn1cc(Cl)c(C(=O)N2CCC(c3ncccc3S(C)(=O)=O)CC2)n1 ZINC000019289991 530567460 /nfs/dbraw/zinc/56/74/60/530567460.db2.gz UPRUKNBSXPVRAD-UHFFFAOYSA-N 0 0 382.873 1.892 40 0 GDABRN Cc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1Br ZINC000022402122 530572682 /nfs/dbraw/zinc/57/26/82/530572682.db2.gz OVZCSLSZBMMEJJ-UHFFFAOYSA-N 0 0 395.305 1.422 40 0 GDABRN CCS(=O)(=O)N(C)CC(=O)Nc1ccc(I)cc1 ZINC000175686323 530669021 /nfs/dbraw/zinc/66/90/21/530669021.db2.gz SKQAZCPNTLZXGW-UHFFFAOYSA-N 0 0 382.223 1.511 40 0 GDABRN CCOC(=O)Nc1ccc(S(=O)(=O)NCCSc2n[nH]c(C)n2)cc1 ZINC000222998579 531028393 /nfs/dbraw/zinc/02/83/93/531028393.db2.gz PWAKRILMKGFHRM-UHFFFAOYSA-N 0 0 385.471 1.752 40 0 GDABRN O=S(=O)(c1ccc(Cl)c(Cl)c1)N(CCO)[C@@H]1CCS(=O)(=O)C1 ZINC000575425629 532013818 /nfs/dbraw/zinc/01/38/18/532013818.db2.gz VCVABYGLARSJGW-SECBINFHSA-N 0 0 388.294 1.164 40 0 GDABRN CN(C)C(=S)S(=O)(=O)CCCCCCS(=O)(=O)C(=S)N(C)C ZINC000001570681 203914764 /nfs/dbraw/zinc/91/47/64/203914764.db2.gz CWDBEAUILQZFGT-UHFFFAOYSA-N 0 0 388.602 1.069 40 0 GDABRN COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc[nH]3)c(=O)n12 ZINC000002800619 203964937 /nfs/dbraw/zinc/96/49/37/203964937.db2.gz MCXZMFUSAULPIE-DMHOZXGXSA-N 0 0 395.440 1.187 40 0 GDABRN C[C@H]1Cc2cc(O)ccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 ZINC000003644963 204017508 /nfs/dbraw/zinc/01/75/08/204017508.db2.gz ARPVNNMMMDXBBF-VIFPVBQESA-N 0 0 381.841 1.789 40 0 in-vitro GDABRN CC(=O)O[C@H]1[C@H](OCc2ccccc2)O[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000003843084 204019690 /nfs/dbraw/zinc/01/96/90/204019690.db2.gz HJEZYHYUFLWLLL-MTSPLVIDSA-N 0 0 380.393 1.743 40 0 GDABRN O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCc1ccc(Cl)cc1 ZINC000004846587 204082377 /nfs/dbraw/zinc/08/23/77/204082377.db2.gz JTQIDPDSCJPWDZ-UHFFFAOYSA-N 0 0 378.837 1.843 40 0 GDABRN OC([C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O)[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O ZINC000004403240 204044405 /nfs/dbraw/zinc/04/44/05/204044405.db2.gz CRZDEJKBLBCLAU-SFNWUZTBSA-N 0 0 388.416 1.298 40 0 GDABRN CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N1CCN(Cc2ccccc2)CC1 ZINC000035310881 204164930 /nfs/dbraw/zinc/16/49/30/204164930.db2.gz LANBPWVUEXRLFD-LJQANCHMSA-N 0 0 386.500 1.751 40 0 GDABRN CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc43)cc2)CC1 ZINC000035313691 204166564 /nfs/dbraw/zinc/16/65/64/204166564.db2.gz AMIFKODWCMCILQ-UHFFFAOYSA-N 0 0 385.489 1.826 40 0 GDABRN CCCCCC(=O)O[C@@H]1C=C(CO)[C@@](O)(CO)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12 ZINC000035464558 204227864 /nfs/dbraw/zinc/22/78/64/204227864.db2.gz PBKUOHTZGOWWBK-JSCGBJRHSA-N 0 0 384.513 1.938 40 0 biogenic,in-vitro GDABRN O=C(OC[C@@]1(O)[C@@H](O)C=C[C@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 ZINC000035457594 204228054 /nfs/dbraw/zinc/22/80/54/204228054.db2.gz AWCUZBLYCWUTRL-RYLXDESZSA-N 0 0 384.384 1.092 40 0 biogenic,in-man GDABRN CC(=O)N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 ZINC000036369541 204320733 /nfs/dbraw/zinc/32/07/33/204320733.db2.gz CCHVSRKQKHYREL-VCISIXFPSA-N 0 0 376.497 1.436 40 0 GDABRN CCCNS(=O)(=O)c1cc(C(=O)N2CCN(C)CC2)ccc1N1CCCC1 ZINC000010009916 204328759 /nfs/dbraw/zinc/32/87/59/204328759.db2.gz NFODWZRVHQDSTR-UHFFFAOYSA-N 0 0 394.541 1.363 40 0 GDABRN CCSc1nnc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)s1 ZINC000010046059 204329764 /nfs/dbraw/zinc/32/97/64/204329764.db2.gz WLMFWGJOENUPDJ-UHFFFAOYSA-N 0 0 398.491 1.823 40 0 GDABRN C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CCN(c3nccs3)CC1)C2=O ZINC000010269679 204332866 /nfs/dbraw/zinc/33/28/66/204332866.db2.gz CFUXUMHWDDGVBW-FZKQIMNGSA-N 0 0 391.497 1.292 40 0 GDABRN CCCn1ncc(C)c1NC(=O)Cn1nc2c3ccccc3nc(C)n2c1=O ZINC000012145001 204375517 /nfs/dbraw/zinc/37/55/17/204375517.db2.gz ZYPQPVVRMXAPHK-UHFFFAOYSA-N 0 0 379.424 1.906 40 0 GDABRN O=C(Cc1ccccc1F)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1 ZINC000012142833 204375807 /nfs/dbraw/zinc/37/58/07/204375807.db2.gz VLRPWEAYDMXZEP-UHFFFAOYSA-N 0 0 381.411 1.974 40 0 GDABRN CS(=O)(=O)c1cncnc1[C@H]1CCCN(C(=O)c2cccc3nccnc32)C1 ZINC000012154740 204376485 /nfs/dbraw/zinc/37/64/85/204376485.db2.gz BZWAZZJEIXLJRQ-ZDUSSCGKSA-N 0 0 397.460 1.843 40 0 GDABRN Cn1nc(C(=O)N[C@H]2C[C@@]3(CCC(=O)N(C)CC3)Oc3ccccc32)ccc1=O ZINC000012337189 204398498 /nfs/dbraw/zinc/39/84/98/204398498.db2.gz PIXSDNLGNMMVSR-KKSFZXQISA-N 0 0 396.447 1.415 40 0 GDABRN CC(C)c1cc(C(=O)NCCS(=O)(=O)N2CCCC[C@@H]2C)nc2ncnn21 ZINC000019496397 204645935 /nfs/dbraw/zinc/64/59/35/204645935.db2.gz ZDTPCJRCMSXXTF-ZDUSSCGKSA-N 0 0 394.501 1.182 40 0 GDABRN CCc1nn(C)c(C(=O)N[C@H]2CCCN(c3ncc4c(n3)CCOC4)C2)c1C ZINC000019521054 204648469 /nfs/dbraw/zinc/64/84/69/204648469.db2.gz OJZWQIPGZGYVLU-HNNXBMFYSA-N 0 0 384.484 1.552 40 0 GDABRN Cc1ccnn1CCC(=O)N1[C@@H]2CC[C@H]1Cc1nc3ccccc3c(=O)n1C2 ZINC000019238389 204633079 /nfs/dbraw/zinc/63/30/79/204633079.db2.gz OKQFUFNCVDWJRN-JKSUJKDBSA-N 0 0 377.448 1.907 40 0 GDABRN CC(C)N1C[C@H](c2cc(N(C)C)nc(CN(C)C(=O)c3ccccn3)n2)CC1=O ZINC000019701004 204672153 /nfs/dbraw/zinc/67/21/53/204672153.db2.gz FOPZUBSWEXEWDK-OAHLLOKOSA-N 0 0 396.495 1.934 40 0 GDABRN Cc1ncc(C(=O)N2CCOCC2)c(CCNC(=O)c2cc3ccccc3o2)n1 ZINC000019697445 204672368 /nfs/dbraw/zinc/67/23/68/204672368.db2.gz JVDPDNJZOOEUAD-UHFFFAOYSA-N 0 0 394.431 1.976 40 0 GDABRN CCn1c2ccc(NC(=O)Cn3nc(-c4ccco4)cc(N)c3=O)cc2oc1=O ZINC000019524261 204650398 /nfs/dbraw/zinc/65/03/98/204650398.db2.gz CTAFSRLNWYFRIY-UHFFFAOYSA-N 0 0 395.375 1.652 40 0 GDABRN Cc1noc(C)c1Cc1c(C)onc1C(=O)NCCC(=O)N1CCOCC1 ZINC000019580970 204660699 /nfs/dbraw/zinc/66/06/99/204660699.db2.gz KWGITOBZBKUUAM-UHFFFAOYSA-N 0 0 376.413 1.157 40 0 GDABRN CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc(OC)cc2)ccc1OC ZINC000023603874 204809813 /nfs/dbraw/zinc/80/98/13/204809813.db2.gz RFXQFESLDHGYOT-UHFFFAOYSA-N 0 0 378.450 1.884 40 0 GDABRN Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000024463114 204821684 /nfs/dbraw/zinc/82/16/84/204821684.db2.gz UZLLXJZUCFXPKI-UHFFFAOYSA-N 0 0 382.507 1.869 40 0 GDABRN CC(C)OCCCNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1 ZINC000038858691 205040973 /nfs/dbraw/zinc/04/09/73/205040973.db2.gz BDUMNHHZMUVFDK-OAHLLOKOSA-N 0 0 390.889 1.798 40 0 GDABRN O=C(Nc1ccc([C@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2CO)cc1)C1CC1 ZINC000072321233 205031411 /nfs/dbraw/zinc/03/14/11/205031411.db2.gz OADDDFCOMFLVHN-UYAOXDASSA-N 0 0 381.432 1.891 40 0 biogenic,in-vitro GDABRN COc1ccc(OC[C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000038753460 205036992 /nfs/dbraw/zinc/03/69/92/205036992.db2.gz MYTYBPLDOCZMBT-CABCVRRESA-N 0 0 399.513 1.097 40 0 GDABRN COCc1nn2c(nnc3c2ccn(C(N)=S)c3=O)c1-c1ccc(F)cc1 ZINC000040392267 205063054 /nfs/dbraw/zinc/06/30/54/205063054.db2.gz UREAKENICFOPLV-UHFFFAOYSA-N 0 0 384.396 1.483 40 0 GDABRN CN(CC(=O)NC[C@@H]1COc2ccccc2O1)S(=O)(=O)c1ccccc1 ZINC000044711726 205086880 /nfs/dbraw/zinc/08/68/80/205086880.db2.gz UYLMNFSJLLNBBZ-CQSZACIVSA-N 0 0 376.434 1.263 40 0 GDABRN CC(C)Oc1cccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000053357907 205136109 /nfs/dbraw/zinc/13/61/09/205136109.db2.gz KUYSSNRBLPTVMH-UHFFFAOYSA-N 0 0 388.445 1.935 40 0 GDABRN CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)O[C@@H]1CC(=O)NC1=O ZINC000064219619 205188268 /nfs/dbraw/zinc/18/82/68/205188268.db2.gz ZYBRHYZYBOSHOC-UONOGXRCSA-N 0 0 392.408 1.895 40 0 GDABRN CC[C@@H](Cn1c(=O)oc2cccnc21)NC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000072324978 205325278 /nfs/dbraw/zinc/32/52/78/205325278.db2.gz KKTNDRQSRBHSAO-NSHDSACASA-N 0 0 379.376 1.435 40 0 GDABRN COc1ncc(C2(O)CCN(C(=O)c3sc(C)nc3C)CC2)c(OC)n1 ZINC000072337531 205327958 /nfs/dbraw/zinc/32/79/58/205327958.db2.gz CHWSZFGMSRSFMY-UHFFFAOYSA-N 0 0 378.454 1.691 40 0 GDABRN O=C(CN1CCC(n2nnn(-c3cccs3)c2=O)CC1)NC1CCCCC1 ZINC000072335776 205328037 /nfs/dbraw/zinc/32/80/37/205328037.db2.gz BDNPGYRWSUUVFN-UHFFFAOYSA-N 0 0 390.513 1.576 40 0 GDABRN O=C(CN[C@@H]1C=CS(=O)(=O)C1)N[C@@H](Cc1ccsc1)c1ccccn1 ZINC000072341799 205328080 /nfs/dbraw/zinc/32/80/80/205328080.db2.gz RBFWTOIBFUWOHX-ZBFHGGJFSA-N 0 0 377.491 1.443 40 0 GDABRN C[C@H](C(=O)NCCn1c(=O)oc2cccnc21)c1n[nH]c(=O)c2ccccc21 ZINC000072343064 205329557 /nfs/dbraw/zinc/32/95/57/205329557.db2.gz FYYBAKIAGLPPLV-NSHDSACASA-N 0 0 379.376 1.146 40 0 GDABRN Nc1ncc(-c2cccc(F)c2)c([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)n1 ZINC000072346118 205329585 /nfs/dbraw/zinc/32/95/85/205329585.db2.gz QRVMJRPXKZBQIV-MRXNPFEDSA-N 0 0 399.470 1.903 40 0 GDABRN CS(=O)(=O)NCC(=O)N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1 ZINC000072362978 205335727 /nfs/dbraw/zinc/33/57/27/205335727.db2.gz WEQZJDOTCATOSP-AWEZNQCLSA-N 0 0 390.465 1.524 40 0 GDABRN O=C(COc1ccccc1)N1CCC[C@H](c2cc(C(=O)N3CCOCC3)n[nH]2)C1 ZINC000072380652 205339048 /nfs/dbraw/zinc/33/90/48/205339048.db2.gz ZEJJNGQGRMQNMY-INIZCTEOSA-N 0 0 398.463 1.667 40 0 GDABRN Cc1cc(C(=O)N2CC[C@@H]3Oc4ccccc4S(=O)(=O)N(C)[C@H]3CC2)no1 ZINC000096145713 205531569 /nfs/dbraw/zinc/53/15/69/205531569.db2.gz ZRPBYXMFQWOEDF-GJZGRUSLSA-N 0 0 391.449 1.669 40 0 GDABRN CC(C)C(=O)N1C[C@H]2C[C@H]3[C@@](CN(Cc4cccc(Cl)c4)S3(=O)=O)(C1)O2 ZINC000096145982 205532052 /nfs/dbraw/zinc/53/20/52/205532052.db2.gz BILIUKGSZLIKNL-RYRKJORJSA-N 0 0 398.912 1.880 40 0 GDABRN CN(C)C(=O)N1CCN(c2ccc3ccc(C(=O)N4CCOCC4)cn32)CC1 ZINC000096156051 205536728 /nfs/dbraw/zinc/53/67/28/205536728.db2.gz HVLYZZMGMWIZAU-UHFFFAOYSA-N 0 0 385.468 1.215 40 0 GDABRN Cc1occc1C(=O)N1CCC2(CC1)O[C@H](C(=O)NCC1CC1)Cn1ccnc12 ZINC000096243598 205548944 /nfs/dbraw/zinc/54/89/44/205548944.db2.gz JNJUNFPCLVAQSV-KRWDZBQOSA-N 0 0 398.463 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209076928 /nfs/dbraw/zinc/07/69/28/209076928.db2.gz WVQAGTSUQWWGSK-IBGZPJMESA-N 0 0 396.426 1.788 40 0 GDABRN Cc1nc([C@H]([C@@H]2CCC[NH2+]C2)n2cc(C(=O)[O-])ccc2=O)sc1CCO ZINC000257339950 209078100 /nfs/dbraw/zinc/07/81/00/209078100.db2.gz ZDWYQTZUGMSUNJ-WBMJQRKESA-N 0 0 377.466 1.435 40 0 GDABRN Cc1nn(C)cc1CN1CCO[C@@](COc2cccc(Cl)c2)(CC(N)=O)C1 ZINC000257336909 209079358 /nfs/dbraw/zinc/07/93/58/209079358.db2.gz YQNKFIACZQTZSU-IBGZPJMESA-N 0 0 392.887 1.907 40 0 GDABRN O=C1C[C@H](NNS(=O)(=O)c2ccc(Cl)cc2)C(=O)N1c1ccccc1 ZINC000261526732 209083363 /nfs/dbraw/zinc/08/33/63/209083363.db2.gz IEHYKBGGTQTHHW-AWEZNQCLSA-N 0 0 379.825 1.455 40 0 GDABRN COc1ccc(S(=O)(=O)N2CCC[C@H](c3nn(C)c4nccnc34)C2)cc1 ZINC000072393897 222252540 /nfs/dbraw/zinc/25/25/40/222252540.db2.gz KHCMCPWYNGDNOO-ZDUSSCGKSA-N 0 0 387.465 1.940 40 0 GDABRN O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCCO ZINC000409360319 534627262 /nfs/dbraw/zinc/62/72/62/534627262.db2.gz ZXHUIATZHNNMLA-UHFFFAOYSA-N 0 0 390.889 1.438 40 0 GDABRN CC(C)c1ccc(N(CC(=O)NCCCN2CCOCC2)S(C)(=O)=O)cc1 ZINC000408607395 528108040 /nfs/dbraw/zinc/10/80/40/528108040.db2.gz LWVHVJGHROUHRW-UHFFFAOYSA-N 0 0 397.541 1.415 40 0 GDABRN CCOC(=O)c1ccc(NC(=O)C(=O)NCC(=O)Nc2cccc(C)c2)cc1 ZINC000408555992 528229054 /nfs/dbraw/zinc/22/90/54/528229054.db2.gz YNJYFIZETGVQFX-UHFFFAOYSA-N 0 0 383.404 1.865 40 0 GDABRN CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)COC)C2)cc1C ZINC000408592803 528576619 /nfs/dbraw/zinc/57/66/19/528576619.db2.gz LUEYDTHTLMYOJB-CVEARBPZSA-N 0 0 398.525 1.946 40 0 GDABRN O=C(Cc1ccccc1)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3nccs3)C2)C1 ZINC000514290068 560030879 /nfs/dbraw/zinc/03/08/79/560030879.db2.gz SFVNPLVFLJFMRN-QZTJIDSGSA-N 0 0 398.532 1.218 40 0 biogenic,in-vitro GDABRN O=C(Cc1ccccc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3)C2)C1 ZINC000514288913 560033978 /nfs/dbraw/zinc/03/39/78/560033978.db2.gz GZZIMCNFQDOANM-FCHUYYIVSA-N 0 0 391.515 1.761 40 0 biogenic,in-vitro GDABRN COCCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(NC(=O)c2ccco2)c1=O 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222754458 /nfs/dbraw/zinc/75/44/58/222754458.db2.gz BEVRUJDXXSATRR-IBGZPJMESA-N 0 0 384.480 1.487 40 0 GDABRN CCn1nccc1-c1nccnc1C[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000257241986 222761250 /nfs/dbraw/zinc/76/12/50/222761250.db2.gz IANXRVRHOAFJNN-AWEZNQCLSA-N 0 0 378.502 1.421 40 0 GDABRN Cc1nc([C@H]2CCCN(C(=O)C(C)C)C2)nc(C)c1CC(=O)N1CCOCC1 ZINC000257246663 222763105 /nfs/dbraw/zinc/76/31/05/222763105.db2.gz IVECNVCRHKBUON-KRWDZBQOSA-N 0 0 388.512 1.857 40 0 GDABRN O=C(Cc1ccco1)N1CCO[C@@H](c2cn3c(cccc3N3CCOCC3)n2)C1 ZINC000306136485 222801232 /nfs/dbraw/zinc/80/12/32/222801232.db2.gz PUQVMZXAPSUTRM-GOSISDBHSA-N 0 0 396.447 1.907 40 0 GDABRN Cc1ccc(Cn2nc3n(c(=O)c2=O)C[C@H]2CN(C(=O)c4ccoc4)C[C@H]32)cc1 ZINC000306133907 222799616 /nfs/dbraw/zinc/79/96/16/222799616.db2.gz MYZCXWVCJWDEOJ-SJORKVTESA-N 0 0 392.415 1.224 40 0 GDABRN Cc1cc(C(=O)N2C[C@@H]3CN(Cc4csc(C)n4)S(=O)(=O)[C@@H]3C2)no1 ZINC000306143084 222804547 /nfs/dbraw/zinc/80/45/47/222804547.db2.gz XTCYJLYYTPBPJZ-BXUZGUMPSA-N 0 0 382.467 1.034 40 0 GDABRN CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(OC)cc1OC ZINC000575426566 532013954 /nfs/dbraw/zinc/01/39/54/532013954.db2.gz VUVDMIRGGRVGTA-HNNXBMFYSA-N 0 0 377.484 1.292 40 0 GDABRN O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1CC[C@H]2N(CCc2ccccc2)C1=O ZINC000001850188 212259461 /nfs/dbraw/zinc/25/94/61/212259461.db2.gz FHXJACAYPLIWIC-MSOLQXFVSA-N 0 0 376.416 1.719 40 0 GDABRN CCn1c2ccccc2n2c1nn(CC(=O)N1CCc3ccccc31)c(=O)c2=O ZINC000001332655 212237169 /nfs/dbraw/zinc/23/71/69/212237169.db2.gz QHPPPLSRYJNKQC-UHFFFAOYSA-N 0 0 389.415 1.420 40 0 GDABRN CC(=O)N[C@@H]1[C@@H](Oc2cccc3ccccc32)O[C@H]2COC(C)(C)O[C@H]2[C@H]1O ZINC000000730297 212179541 /nfs/dbraw/zinc/17/95/41/212179541.db2.gz HIMGRAHFJJIWAE-FSGKZVOOSA-N 0 0 387.432 1.961 40 0 GDABRN CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(C(=O)CCc3ccccc3)CCN21 ZINC000253401042 212136213 /nfs/dbraw/zinc/13/62/13/212136213.db2.gz MJLSZCHNECOOPI-KRWDZBQOSA-N 0 0 379.526 1.186 40 0 biogenic,in-vitro GDABRN COCCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000005059345 212116494 /nfs/dbraw/zinc/11/64/94/212116494.db2.gz UQJDNLOGYNGANB-UHFFFAOYSA-N 0 0 390.461 1.579 40 0 GDABRN CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C ZINC000027914666 212109944 /nfs/dbraw/zinc/10/99/44/212109944.db2.gz FGQFRUWCPYLLKN-UHFFFAOYSA-N 0 0 388.449 1.136 40 0 GDABRN CC(=O)OC1[C@H](OC(C)=O)C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1OC(C)=O ZINC000028539515 212109742 /nfs/dbraw/zinc/10/97/42/212109742.db2.gz AUNPERUBYSBROV-GJZGRUSLSA-N 0 0 397.767 1.008 40 0 GDABRN COc1cc(Nc2cc(-c3ccccn3)nc(N[C@H](C)CO)n2)cc(OC)c1 ZINC000328971639 212090515 /nfs/dbraw/zinc/09/05/15/212090515.db2.gz DQVKSLNGIWGBOD-CYBMUJFWSA-N 0 0 381.436 1.936 40 0 GDABRN C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)NC1CCCCC1 ZINC000008197144 221030711 /nfs/dbraw/zinc/03/07/11/221030711.db2.gz DUYIBULRBXHDGO-HNNXBMFYSA-N 0 0 396.509 1.924 40 0 GDABRN CCn1cc([C@H]2C[C@H](C(=O)NCc3cccs3)N(C)S(=O)(=O)N2)c(C)n1 ZINC000012130627 221157512 /nfs/dbraw/zinc/15/75/12/221157512.db2.gz FBIOKTCXTYSCHM-HUUCEWRRSA-N 0 0 397.526 1.169 40 0 GDABRN COCCNC(=O)Cn1nc2c3c(C)c(C)sc3nc(C(C)C)n2c1=O ZINC000012181268 221162393 /nfs/dbraw/zinc/16/23/93/221162393.db2.gz DAGQNAMJZBYGJC-UHFFFAOYSA-N 0 0 377.470 1.609 40 0 GDABRN O=C(C[C@H]1NC(=O)c2ccccc21)N1CCc2c(=O)[nH]c(N3CCCC3)nc2C1 ZINC000012181501 221162914 /nfs/dbraw/zinc/16/29/14/221162914.db2.gz YSHDGVZTMPSTRO-MRXNPFEDSA-N 0 0 393.447 1.130 40 0 GDABRN Cn1c2ccc(S(=O)(=O)N[C@H]3C[C@H]3c3ccccc3)cc2c(=O)n(C)c1=O ZINC000012241709 221172372 /nfs/dbraw/zinc/17/23/72/221172372.db2.gz UJZQAUJQPVSINU-HOCLYGCPSA-N 0 0 385.445 1.072 40 0 GDABRN CC[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000013711773 221283625 /nfs/dbraw/zinc/28/36/25/221283625.db2.gz XYNSSDUARXQNGL-MRXNPFEDSA-N 0 0 375.450 1.969 40 0 GDABRN COC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1 ZINC000014467503 221311209 /nfs/dbraw/zinc/31/12/09/221311209.db2.gz RZJYUKDNKBTNIZ-UHFFFAOYSA-N 0 0 392.433 1.984 40 0 GDABRN COc1ccc(-c2csc(CCNC(=O)[C@@H]3CCC(=O)NC(=O)N3)n2)cc1 ZINC000019558433 221426524 /nfs/dbraw/zinc/42/65/24/221426524.db2.gz VPOVWSSOQACJRR-ZDUSSCGKSA-N 0 0 388.449 1.466 40 0 GDABRN Cc1c([C@H](C)NC(=O)Cn2cccc(C(=O)NC3CCCCC3)c2=O)cnn1C ZINC000019750769 221451093 /nfs/dbraw/zinc/45/10/93/221451093.db2.gz QHYIYLQIBMYGSR-AWEZNQCLSA-N 0 0 399.495 1.830 40 0 GDABRN CC(C)(C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1)c1cccc(F)c1 ZINC000019718522 221446727 /nfs/dbraw/zinc/44/67/27/221446727.db2.gz KIGPEFIBMZSSNG-UHFFFAOYSA-N 0 0 383.489 1.588 40 0 GDABRN C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(C(=O)Cc2cccs2)C3)C[C@H](C)O1 ZINC000072347185 136168809 /nfs/dbraw/zinc/16/88/09/136168809.db2.gz HPJPLFXJLCXJQV-BETUJISGSA-N 0 0 388.493 1.572 40 0 GDABRN Cc1nc(C)n([C@H](C)CC(=O)N2CCC3(CC2)NC(=O)c2cccnc2N3C)n1 ZINC000072347135 136168827 /nfs/dbraw/zinc/16/88/27/136168827.db2.gz LOVLLUMQNQRUJN-CYBMUJFWSA-N 0 0 397.483 1.440 40 0 GDABRN CN1CC(=O)N(c2ccccc2)C[C@@]12CCN(S(=O)(=O)Cc1ccccc1)C2 ZINC000096237818 136185493 /nfs/dbraw/zinc/18/54/93/136185493.db2.gz GOQQMWCGLODHJG-NRFANRHFSA-N 0 0 399.516 1.940 40 0 GDABRN O=C1CO[C@]2(CN1c1ccc(F)c(F)c1)COCCN(c1ccccn1)C2 ZINC000096240147 136185509 /nfs/dbraw/zinc/18/55/09/136185509.db2.gz CXQMECAVMLSHHG-LJQANCHMSA-N 0 0 375.375 1.999 40 0 GDABRN CN(C)c1ccc(C(=O)N2C[C@@H]3[C@H](C2)OCCN3c2ccnc(N(C)C)n2)cc1 ZINC000096248879 136185806 /nfs/dbraw/zinc/18/58/06/136185806.db2.gz LHNDYPGGYQBHOR-MSOLQXFVSA-N 0 0 396.495 1.338 40 0 GDABRN Cc1nc(N2CCOCC2)nc2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2 ZINC000096253872 136185829 /nfs/dbraw/zinc/18/58/29/136185829.db2.gz BKTRQUOHULPLJA-UHFFFAOYSA-N 0 0 392.456 1.508 40 0 GDABRN CCN(CC)C(=O)[C@H]1Cn2ccnc2C2(CCN(c3ncc(F)cn3)CC2)O1 ZINC000096263193 136185852 /nfs/dbraw/zinc/18/58/52/136185852.db2.gz XYUOKOSUJFCXPD-OAHLLOKOSA-N 0 0 388.447 1.575 40 0 GDABRN CN(CC(=O)NCc1ccnc(N2CCCCC2)n1)C(=O)c1ccccc1F ZINC000224214686 136206433 /nfs/dbraw/zinc/20/64/33/136206433.db2.gz LSSOUTPJEUFUME-UHFFFAOYSA-N 0 0 385.443 1.994 40 0 GDABRN CCOc1ccc(S(=O)(=O)NCc2ccnc(N3CCOCC3)n2)cc1 ZINC000224221760 136206556 /nfs/dbraw/zinc/20/65/56/136206556.db2.gz VPJSBSGHYMFRJF-UHFFFAOYSA-N 0 0 378.454 1.190 40 0 GDABRN CC(C)(C)NC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000022228115 221554686 /nfs/dbraw/zinc/55/46/86/221554686.db2.gz BWUQYBJQACYGTC-UHFFFAOYSA-N 0 0 395.525 1.435 40 0 GDABRN CC(C)(C)n1nnnc1[C@@H](c1cccnc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000026438716 221641875 /nfs/dbraw/zinc/64/18/75/221641875.db2.gz AEWVPOPVNZLRML-QGZVFWFLSA-N 0 0 395.467 1.964 40 0 GDABRN CO[C@@H]1C=C(COC(=O)c2ccccc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H]1O ZINC000035464185 221824269 /nfs/dbraw/zinc/82/42/69/221824269.db2.gz HITZIDGSAVZVQH-WTGUMLROSA-N 0 0 398.411 1.746 40 0 biogenic,in-vitro GDABRN CCN(CC)C(=O)c1cnc(N(C)C)nc1-c1ccc(CNC(=O)COC)cc1 ZINC000057774261 222035979 /nfs/dbraw/zinc/03/59/79/222035979.db2.gz DIZNMFOOOVRLPG-UHFFFAOYSA-N 0 0 399.495 1.954 40 0 GDABRN CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccnc(Cl)c2)cc1 ZINC000067896944 222167996 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