smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc(CN2CC3(C2)C(=O)N(Cc2cccc(Cl)c2)C(=O)[C@@H]2C[C@@H](O)CN23)cc1 ZINC000225389397 291449589 /nfs/dbraw/zinc/44/95/89/291449589.db2.gz RBTWKRCHXIMKPZ-YADHBBJMSA-N 0 0 482.968 1.857 40 0 biogenic,in-vitro JDABRN CCOC(=O)C1CCN([C@@H](c2nnnn2CCOC)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000055065496 291455561 /nfs/dbraw/zinc/45/55/61/291455561.db2.gz LMGBCQUKDATZQO-HXUWFJFHSA-N 0 0 484.513 1.254 40 0 JDABRN COC(=O)[C@H](C[C@]1(O)c2ccccc2N2C(=O)C(C)(C)N(O)[C@H]21)n1cnc2ccccc2c1=O ZINC000205396810 291457867 /nfs/dbraw/zinc/45/78/67/291457867.db2.gz PDUNPLZHIQQDAD-XZOYJPPVSA-N 0 0 464.478 1.545 40 0 biogenic,in-vitro JDABRN COC(=O)c1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4Cl)C3)C2=O)cc1 ZINC000225395515 291457987 /nfs/dbraw/zinc/45/79/87/291457987.db2.gz QXRRINNKPXYQCW-CTNGQTDRSA-N 0 0 483.952 1.685 40 0 biogenic,in-vitro JDABRN CS(=O)(=O)c1ccc(OC[C@@]2(CNS(=O)(=O)c3ccc(F)cc3)C[C@@H](O)[C@@H](O)C2)cc1 ZINC000107430564 291461518 /nfs/dbraw/zinc/46/15/18/291461518.db2.gz VUXNNCYGLBQYNM-PMOLBWCYSA-N 0 0 473.544 1.089 40 0 biogenic,in-vitro JDABRN O=C1CCCN1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(C(F)(F)F)cc3)C2)C1=O ZINC000225394671 291464667 /nfs/dbraw/zinc/46/46/67/291464667.db2.gz JDCFXYFJESMQMG-MOPGFXCFSA-N 0 0 494.514 1.076 40 0 biogenic,in-vitro JDABRN O=C1[C@@H]2C[C@@H](O)CN2C2(CN(C3Cc4ccccc4C3)C2)C(=O)N1Cc1cccc(Cl)c1 ZINC000225389458 291465159 /nfs/dbraw/zinc/46/51/59/291465159.db2.gz KIPHJRMTMINHAH-YADHBBJMSA-N 0 0 451.954 1.866 40 0 biogenic,in-vitro JDABRN Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000883799 193945207 /nfs/dbraw/zinc/94/52/07/193945207.db2.gz YZOCAOMOHKFQMP-UHFFFAOYSA-N 0 0 451.574 1.218 40 0 JDABRN COC(=O)c1ccc(S(=O)(=O)N(CCO)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 ZINC000000918939 193969020 /nfs/dbraw/zinc/96/90/20/193969020.db2.gz LTUDBVMRPXIHKL-UHFFFAOYSA-N 0 0 476.507 1.515 40 0 JDABRN CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000000922608 193973857 /nfs/dbraw/zinc/97/38/57/193973857.db2.gz QYAMHSJDYVDCKE-INIZCTEOSA-N 0 0 452.554 1.932 40 0 JDABRN C[C@H]1CCCN(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)C1 ZINC000000930533 193982306 /nfs/dbraw/zinc/98/23/06/193982306.db2.gz BSZGGVPFXJJXJC-AWEZNQCLSA-N 0 0 459.547 1.972 40 0 JDABRN O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(C(=O)c2ccco2)CC1 ZINC000000932502 193984133 /nfs/dbraw/zinc/98/41/33/193984133.db2.gz VDHZXQARZGRKAM-UHFFFAOYSA-N 0 0 456.484 1.103 40 0 JDABRN COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1nnn(C)n1 ZINC000001268691 194081141 /nfs/dbraw/zinc/08/11/41/194081141.db2.gz GQEYIZUUXLORGJ-UHFFFAOYSA-N 0 0 450.116 1.871 40 0 JDABRN O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1COCCO1)S(=O)(=O)c1ccccc1)OCCO3 ZINC000001335174 194093710 /nfs/dbraw/zinc/09/37/10/194093710.db2.gz FNDRRBALMSTCOF-GOSISDBHSA-N 0 0 472.519 1.906 40 0 JDABRN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1 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GNLBXEPNRHSYAH-ILRDRHFLSA-N 0 0 452.427 1.723 40 0 biogenic,in-vitro JDABRN O=C(COc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc2c(c1)OCO2 ZINC000004259754 194386486 /nfs/dbraw/zinc/38/64/86/194386486.db2.gz XFPNNRWWMNEBCT-LVNJIZSUSA-N 0 0 467.438 1.097 40 0 biogenic,in-vitro JDABRN CC(=O)O[C@@H]1C[C@@]2(O)[C@@H](C)C(=O)[C@@]3([C@H]2O)[C@H](O)C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@H]13 ZINC000004268193 194386789 /nfs/dbraw/zinc/38/67/89/194386789.db2.gz VBDLQDDQOOVLBG-UUEPEMFISA-N 0 0 452.544 1.374 40 0 JDABRN COCCNC(=O)[C@H](c1ccc(C)o1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N ZINC000004355175 194388280 /nfs/dbraw/zinc/38/82/80/194388280.db2.gz VXLZULRHUBHIQU-INIZCTEOSA-N 0 0 477.568 1.933 40 0 JDABRN COc1ccccc1CN(CC(=O)NC[C@@H]1CCCO1)C(=O)CNS(=O)(=O)c1ccc(C)cc1 ZINC000004354961 194388303 /nfs/dbraw/zinc/38/83/03/194388303.db2.gz BNCKSFODLLJJSC-FQEVSTJZSA-N 0 0 489.594 1.606 40 0 JDABRN COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC ZINC000004373612 194388309 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YNPRVFPHXUZFGF-UHFFFAOYSA-N 0 0 450.469 1.771 40 0 JDABRN Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)c(C)c1 ZINC000015613783 555919193 /nfs/dbraw/zinc/91/91/93/555919193.db2.gz DYJLDPRIPJMGGT-UHFFFAOYSA-N 0 0 479.624 1.976 40 0 JDABRN COc1ccc(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)c(OC)c1 ZINC000022333782 555922611 /nfs/dbraw/zinc/92/26/11/555922611.db2.gz UIAJHTCPCZVCDS-CQSZACIVSA-N 0 0 470.569 1.751 40 0 JDABRN C[C@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 ZINC000022368463 555926545 /nfs/dbraw/zinc/92/65/45/555926545.db2.gz ZZOJNAKHVVASCG-ZDUSSCGKSA-N 0 0 454.526 1.462 40 0 JDABRN C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 ZINC000022372975 555926928 /nfs/dbraw/zinc/92/69/28/555926928.db2.gz FOBIFNFPRXQPDY-AWEZNQCLSA-N 0 0 468.553 1.505 40 0 JDABRN O=C(N[C@@H]1CN(C(=O)NC2CCCCC2)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1 ZINC000015671972 555929053 /nfs/dbraw/zinc/92/90/53/555929053.db2.gz BFGLVWDQNWRDTA-DNQXCXABSA-N 0 0 488.629 1.995 40 0 biogenic,in-vitro JDABRN O=C([C@@H]1COc2ccccc2O1)N1CCN([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000022537755 555934188 /nfs/dbraw/zinc/93/41/88/555934188.db2.gz FWUOLVFEEXIWFJ-XLIONFOSSA-N 0 0 455.898 1.956 40 0 JDABRN COc1ccc(C)cc1N1C(=O)C[C@@H](N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O ZINC000022575533 555938645 /nfs/dbraw/zinc/93/86/45/555938645.db2.gz RMBOSSIENYDXAF-GCJKJVERSA-N 0 0 465.506 1.620 40 0 JDABRN COC(=O)C[C@]12C(=O)NCCN1[C@H](c1ccco1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000022607555 555940026 /nfs/dbraw/zinc/94/00/26/555940026.db2.gz ROWZHUMUOLCXDE-AYMMHLMVSA-N 0 0 457.870 1.527 40 0 JDABRN COc1ccc(Cl)cc1N1C(=O)C[C@@H](N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)C1=O ZINC000022743353 555950252 /nfs/dbraw/zinc/95/02/52/555950252.db2.gz CLQRKKKBIYUMCF-UTKZUKDTSA-N 0 0 485.924 1.965 40 0 JDABRN C=CCOC(=O)[C@@H](N)CCCNC(N)=NS(=O)(=O)c1c(C)c2c(c(C)c1C)CC(C)(C)O2 ZINC000015722168 555956938 /nfs/dbraw/zinc/95/69/38/555956938.db2.gz SLMZFUKQIXYXHG-KRWDZBQOSA-N 0 0 466.604 1.755 40 0 JDABRN Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)Cc3nnnn3C[C@H]3CCCO3)cc12 ZINC000022887967 555963439 /nfs/dbraw/zinc/96/34/39/555963439.db2.gz GJBJWCCFUAKSBU-OAQYLSRUSA-N 0 0 481.601 1.645 40 0 JDABRN CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(C)=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012377845 555966514 /nfs/dbraw/zinc/96/65/14/555966514.db2.gz DWFUJLNDNATWOD-AANPDWTMSA-N 0 0 466.439 1.351 40 0 JDABRN CCOC(=O)Cn1nnnc1[C@@H](CC)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000022928473 555979538 /nfs/dbraw/zinc/97/95/38/555979538.db2.gz OIONUBXAYCFQNQ-JOCHJYFZSA-N 0 0 497.600 1.672 40 0 JDABRN CN1CCN([C@H](c2nnnn2CCc2ccccc2)c2cc3cc4c(cc3[nH]c2=O)OCCO4)CC1 ZINC000022930094 555983477 /nfs/dbraw/zinc/98/34/77/555983477.db2.gz HEIIYOIKHAQDTI-DEOSSOPVSA-N 0 0 487.564 1.865 40 0 JDABRN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NS(=O)(=O)c3ccc(F)cc3)CN21)NCc1ccccc1 ZINC000012530483 556000628 /nfs/dbraw/zinc/00/06/28/556000628.db2.gz MINWAIBFWCVVNS-ZVDOUQERSA-N 0 0 474.558 1.142 40 0 biogenic,in-vitro JDABRN O=C(NCCCN1CCOCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000023212147 556031400 /nfs/dbraw/zinc/03/14/00/556031400.db2.gz DXBIZQOZWFSCNK-UHFFFAOYSA-N 0 0 462.572 1.155 40 0 JDABRN COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]([C@@H](C)O)N[C@]32C(=O)Nc3c2cccc3Cl)cc1 ZINC000015957165 556089035 /nfs/dbraw/zinc/08/90/35/556089035.db2.gz RBPAMSGCBPOMDZ-GCCCQNKESA-N 0 0 455.898 1.650 40 0 JDABRN Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959238 556091020 /nfs/dbraw/zinc/09/10/20/556091020.db2.gz NUECCNYFQWXVIR-XYQTXAPISA-N 0 0 453.926 1.992 40 0 JDABRN Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959760 556091788 /nfs/dbraw/zinc/09/17/88/556091788.db2.gz MIOWLQZLZJKGOI-XLFDCAGXSA-N 0 0 463.490 1.334 40 0 JDABRN CCc1cccc2c1NC(=O)[C@]21N[C@H]([C@@H](C)O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015968164 556094145 /nfs/dbraw/zinc/09/41/45/556094145.db2.gz CPBSHRHZWWGOEB-IAMUGJQJSA-N 0 0 463.490 1.279 40 0 JDABRN Cc1cc(NC(=O)CCc2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)cc2)ccc1S(=O)(=O)[O-] ZINC000016952806 556183806 /nfs/dbraw/zinc/18/38/06/556183806.db2.gz MXXVMXXYLWZDMO-UHFFFAOYSA-N 0 0 458.544 1.999 40 0 JDABRN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1 ZINC000017050575 556211336 /nfs/dbraw/zinc/21/13/36/556211336.db2.gz LSYWNRKUADQQAS-UHFFFAOYSA-N 0 0 451.570 1.392 40 0 JDABRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)C2)cc1 ZINC000026111268 556242859 /nfs/dbraw/zinc/24/28/59/556242859.db2.gz XMOLKIDIJYBWBC-OAHLLOKOSA-N 0 0 458.540 1.925 40 0 JDABRN CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)CC1 ZINC000026111537 556243151 /nfs/dbraw/zinc/24/31/51/556243151.db2.gz RAGVWTLWFKOOCF-UHFFFAOYSA-N 0 0 451.589 1.962 40 0 JDABRN CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC ZINC000026111998 556243544 /nfs/dbraw/zinc/24/35/44/556243544.db2.gz GZNAFQCGVJAFGS-UHFFFAOYSA-N 0 0 483.568 1.267 40 0 JDABRN CCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Oc2ccccc21 ZINC000026112613 556243798 /nfs/dbraw/zinc/24/37/98/556243798.db2.gz AFNPOOUNEIHTAP-QFIPXVFZSA-N 0 0 473.551 1.677 40 0 JDABRN COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccccc2OC)CC1 ZINC000017333430 556259032 /nfs/dbraw/zinc/25/90/32/556259032.db2.gz NDUDNJCWNWTRGH-UHFFFAOYSA-N 0 0 475.567 1.687 40 0 JDABRN COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000026935497 556266126 /nfs/dbraw/zinc/26/61/26/556266126.db2.gz CFJRXOXVSALHPC-INIZCTEOSA-N 0 0 461.540 1.435 40 0 JDABRN COCC(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 ZINC000013083776 556281074 /nfs/dbraw/zinc/28/10/74/556281074.db2.gz IHZZNNCUSIMUCO-UHFFFAOYSA-N 0 0 450.517 1.110 40 0 JDABRN CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000013084611 556282016 /nfs/dbraw/zinc/28/20/16/556282016.db2.gz PTSGBOQKXQWMBK-GOSISDBHSA-N 0 0 478.658 1.197 40 0 JDABRN COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(C(=O)c3ccncc3)CC2)cc1OC ZINC000013085482 556284393 /nfs/dbraw/zinc/28/43/93/556284393.db2.gz ZNFSNYNMAYDHOX-HXUWFJFHSA-N 0 0 454.527 1.567 40 0 JDABRN CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000018088747 556285938 /nfs/dbraw/zinc/28/59/38/556285938.db2.gz KRGZMKAKJQLDHY-UHFFFAOYSA-N 0 0 484.575 1.021 40 0 JDABRN Cc1ccc(Cn2ccsc2=NC(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1 ZINC000013097062 556292707 /nfs/dbraw/zinc/29/27/07/556292707.db2.gz GMGCGKXUMMTMDF-WCWDXBQESA-N 0 0 464.503 1.580 40 0 JDABRN CC(=O)N[C@@H]1[C@@H](Oc2ccc(C)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013102296 556303283 /nfs/dbraw/zinc/30/32/83/556303283.db2.gz UHVHTJICRJOTIZ-ITBHCLRTSA-N 0 0 451.472 1.338 40 0 JDABRN CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1Oc1ccc(C)cc1C ZINC000013102300 556303327 /nfs/dbraw/zinc/30/33/27/556303327.db2.gz UHVHTJICRJOTIZ-VNXMGFANSA-N 0 0 451.472 1.338 40 0 JDABRN Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCOCC2)cc1 ZINC000019211211 556334123 /nfs/dbraw/zinc/33/41/23/556334123.db2.gz ROMNAKHYLOIEKM-QFIPXVFZSA-N 0 0 494.577 1.984 40 0 JDABRN Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 ZINC000019216784 556334605 /nfs/dbraw/zinc/33/46/05/556334605.db2.gz PZLOFZJKEQILAB-OAQYLSRUSA-N 0 0 499.572 1.651 40 0 JDABRN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCOCC1)OCO3 ZINC000019334874 556342969 /nfs/dbraw/zinc/34/29/69/556342969.db2.gz XJZRSLBDHBECOT-OAQYLSRUSA-N 0 0 464.457 1.852 40 0 JDABRN O=C(NC[C@H]1COc2ccccc2O1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000028881131 556343347 /nfs/dbraw/zinc/34/33/47/556343347.db2.gz XEHWZWIKKPOWTC-AWEZNQCLSA-N 0 0 452.916 1.931 40 0 JDABRN O=S(=O)(c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1)N1CCOCC1 ZINC000019372238 556347414 /nfs/dbraw/zinc/34/74/14/556347414.db2.gz NVOZBZCHCSOSGD-UHFFFAOYSA-N 0 0 465.597 1.214 40 0 JDABRN COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccco2)CC1 ZINC000019593910 556356169 /nfs/dbraw/zinc/35/61/69/556356169.db2.gz IHVXMSMJXPSZFC-JOCHJYFZSA-N 0 0 493.524 1.390 40 0 JDABRN O=C1[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000019707748 556361299 /nfs/dbraw/zinc/36/12/99/556361299.db2.gz UUEXNVWSKMXLHB-DJDHSFSDSA-N 0 0 494.411 1.563 40 0 JDABRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000019817966 556384934 /nfs/dbraw/zinc/38/49/34/556384934.db2.gz CNFBMWVPTWZGRB-GOTSBHOMSA-N 0 0 494.548 1.948 40 0 JDABRN CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(C(F)(F)F)c2)CC1 ZINC000019818667 556386543 /nfs/dbraw/zinc/38/65/43/556386543.db2.gz JKCDWSQHAKAORU-KRWDZBQOSA-N 0 0 499.490 1.135 40 0 JDABRN CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 ZINC000019818680 556386575 /nfs/dbraw/zinc/38/65/75/556386575.db2.gz NRHJGNFAZUZZGP-HSZRJFAPSA-N 0 0 479.581 1.563 40 0 JDABRN CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CSc2nnc3nc(C)cc(C)n32)cc1 ZINC000019819752 556388553 /nfs/dbraw/zinc/38/85/53/556388553.db2.gz 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NS(=O)(=O)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000015613730 555919264 /nfs/dbraw/zinc/91/92/64/555919264.db2.gz AOZKMXNPKJCPAL-UHFFFAOYSA-N 0 0 471.988 1.705 40 0 JDABRN O=C(N[C@@H]1CN(C(=O)NCc2ccccc2)CCC[C@H]1O)c1ccc(OCCN2CCOCC2)cc1 ZINC000015671964 555929034 /nfs/dbraw/zinc/92/90/34/555929034.db2.gz MMYDHXHMIRXTPD-JWQCQUIFSA-N 0 0 496.608 1.863 40 0 biogenic,in-vitro JDABRN CC(=O)N1CCC(N2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)CC1 ZINC000015673955 555932864 /nfs/dbraw/zinc/93/28/64/555932864.db2.gz JTRQADYCHJCITB-AEFFLSMTSA-N 0 0 452.508 1.301 40 0 biogenic,in-vitro JDABRN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21)N1CCCC1 ZINC000015707546 555952754 /nfs/dbraw/zinc/95/27/54/555952754.db2.gz MEOGTXDQVOTWNY-KSZLIROESA-N 0 0 450.008 1.970 40 0 biogenic,in-vitro JDABRN CN(C)c1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4cccs4)N3C2)cc1 ZINC000015707988 555953317 /nfs/dbraw/zinc/95/33/17/555953317.db2.gz SOQSUFOOJMTKSV-DSKINZAPSA-N 0 0 469.611 1.582 40 0 biogenic,in-vitro JDABRN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)NCc3ccco3)CN21)NCc1ccccc1 ZINC000015707823 555953349 /nfs/dbraw/zinc/95/33/49/555953349.db2.gz XAQORYCBRHFTSZ-NSHGMRRFSA-N 0 0 455.584 1.282 40 0 biogenic,in-vitro JDABRN O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(Cl)cc3)CN21)N1CCC(O)CC1 ZINC000015708752 555953656 /nfs/dbraw/zinc/95/36/56/555953656.db2.gz HRGSSCHIOZRRGK-SCTDSRPQSA-N 0 0 480.034 1.331 40 0 biogenic,in-vitro JDABRN CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015718149 555954452 /nfs/dbraw/zinc/95/44/52/555954452.db2.gz MBZXKRWZZABRKX-UHFFFAOYSA-N 0 0 471.988 1.800 40 0 JDABRN Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)cc1 ZINC000015718221 555954510 /nfs/dbraw/zinc/95/45/10/555954510.db2.gz VYSVLYNKIADKRO-UHFFFAOYSA-N 0 0 451.570 1.455 40 0 JDABRN CC(=O)OC[C@@H]1O[C@@H](NC(=O)OC2CCCCC2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000012364529 555959648 /nfs/dbraw/zinc/95/96/48/555959648.db2.gz 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