smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1ccccc1)c1cc(Br)ccc1CO2 ZINC000002001640 561680423 /nfs/dbraw/zinc/68/04/23/561680423.db2.gz CUEOARNCNVPJMT-QFIPXVFZSA-N -1 0 534.453 4.841 10 0 KJAERM O=C([O-])c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1ccccc1)c1cc(Br)ccc1CO2 ZINC000003923144 561686035 /nfs/dbraw/zinc/68/60/35/561686035.db2.gz CUEOARNCNVPJMT-JOCHJYFZSA-N -1 0 534.453 4.841 10 0 KJAERM [NH3+][C@](CO)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP(=O)([O-])[O-] ZINC000003986988 552424886 /nfs/dbraw/zinc/42/48/86/552424886.db2.gz JZHXIFZZZFFZBQ-DEOSSOPVSA-N -1 0 523.975 4.802 10 0 in-vitro KJAERM COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)[O-])CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC ZINC000003989256 552424868 /nfs/dbraw/zinc/42/48/68/552424868.db2.gz CMLUGNQVANVZHY-POURPWNDSA-N -1 0 645.149 4.871 10 0 investigational KJAERM CC1=C[C@H]2[C@@H]3C[C@@H](C)[C@](O)(C(=O)COC(=O)c4cccc(S(=O)(=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)Cc3cnn(-c4ccccc4)c3C=C12 ZINC000004215464 561694379 /nfs/dbraw/zinc/69/43/79/561694379.db2.gz ZKIDWWQMNXGYHV-BYJSBFAFSA-N -1 0 672.800 4.841 10 0 in-man KJAERM CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(Br)cc3C)c21 ZINC000004732208 552473412 /nfs/dbraw/zinc/47/34/12/552473412.db2.gz VZAQAJUKIIJVKG-UHFFFAOYSA-N -1 0 502.228 4.620 10 0 KJAERM Cc1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)ccc1Br ZINC000004732234 552473347 /nfs/dbraw/zinc/47/33/47/552473347.db2.gz SMVBJTOWJDBBAE-UHFFFAOYSA-N -1 0 514.239 4.620 10 0 KJAERM Cc1cc(Br)ccc1[N-]S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004732301 552473424 /nfs/dbraw/zinc/47/34/24/552473424.db2.gz GNWGICMQFAPEFL-UHFFFAOYSA-N -1 0 514.239 4.620 10 0 KJAERM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(Br)c(C)c2)C[C@H]1C ZINC000004732326 552473426 /nfs/dbraw/zinc/47/34/26/552473426.db2.gz CUNWZNHIUNAYQD-LLVKDONJSA-N -1 0 502.228 4.618 10 0 KJAERM CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(Br)c(C)c2)C[C@@H]1C ZINC000004732327 552473325 /nfs/dbraw/zinc/47/33/25/552473325.db2.gz CUNWZNHIUNAYQD-NSHDSACASA-N -1 0 502.228 4.618 10 0 KJAERM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000008234236 552985276 /nfs/dbraw/zinc/98/52/76/552985276.db2.gz QUBNLZCADIYAFW-RITZIESXSA-N -1 0 604.825 4.669 10 0 in-vitro KJAERM CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000012506692 553382321 /nfs/dbraw/zinc/38/23/21/553382321.db2.gz GNTAWJCNJONINB-JDRJUVJTSA-N -1 0 511.600 4.510 10 0 KJAERM [NH3+][C@@](CO)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP(=O)([O-])[O-] ZINC000013977769 553498834 /nfs/dbraw/zinc/49/88/34/553498834.db2.gz JZHXIFZZZFFZBQ-XMMPIXPASA-N -1 0 523.975 4.802 10 0 in-vitro KJAERM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCC(=O)[O-])c1ccccc1 ZINC000014952325 561746281 /nfs/dbraw/zinc/74/62/81/561746281.db2.gz FVQSSYMRZKLFDR-NJHUKAMJSA-N -1 0 614.743 4.859 10 0 in-vivo KJAERM C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCC(=O)[O-])c1ccccc1 ZINC000014952331 561746438 /nfs/dbraw/zinc/74/64/38/561746438.db2.gz FVQSSYMRZKLFDR-ZTHIAPAOSA-N -1 0 614.743 4.859 10 0 in-vivo KJAERM O=C([O-])[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000015722112 553534906 /nfs/dbraw/zinc/53/49/06/553534906.db2.gz RWRDEMGNKJZHKQ-IZLXSDGUSA-N -1 0 523.589 4.693 10 0 KJAERM O=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000015722116 553534936 /nfs/dbraw/zinc/53/49/36/553534936.db2.gz RWRDEMGNKJZHKQ-NSOVKSMOSA-N -1 0 523.589 4.693 10 0 KJAERM Cc1ccc(N2CCN(c3cnn(C45C[C@@H]6C[C@@H](CC(CC(=O)[O-])(C6)C4)C5)c(=O)c3Cl)CC2)c(C)c1 ZINC000016284897 553558611 /nfs/dbraw/zinc/55/86/11/553558611.db2.gz XUORPTSMDHVIIY-LHUUVIGISA-N -1 0 511.066 4.610 10 0 KJAERM Cc1ccc(Cl)cc1N1CCN(c2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)CC1 ZINC000016347232 553560653 /nfs/dbraw/zinc/56/06/53/553560653.db2.gz XCUJGUKXGPBGLR-WANOEJIPSA-N -1 0 531.484 4.955 10 0 KJAERM Cc1cccc(N2CCN(c3cnn(C45C[C@@H]6C[C@@H](CC(CC(=O)[O-])(C6)C4)C5)c(=O)c3Cl)CC2)c1C ZINC000016350096 553561020 /nfs/dbraw/zinc/56/10/20/553561020.db2.gz LYKAQQZEWMOXBA-LHUUVIGISA-N -1 0 511.066 4.610 10 0 KJAERM COc1ccc(NC(=O)CCS(=O)(=O)c2ccccc2Cl)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000017576517 561756336 /nfs/dbraw/zinc/75/63/36/561756336.db2.gz CWBJXHYLZZJPBV-UHFFFAOYSA-N -1 0 543.450 4.605 10 0 KJAERM CCCCCc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cncc(OC)n3)cc2)cc1 ZINC000020582719 553676678 /nfs/dbraw/zinc/67/66/78/553676678.db2.gz LGJMGPCZZMXZFK-UHFFFAOYSA-N -1 0 500.646 4.750 10 0 KJAERM O=C([O-])c1ccc2c(c1)[C@H](SCCNS(=O)(=O)c1cccc3cccnc31)c1ccccc1CO2 ZINC000027080130 561834890 /nfs/dbraw/zinc/83/48/90/561834890.db2.gz QZTLAGHTXBQEPH-RUZDIDTESA-N -1 0 506.605 4.627 10 0 KJAERM O=C([O-])c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1cccc3cccnc31)c1ccccc1CO2 ZINC000027080137 561834896 /nfs/dbraw/zinc/83/48/96/561834896.db2.gz QZTLAGHTXBQEPH-VWLOTQADSA-N -1 0 506.605 4.627 10 0 KJAERM [NH3+][C@@H](Cc1cc(I)c(Oc2cc(Br)c([O-])c(Br)c2)c(I)c1)C(=O)[O-] ZINC000027873520 561888463 /nfs/dbraw/zinc/88/84/63/561888463.db2.gz VYKUVPUUTYTWLY-LBPRGKRZSA-N -1 0 682.872 4.873 10 0 KJAERM O=C(Nc1ccc(Br)cc1)c1cc(I)cc(I)c1[O-] ZINC000028863510 561972365 /nfs/dbraw/zinc/97/23/65/561972365.db2.gz RNHXQTWGVSBLIB-UHFFFAOYSA-N -1 0 543.924 4.616 10 0 KJAERM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000038143824 291859735 /nfs/dbraw/zinc/85/97/35/291859735.db2.gz QUBNLZCADIYAFW-DIGDUKAWSA-N -1 0 604.825 4.669 10 0 biogenic,in-vitro KJAERM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000038143825 565110181 /nfs/dbraw/zinc/11/01/81/565110181.db2.gz QUBNLZCADIYAFW-XKGGHYOLSA-N -1 0 604.825 4.669 10 0 biogenic,in-vitro KJAERM COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)[O-])nn1-c1ccnc2cc(Cl)ccc21 ZINC000040848549 554291751 /nfs/dbraw/zinc/29/17/51/554291751.db2.gz ZQUSYVORYNBGLG-FQEVSTJZSA-N -1 0 522.989 4.987 10 0 in-vitro KJAERM CCCC[C@H](C(=O)[O-])N(C(=O)[C@H](N)Cc1cn(C(=O)OC)c2ccccc12)C(=O)[C@H](CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C ZINC000065731199 554526887 /nfs/dbraw/zinc/52/68/87/554526887.db2.gz LNGMSNLRAISCCZ-IITZRFRKSA-N -1 0 641.810 4.902 10 0 in-vitro KJAERM CC(C)(C)OC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000071788084 553637448 /nfs/dbraw/zinc/63/74/48/553637448.db2.gz INUVWIJXMJVBLO-SVBPBHIXSA-N -1 0 530.621 4.521 10 0 KJAERM CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)[O-])[C@@H](C)OC1(C)C ZINC000071788179 553638075 /nfs/dbraw/zinc/63/80/75/553638075.db2.gz FXMUSNSNJLHYQH-YWWLGCSWSA-N -1 0 508.615 4.911 10 0 KJAERM CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1 ZINC000072133976 553643972 /nfs/dbraw/zinc/64/39/72/553643972.db2.gz RCOBUBSULFIXAR-QQPFWGBFSA-N -1 0 690.753 4.615 10 0 KJAERM CC(C)S(=O)(=O)c1ccc(O)c2nc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])ccc12 ZINC000077271146 553656313 /nfs/dbraw/zinc/65/63/13/553656313.db2.gz ZGZWDZWBUMFFGN-VWLOTQADSA-N -1 0 560.628 4.657 10 0 in-vitro KJAERM COC(=O)[C@H](c1ccccc1Cl)N1CCC(SCC(=O)c2cccc(OC)c2)=C(CC(=O)[O-])C1 ZINC000077286031 553658198 /nfs/dbraw/zinc/65/81/98/553658198.db2.gz BNGUEGYOTLVBPU-DEOSSOPVSA-N -1 0 504.004 4.613 10 0 in-vitro KJAERM COC(=O)[C@@H](c1ccccc1Cl)N1CCC(SCC(=O)c2cccc(OC)c2)=C(CC(=O)[O-])C1 ZINC000077286033 553658215 /nfs/dbraw/zinc/65/82/15/553658215.db2.gz BNGUEGYOTLVBPU-XMMPIXPASA-N -1 0 504.004 4.613 10 0 in-vitro KJAERM CCCc1nc2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O[C@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1 ZINC000077313288 553664519 /nfs/dbraw/zinc/66/45/19/553664519.db2.gz RCOBUBSULFIXAR-CPUXHBFLSA-N -1 0 690.753 4.615 10 0 in-vitro KJAERM Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12 ZINC000094313250 553697428 /nfs/dbraw/zinc/69/74/28/553697428.db2.gz ROFIGSQDRQGRFR-GCQONFEASA-N -1 0 730.700 4.701 10 0 in-vitro KJAERM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000095099153 291859746 /nfs/dbraw/zinc/85/97/46/291859746.db2.gz QUBNLZCADIYAFW-LOTKONCDSA-N -1 0 604.825 4.669 10 0 biogenic,in-vitro KJAERM CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000095099156 565172442 /nfs/dbraw/zinc/17/24/42/565172442.db2.gz QUBNLZCADIYAFW-OFGFPJLHSA-N -1 0 604.825 4.669 10 0 biogenic,in-vitro KJAERM CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000097100462 553758196 /nfs/dbraw/zinc/75/81/96/553758196.db2.gz RATHPSBOJRIUPZ-JDRJUVJTSA-N -1 0 511.600 4.510 10 0 KJAERM [NH3+][C@@H](Cc1ccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000100046941 554193893 /nfs/dbraw/zinc/19/38/93/554193893.db2.gz FHGMXAJOAFVNDV-KYJUHHDHSA-N -1 0 550.611 4.842 10 0 KJAERM O=C(CCc1n[n-]c(-c2ccc(OCc3cccc(F)c3)cc2)nc1=O)NCc1cccc(C(F)(F)F)c1 ZINC000102212859 554897125 /nfs/dbraw/zinc/89/71/25/554897125.db2.gz VRBSGWZMZPMRHO-UHFFFAOYSA-N -1 0 526.490 4.818 10 0 KJAERM COc1ccc(CCNC(=O)c2cc(Br)ccc2[N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000102815118 555075921 /nfs/dbraw/zinc/07/59/21/555075921.db2.gz QQSKEDOCWUJIMT-UHFFFAOYSA-N -1 0 553.862 4.893 10 0 KJAERM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000103531321 555431561 /nfs/dbraw/zinc/43/15/61/555431561.db2.gz ZWCUDCQVUQVTDE-YLKQWKBVSA-N -1 0 620.639 4.623 10 0 KJAERM CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000103531326 555431579 /nfs/dbraw/zinc/43/15/79/555431579.db2.gz ZWCUDCQVUQVTDE-CCLVUABDSA-N -1 0 620.639 4.623 10 0 KJAERM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3OCc3ccccc3)cc2)s1 ZINC000103606084 555454844 /nfs/dbraw/zinc/45/48/44/555454844.db2.gz NHXHJYVOVIALMH-UHFFFAOYSA-N -1 0 553.691 4.607 10 0 KJAERM COc1cc2c(c(OC)c1OC)-c1ccc(NCC3(CC(=O)[O-])CCCCC3)c(=O)cc1[C@H](NC(C)=O)CC2 ZINC000103716863 555464794 /nfs/dbraw/zinc/46/47/94/555464794.db2.gz WJWHEQSQXRAVBC-JOCHJYFZSA-N -1 0 538.641 4.700 10 0 KJAERM CC(=O)N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000150342424 571458673 /nfs/dbraw/zinc/45/86/73/571458673.db2.gz NERGVJCCFAPEMR-CQSZACIVSA-N -1 0 818.909 4.735 10 0 in-vitro KJAERM Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](COS(=O)(=O)[O-])[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)ccc12 ZINC000150670665 290723703 /nfs/dbraw/zinc/72/37/03/290723703.db2.gz ROFIGSQDRQGRFR-DJADJKNPSA-N -1 0 730.700 4.701 10 0 KJAERM CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000169722875 571559511 /nfs/dbraw/zinc/55/95/11/571559511.db2.gz FTDLWHRKZBSRBL-UIOOFZCWSA-N -1 0 565.667 4.664 10 0 KJAERM Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nnn[n-]3)o2)c(=O)[nH]c1=S ZINC000199859408 961673606 /nfs/dbraw/zinc/67/36/06/961673606.db2.gz PVKNPGQAFNALOI-UHFFFAOYSA-N -1 0 537.605 4.593 10 0 in-vitro KJAERM CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000215156027 571583403 /nfs/dbraw/zinc/58/34/03/571583403.db2.gz GNTAWJCNJONINB-NYUJMHJJSA-N -1 0 511.600 4.510 10 0 KJAERM CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@@H](C(=O)[O-])[C@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000215157505 571583440 /nfs/dbraw/zinc/58/34/40/571583440.db2.gz RATHPSBOJRIUPZ-NYUJMHJJSA-N -1 0 511.600 4.510 10 0 KJAERM Cn1cc([C@@]2(c3cc(C(=O)[O-])ccn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c4ccccc4[nH]c32)cn1 ZINC000219120780 562877979 /nfs/dbraw/zinc/87/79/79/562877979.db2.gz UHWQSESKOKODEV-HLADLETHSA-N -1 0 533.567 4.703 10 0 KJAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)c2c(c1)OCCO2 ZINC000226772586 572141370 /nfs/dbraw/zinc/14/13/70/572141370.db2.gz NLKWRPNBQFKMGY-QFIPXVFZSA-N -1 0 510.340 4.885 10 0 KJAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)c2c(c1)OCCO2 ZINC000226772593 572141256 /nfs/dbraw/zinc/14/12/56/572141256.db2.gz NLKWRPNBQFKMGY-JOCHJYFZSA-N -1 0 510.340 4.885 10 0 KJAERM C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)[O-])[C@@H](C)OC1(C)C ZINC000301319996 572143258 /nfs/dbraw/zinc/14/32/58/572143258.db2.gz CYPAPDDRSYFIHL-GEUPUMGHSA-N -1 0 538.641 4.534 10 0 KJAERM CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@@H](C(=O)[O-])[C@@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000407986751 572156459 /nfs/dbraw/zinc/15/64/59/572156459.db2.gz GNTAWJCNJONINB-BNIKKZEQSA-N -1 0 511.600 4.510 10 0 KJAERM CC(C)(C)OC(=O)[C@]1(Cn2cccn2)C[C@H](C(=O)[O-])[C@@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000407986752 572156479 /nfs/dbraw/zinc/15/64/79/572156479.db2.gz GNTAWJCNJONINB-HEKZAOSPSA-N -1 0 511.600 4.510 10 0 KJAERM CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@@H](C(=O)[O-])[C@@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000407987035 572156472 /nfs/dbraw/zinc/15/64/72/572156472.db2.gz RATHPSBOJRIUPZ-BNIKKZEQSA-N -1 0 511.600 4.510 10 0 KJAERM CC(C)(C)OC(=O)[C@]1(Cn2ccnc2)C[C@H](C(=O)[O-])[C@@H](c2cccs2)N1C(=O)OCc1ccccc1 ZINC000407987037 572156386 /nfs/dbraw/zinc/15/63/86/572156386.db2.gz RATHPSBOJRIUPZ-HEKZAOSPSA-N -1 0 511.600 4.510 10 0 KJAERM