smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1C(=O)NC1=C(C(=O)c2ccccc2)N(CC[NH+](C)C)S(=O)(=O)c2ccccc21 ZINC000001405768 551661934 /nfs/dbraw/zinc/66/19/34/551661934.db2.gz PPVMVMLZNHDPHS-UHFFFAOYSA-N 1 1 505.596 3.243 50 30 KGEAMO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@H+](C(C)C)C3)cc1 ZINC000003007194 552255232 /nfs/dbraw/zinc/25/52/32/552255232.db2.gz VZMLMPGNHWFESL-UHFFFAOYSA-N 1 1 502.662 3.229 50 30 KGEAMO C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[N@@H+](C(C)C)C3)cc1 ZINC000003007194 552255231 /nfs/dbraw/zinc/25/52/31/552255231.db2.gz VZMLMPGNHWFESL-UHFFFAOYSA-N 1 1 502.662 3.229 50 30 KGEAMO COc1ccc(C(=O)NC2=C(C(=O)c3ccccc3)N(CC[NH+](C)C)S(=O)(=O)c3ccccc32)cc1 ZINC000006011079 552518686 /nfs/dbraw/zinc/51/86/86/552518686.db2.gz NDZQIWOTHKRCEP-UHFFFAOYSA-N 1 1 505.596 3.243 50 30 KGEAMO CN(CC(=O)ONC(=[NH2+])c1ccc(I)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006574657 552601180 /nfs/dbraw/zinc/60/11/80/552601180.db2.gz PHHCHXIPQDINSR-UHFFFAOYSA-N 1 1 542.182 3.082 50 30 KGEAMO CCOc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1OCC ZINC000008836092 553162883 /nfs/dbraw/zinc/16/28/83/553162883.db2.gz OUTFJXCQGLRLCJ-NRFANRHFSA-N 1 1 502.619 3.145 50 30 KGEAMO CCOc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1OCC ZINC000008836093 553162817 /nfs/dbraw/zinc/16/28/17/553162817.db2.gz OUTFJXCQGLRLCJ-OAQYLSRUSA-N 1 1 502.619 3.145 50 30 KGEAMO C=CCn1cc(C(=O)NCC[N@@H+](C)Cc2ccccc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000009731232 553302445 /nfs/dbraw/zinc/30/24/45/553302445.db2.gz OXINYFQEYHCQNL-UHFFFAOYSA-N 1 1 510.660 3.080 50 30 KGEAMO C=CCn1cc(C(=O)NCC[N@@H+](C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 ZINC000009731246 553302476 /nfs/dbraw/zinc/30/24/76/553302476.db2.gz UGIBWPHEFUEDKF-UHFFFAOYSA-N 1 1 524.687 3.122 50 30 KGEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000013627014 553478391 /nfs/dbraw/zinc/47/83/91/553478391.db2.gz NVTNLJZKLBFXCY-LZYPDUGYSA-N 1 1 509.653 3.390 50 30 KGEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000013627014 553478388 /nfs/dbraw/zinc/47/83/88/553478388.db2.gz NVTNLJZKLBFXCY-LZYPDUGYSA-N 1 1 509.653 3.390 50 30 KGEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(OC)c1)C[N@@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000013627017 553478407 /nfs/dbraw/zinc/47/84/07/553478407.db2.gz NVTNLJZKLBFXCY-VANUSSGQSA-N 1 1 509.653 3.390 50 30 KGEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(OC)c1)C[N@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000013627017 553478405 /nfs/dbraw/zinc/47/84/05/553478405.db2.gz NVTNLJZKLBFXCY-VANUSSGQSA-N 1 1 509.653 3.390 50 30 KGEAMO Cc1c(C#N)c(=O)n(C)c(N2CC[NH+](C)CC2)c1/C=C1\SC(=S)N(Cc2ccccc2Cl)C1=O ZINC000013714446 553486309 /nfs/dbraw/zinc/48/63/09/553486309.db2.gz ODAIYMPTBFFVTR-NDENLUEZSA-N 1 1 514.076 3.372 50 30 KGEAMO C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c(OC)c1 ZINC000019901372 553632891 /nfs/dbraw/zinc/63/28/91/553632891.db2.gz AIJVNNSSUNLVQQ-DEOSSOPVSA-N 1 1 529.637 3.230 50 30 KGEAMO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)c(OC)c1 ZINC000019901374 553632841 /nfs/dbraw/zinc/63/28/41/553632841.db2.gz AIJVNNSSUNLVQQ-XMMPIXPASA-N 1 1 529.637 3.230 50 30 KGEAMO C=CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NCCC[NH+]1CCOCC1 ZINC000019902552 553632899 /nfs/dbraw/zinc/63/28/99/553632899.db2.gz HGJZZEBBOFCSEP-UHFFFAOYSA-N 1 1 504.707 3.297 50 30 KGEAMO N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153905 553771116 /nfs/dbraw/zinc/77/11/16/553771116.db2.gz UEDJXPRLUGFZBN-UHFFFAOYSA-N 1 1 522.652 3.451 50 30 KGEAMO N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153905 553771114 /nfs/dbraw/zinc/77/11/14/553771114.db2.gz UEDJXPRLUGFZBN-UHFFFAOYSA-N 1 1 522.652 3.451 50 30 KGEAMO C=CCN1C2=C(C(=O)N(CCC[NH+]3CCOCC3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000033678992 553967685 /nfs/dbraw/zinc/96/76/85/553967685.db2.gz XKKHRPRGUJWMAO-MHZLTWQESA-N 1 1 502.615 3.337 50 30 KGEAMO C=CCN1C2=C(C(=O)N(CCC[NH+]3CCOCC3)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O ZINC000033678993 553967689 /nfs/dbraw/zinc/96/76/89/553967689.db2.gz XKKHRPRGUJWMAO-HHHXNRCGSA-N 1 1 502.615 3.337 50 30 KGEAMO N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000035908028 554092460 /nfs/dbraw/zinc/09/24/60/554092460.db2.gz JSXIOSJTIFNGJF-OZXSUGGESA-N 1 1 527.591 3.283 50 30 KGEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)C[N@@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000043732541 554298991 /nfs/dbraw/zinc/29/89/91/554298991.db2.gz NVTNLJZKLBFXCY-RFLWCCGPSA-N 1 1 509.653 3.390 50 30 KGEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)C[N@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000043732541 554298985 /nfs/dbraw/zinc/29/89/85/554298985.db2.gz NVTNLJZKLBFXCY-RFLWCCGPSA-N 1 1 509.653 3.390 50 30 KGEAMO C[NH+]1CCN(c2nc(N=NCc3cc(I)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 ZINC000049723245 554324657 /nfs/dbraw/zinc/32/46/57/554324657.db2.gz RPBJMJLBJAAJOW-YDZHTSKRSA-N 1 1 575.371 3.031 50 30 KGEAMO C[NH+]1CCN(c2nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n2)CC1 ZINC000098003600 554055436 /nfs/dbraw/zinc/05/54/36/554055436.db2.gz KBBWXBARNKDHRX-UHFFFAOYSA-N 1 1 511.267 3.367 50 30 KGEAMO CCCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000100906578 554515920 /nfs/dbraw/zinc/51/59/20/554515920.db2.gz COYNSFBQIVGLKE-UZYVYHOESA-N 1 1 529.732 3.289 50 30 KGEAMO CCCCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000100913885 554519312 /nfs/dbraw/zinc/51/93/12/554519312.db2.gz AFHOBNFLQRBJCA-XUTLUUPISA-N 1 1 529.732 3.371 50 30 KGEAMO C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NCCC[NH+]3CCOCC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000101237522 554691999 /nfs/dbraw/zinc/69/19/99/554691999.db2.gz VXEWLGALMXMNRV-DHLKQENFSA-N 1 1 577.648 3.307 50 30 KGEAMO C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NCCC[NH+]3CCOCC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000101237525 554691949 /nfs/dbraw/zinc/69/19/49/554691949.db2.gz VXEWLGALMXMNRV-RDGATRHJSA-N 1 1 577.648 3.307 50 30 KGEAMO C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NCCC[NH+]3CCOCC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000101237527 554692166 /nfs/dbraw/zinc/69/21/66/554692166.db2.gz VXEWLGALMXMNRV-WIOPSUGQSA-N 1 1 577.648 3.307 50 30 KGEAMO C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NCCC[NH+]3CCOCC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000101237529 554692137 /nfs/dbraw/zinc/69/21/37/554692137.db2.gz VXEWLGALMXMNRV-RCZVLFRGSA-N 1 1 577.648 3.307 50 30 KGEAMO C=CCN1C2=C(C(=O)N(CC(=O)N3CC[NH+](CCc4ccccc4)CC3)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000101238296 554692783 /nfs/dbraw/zinc/69/27/83/554692783.db2.gz TVNJMSCHTPSMAL-MHZLTWQESA-N 1 1 534.060 3.076 50 30 KGEAMO C=CCN1C2=C(C(=O)N(CC(=O)N3CC[NH+](CCc4ccccc4)CC3)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000101238299 554692780 /nfs/dbraw/zinc/69/27/80/554692780.db2.gz TVNJMSCHTPSMAL-HHHXNRCGSA-N 1 1 534.060 3.076 50 30 KGEAMO CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S ZINC000102697239 555011967 /nfs/dbraw/zinc/01/19/67/555011967.db2.gz AFHOBNFLQRBJCA-VZCXRCSSSA-N 1 1 529.732 3.371 50 30 KGEAMO C=C(C)[C@@H]1CC=C(C[N@H+]2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000102706539 555015138 /nfs/dbraw/zinc/01/51/38/555015138.db2.gz FAJNFQIXNWUSNJ-JBBQQGGESA-N 1 1 536.652 3.471 50 30 KGEAMO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[NH+](C)CC3)N2[C@H]1c1ccc(OC)cc1OC ZINC000102852875 555086572 /nfs/dbraw/zinc/08/65/72/555086572.db2.gz LHBOUBIKVJSJQR-DEOSSOPVSA-N 1 1 512.632 3.172 50 30 KGEAMO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[NH+](C)CC3)N2[C@@H]1c1ccc(OC)cc1OC ZINC000102852877 555086483 /nfs/dbraw/zinc/08/64/83/555086483.db2.gz LHBOUBIKVJSJQR-XMMPIXPASA-N 1 1 512.632 3.172 50 30 KGEAMO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[NH+](C)CC3)N2[C@H]1c1cccc(OC)c1OC ZINC000102852879 555086564 /nfs/dbraw/zinc/08/65/64/555086564.db2.gz ZDQJJAPSKPDSBR-QHCPKHFHSA-N 1 1 512.632 3.172 50 30 KGEAMO C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CC[NH+](C)CC3)N2[C@@H]1c1cccc(OC)c1OC ZINC000102852882 555086596 /nfs/dbraw/zinc/08/65/96/555086596.db2.gz ZDQJJAPSKPDSBR-HSZRJFAPSA-N 1 1 512.632 3.172 50 30 KGEAMO N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NCCC[NH+]3CCOCC3)[C@@H]2C1 ZINC000104919801 571387717 /nfs/dbraw/zinc/38/77/17/571387717.db2.gz JSXIOSJTIFNGJF-BVAGGSTKSA-N 1 1 527.591 3.283 50 30 KGEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000106022275 571411091 /nfs/dbraw/zinc/41/10/91/571411091.db2.gz NVTNLJZKLBFXCY-YMSRPXOMSA-N 1 1 509.653 3.390 50 30 KGEAMO C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)C[N@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O ZINC000106022275 571411089 /nfs/dbraw/zinc/41/10/89/571411089.db2.gz NVTNLJZKLBFXCY-YMSRPXOMSA-N 1 1 509.653 3.390 50 30 KGEAMO N#Cc1cc(NC(=O)CSC2=N[C@@H](c3ccco3)[NH+]=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@@H](c3ccco3)N=C(N)N2)cc1C#N ZINC000150426950 571491098 /nfs/dbraw/zinc/49/10/98/571491098.db2.gz UNRHPDAVPKOOCE-VMPREFPWSA-N 1 1 720.801 3.496 50 30 KGEAMO N#Cc1cc(NC(=O)CSC2=N[C@H](c3ccco3)N=C(N)N2)ccc1Cc1ccc(NC(=O)CSC2=N[C@H](c3ccco3)[NH+]=C(N)N2)cc1C#N ZINC000150426964 571491084 /nfs/dbraw/zinc/49/10/84/571491084.db2.gz UNRHPDAVPKOOCE-FQLXRVMXSA-N 1 1 720.801 3.496 50 30 KGEAMO C=CCN1C(=S)S[C@@]2(C1=O)[C@@H](c1cccc(OC)c1)C[N@@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000227249633 572153561 /nfs/dbraw/zinc/15/35/61/572153561.db2.gz NVTNLJZKLBFXCY-LIKDZFNVSA-N 1 1 509.653 3.390 50 30 KGEAMO C=CCN1C(=S)S[C@@]2(C1=O)[C@@H](c1cccc(OC)c1)C[N@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000227249633 572153560 /nfs/dbraw/zinc/15/35/60/572153560.db2.gz NVTNLJZKLBFXCY-LIKDZFNVSA-N 1 1 509.653 3.390 50 30 KGEAMO C=CCN1C(=S)S[C@@]2(C1=O)[C@H](c1cccc(OC)c1)C[N@@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000227249641 572153451 /nfs/dbraw/zinc/15/34/51/572153451.db2.gz NVTNLJZKLBFXCY-GKBBYZSKSA-N 1 1 509.653 3.390 50 30 KGEAMO C=CCN1C(=S)S[C@@]2(C1=O)[C@H](c1cccc(OC)c1)C[N@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000227249641 572153444 /nfs/dbraw/zinc/15/34/44/572153444.db2.gz NVTNLJZKLBFXCY-GKBBYZSKSA-N 1 1 509.653 3.390 50 30 KGEAMO N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NCCC[NH+]3CCOCC3)[C@H]2C1 ZINC000230135212 572184388 /nfs/dbraw/zinc/18/43/88/572184388.db2.gz JSXIOSJTIFNGJF-ZEQKJWHPSA-N 1 1 527.591 3.283 50 30 KGEAMO N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCCC[NH+]3CCOCC3)[C@H]2C1 ZINC000245343253 572238242 /nfs/dbraw/zinc/23/82/42/572238242.db2.gz JSXIOSJTIFNGJF-JYFHCDHNSA-N 1 1 527.591 3.283 50 30 KGEAMO N#Cc1ccccc1C[N@@H+]1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]21 ZINC000257176771 1059546756 /nfs/dbraw/zinc/54/67/56/1059546756.db2.gz APHADAVOKJSVAW-PFBJBMPXSA-N 1 1 514.674 3.189 50 30 KGEAMO N#Cc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccncc3)[C@@H](c3ccccc3)CC(=O)NCC2)cc1 ZINC000257183287 1059080672 /nfs/dbraw/zinc/08/06/72/1059080672.db2.gz RFVRKADWEUAULB-AREMUKBSSA-N 1 1 503.628 3.097 50 30 KGEAMO N#Cc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccncc3)[C@@H](c3ccccc3)CC(=O)NCC2)cc1 ZINC000257183287 1059080649 /nfs/dbraw/zinc/08/06/49/1059080649.db2.gz RFVRKADWEUAULB-AREMUKBSSA-N 1 1 503.628 3.097 50 30 KGEAMO N#Cc1ccc(S(=O)(=O)N2CCC[N@H+](Cc3ccncc3)[C@H](c3ccccc3)CC(=O)NCC2)cc1 ZINC000257183288 1059080602 /nfs/dbraw/zinc/08/06/02/1059080602.db2.gz RFVRKADWEUAULB-SANMLTNESA-N 1 1 503.628 3.097 50 30 KGEAMO N#Cc1ccc(S(=O)(=O)N2CCC[N@@H+](Cc3ccncc3)[C@H](c3ccccc3)CC(=O)NCC2)cc1 ZINC000257183288 1059080578 /nfs/dbraw/zinc/08/05/78/1059080578.db2.gz RFVRKADWEUAULB-SANMLTNESA-N 1 1 503.628 3.097 50 30 KGEAMO C=C(C)COc1c(OC)cccc1[C@H](CC(N)=O)c1oc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O ZINC000524729144 1059011606 /nfs/dbraw/zinc/01/16/06/1059011606.db2.gz FYSBNTWTZBNNSQ-QTEQDKRBSA-N 1 1 561.635 3.097 50 30 KGEAMO C=C(C)COc1c(OC)cccc1[C@H](CC(N)=O)c1oc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O ZINC000524729144 1059011584 /nfs/dbraw/zinc/01/15/84/1059011584.db2.gz FYSBNTWTZBNNSQ-QTEQDKRBSA-N 1 1 561.635 3.097 50 30 KGEAMO C=C(C)COc1c(OC)cccc1[C@@H](CC(N)=O)c1oc(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O ZINC000524729145 1059011763 /nfs/dbraw/zinc/01/17/63/1059011763.db2.gz FYSBNTWTZBNNSQ-ZRCGQRJVSA-N 1 1 561.635 3.097 50 30 KGEAMO C=C(C)COc1c(OC)cccc1[C@@H](CC(N)=O)c1oc(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1O ZINC000524729145 1059011740 /nfs/dbraw/zinc/01/17/40/1059011740.db2.gz FYSBNTWTZBNNSQ-ZRCGQRJVSA-N 1 1 561.635 3.097 50 30 KGEAMO C=C(C)COc1ccc([C@H](CC(N)=O)c2oc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000524730187 1059013501 /nfs/dbraw/zinc/01/35/01/1059013501.db2.gz YUYHZJXIUVBCTE-IZIIKQMZSA-N 1 1 531.609 3.089 50 30 KGEAMO C=C(C)COc1ccc([C@H](CC(N)=O)c2oc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000524730187 1059013481 /nfs/dbraw/zinc/01/34/81/1059013481.db2.gz YUYHZJXIUVBCTE-IZIIKQMZSA-N 1 1 531.609 3.089 50 30 KGEAMO C=C(C)COc1ccc([C@@H](CC(N)=O)c2oc(C[N@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000524730188 1059013443 /nfs/dbraw/zinc/01/34/43/1059013443.db2.gz YUYHZJXIUVBCTE-NHCICSSKSA-N 1 1 531.609 3.089 50 30 KGEAMO C=C(C)COc1ccc([C@@H](CC(N)=O)c2oc(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1 ZINC000524730188 1059013421 /nfs/dbraw/zinc/01/34/21/1059013421.db2.gz YUYHZJXIUVBCTE-NHCICSSKSA-N 1 1 531.609 3.089 50 30 KGEAMO CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@@H+](Cc2ccc(-c3ccccc3C#N)o2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952857340 1059590942 /nfs/dbraw/zinc/59/09/42/1059590942.db2.gz FDMAJMSXHBPWJP-AABXGLIISA-N 1 1 714.864 3.055 50 30 KGEAMO C=CCC(C)(C)C[N@H+]1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(ccc2OC)CCC(=O)NCCC1 ZINC000952864714 1059629409 /nfs/dbraw/zinc/62/94/09/1059629409.db2.gz LOGUMNGIYLAXBF-QHCPKHFHSA-N 1 1 544.737 3.174 50 30 KGEAMO COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CC[N@@H+](Cc3cccc(C#N)c3)C[C@@H]1NC(=O)CN(CCCO)C2=O ZINC000952868087 1059613262 /nfs/dbraw/zinc/61/32/62/1059613262.db2.gz YBYRGBLXSXORHP-VMPREFPWSA-N 1 1 584.673 3.473 50 30 KGEAMO COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CC[N@H+](Cc3cccc(C#N)c3)C[C@@H]1NC(=O)CN(CCCO)C2=O ZINC000952868087 1059613246 /nfs/dbraw/zinc/61/32/46/1059613246.db2.gz YBYRGBLXSXORHP-VMPREFPWSA-N 1 1 584.673 3.473 50 30 KGEAMO