smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccccc1 ZINC000014973090 561751662 /nfs/dbraw/zinc/75/16/62/561751662.db2.gz FLVUHEKLFZXMHW-UIOOFZCWSA-N -1 2 578.562 3.540 1 30 KHEFLM CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccccc1 ZINC000014973090 561751661 /nfs/dbraw/zinc/75/16/61/561751661.db2.gz FLVUHEKLFZXMHW-UIOOFZCWSA-N -1 2 578.562 3.540 1 30 KHEFLM COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)c2ccc(C#N)cc2)c1 ZINC000014973097 561751714 /nfs/dbraw/zinc/75/17/14/561751714.db2.gz SMJGQTJUQHWTMM-SVBPBHIXSA-N -1 2 608.588 3.549 1 30 KHEFLM COc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)c2ccc(C#N)cc2)c1 ZINC000014973097 561751712 /nfs/dbraw/zinc/75/17/12/561751712.db2.gz SMJGQTJUQHWTMM-SVBPBHIXSA-N -1 2 608.588 3.549 1 30 KHEFLM O=C([O-])c1cn(-c2ccc([N+](=O)[O-])cc2)c2cc(N3CCN(C/C(=N\O)c4ccc(F)cc4)CC3)c(F)cc2c1=O ZINC000026401382 561788511 /nfs/dbraw/zinc/78/85/11/561788511.db2.gz FBFYEVGYVYWZKR-QFMPWRQOSA-N -1 2 563.517 3.876 1 30 KHEFLM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\O)c4ccc(Cl)cc4)CC3)c(F)c21 ZINC000026404269 561789353 /nfs/dbraw/zinc/78/93/53/561789353.db2.gz GFTKQAPIXYLUTN-TURZUDJPSA-N -1 2 504.921 3.652 1 30 KHEFLM Cc1ccc(=O)n([C@@H](C(=O)[N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)OCO3)n1 ZINC000026668526 561811807 /nfs/dbraw/zinc/81/18/07/561811807.db2.gz UNDABRONVPLTMQ-RUZDIDTESA-N -1 2 503.536 3.882 1 30 KHEFLM Cc1ccc(=O)n([C@H](C(=O)[N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)OCO3)n1 ZINC000026668531 561811776 /nfs/dbraw/zinc/81/17/76/561811776.db2.gz UNDABRONVPLTMQ-VWLOTQADSA-N -1 2 503.536 3.882 1 30 KHEFLM CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@](=O)([O-])O)ccc3c2)ccc1OC ZINC000026818242 561820691 /nfs/dbraw/zinc/82/06/91/561820691.db2.gz MUKLVGWLLLQZPD-OAQYLSRUSA-N -1 2 625.587 3.983 1 30 KHEFLM CC[NH+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@@](=O)([O-])O)ccc3c2)ccc1OC ZINC000026818242 561820689 /nfs/dbraw/zinc/82/06/89/561820689.db2.gz MUKLVGWLLLQZPD-OAQYLSRUSA-N -1 2 625.587 3.983 1 30 KHEFLM CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])O)ccc3c2)ccc1OC ZINC000026818242 561820687 /nfs/dbraw/zinc/82/06/87/561820687.db2.gz MUKLVGWLLLQZPD-OAQYLSRUSA-N -1 2 625.587 3.983 1 30 KHEFLM CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])O)ccc3c2)ccc1OC ZINC000026818242 561820686 /nfs/dbraw/zinc/82/06/86/561820686.db2.gz MUKLVGWLLLQZPD-OAQYLSRUSA-N -1 2 625.587 3.983 1 30 KHEFLM CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@](=O)([O-])O)ccc3c2)ccc1OC ZINC000026818247 561820615 /nfs/dbraw/zinc/82/06/15/561820615.db2.gz MUKLVGWLLLQZPD-NRFANRHFSA-N -1 2 625.587 3.983 1 30 KHEFLM CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)[P@@](=O)([O-])O)ccc3c2)ccc1OC ZINC000026818247 561820613 /nfs/dbraw/zinc/82/06/13/561820613.db2.gz MUKLVGWLLLQZPD-NRFANRHFSA-N -1 2 625.587 3.983 1 30 KHEFLM CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])O)ccc3c2)ccc1OC ZINC000026818247 561820611 /nfs/dbraw/zinc/82/06/11/561820611.db2.gz MUKLVGWLLLQZPD-NRFANRHFSA-N -1 2 625.587 3.983 1 30 KHEFLM CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)[N-]C(=O)c2ccc3cc(C(F)(F)P(=O)([O-])O)ccc3c2)ccc1OC ZINC000026818247 561820609 /nfs/dbraw/zinc/82/06/09/561820609.db2.gz MUKLVGWLLLQZPD-NRFANRHFSA-N -1 2 625.587 3.983 1 30 KHEFLM C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(Br)cc4)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c32 ZINC000028712703 561953264 /nfs/dbraw/zinc/95/32/64/561953264.db2.gz TUXXOBGQADBXME-SNJRSOBTSA-N -1 2 559.392 3.555 1 30 KHEFLM N#Cc1ccccc1-c1ccc(CN2CCSC[C@H](NC(=O)c3ccc(O[P@@](=O)([O-])O)cc3)C2=O)cc1 ZINC000028756304 561956167 /nfs/dbraw/zinc/95/61/67/561956167.db2.gz UZDFCZCYSCDZQH-DEOSSOPVSA-N -1 2 537.534 3.571 1 30 KHEFLM N#Cc1ccccc1-c1ccc(CN2CCSC[C@H](NC(=O)c3ccc(O[P@](=O)([O-])O)cc3)C2=O)cc1 ZINC000028756304 561956164 /nfs/dbraw/zinc/95/61/64/561956164.db2.gz UZDFCZCYSCDZQH-DEOSSOPVSA-N -1 2 537.534 3.571 1 30 KHEFLM Cc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(=O)c2ccc(C#N)cc2)c1 ZINC000028821915 561966563 /nfs/dbraw/zinc/96/65/63/561966563.db2.gz TYMTUVXMOXNVDR-SVBPBHIXSA-N -1 2 592.589 3.849 1 30 KHEFLM Cc1cccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(=O)c2ccc(C#N)cc2)c1 ZINC000028821915 561966562 /nfs/dbraw/zinc/96/65/62/561966562.db2.gz TYMTUVXMOXNVDR-SVBPBHIXSA-N -1 2 592.589 3.849 1 30 KHEFLM CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](S)CCSC(=O)CCC(=O)[O-] ZINC000036757846 562061284 /nfs/dbraw/zinc/06/12/84/562061284.db2.gz YVAGASNKSLECAA-VQTJNVASSA-N -1 2 570.755 3.791 1 30 KHEFLM CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](S)CCSC(=O)CCC(=O)[O-] ZINC000036757847 562061265 /nfs/dbraw/zinc/06/12/65/562061265.db2.gz YVAGASNKSLECAA-PMACEKPBSA-N -1 2 570.755 3.791 1 30 KHEFLM CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](S)CCSC(=O)CCC(=O)[O-] ZINC000036757848 562061315 /nfs/dbraw/zinc/06/13/15/562061315.db2.gz YVAGASNKSLECAA-WOJBJXKFSA-N -1 2 570.755 3.791 1 30 KHEFLM CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](S)CCSC(=O)CCC(=O)[O-] ZINC000036757849 562061340 /nfs/dbraw/zinc/06/13/40/562061340.db2.gz YVAGASNKSLECAA-UXHICEINSA-N -1 2 570.755 3.791 1 30 KHEFLM Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(CO[P@](=O)([O-])O)c1=O ZINC000040919075 562084450 /nfs/dbraw/zinc/08/44/50/562084450.db2.gz FMDSAXRTQLNIOL-UHFFFAOYSA-N -1 2 504.798 3.537 1 30 KHEFLM Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(CO[P@@](=O)([O-])O)c1=O ZINC000040919075 562084448 /nfs/dbraw/zinc/08/44/48/562084448.db2.gz FMDSAXRTQLNIOL-UHFFFAOYSA-N -1 2 504.798 3.537 1 30 KHEFLM C[C@@H]1C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O[P@](=O)([O-])O)cc(O)c2C(=O)O1 ZINC000043070357 562645486 /nfs/dbraw/zinc/64/54/86/562645486.db2.gz NVYVTXXKUWONCX-SHWGKNIPSA-N -1 2 536.518 3.633 1 30 KHEFLM C[C@@H]1C/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O[P@@](=O)([O-])O)cc(O)c2C(=O)O1 ZINC000043070357 562645485 /nfs/dbraw/zinc/64/54/85/562645485.db2.gz NVYVTXXKUWONCX-SHWGKNIPSA-N -1 2 536.518 3.633 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780744 562682188 /nfs/dbraw/zinc/68/21/88/562682188.db2.gz QYIAKADHLCPZLU-LOYHVIPDSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780744 562682187 /nfs/dbraw/zinc/68/21/87/562682187.db2.gz QYIAKADHLCPZLU-LOYHVIPDSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780744 562682186 /nfs/dbraw/zinc/68/21/86/562682186.db2.gz QYIAKADHLCPZLU-LOYHVIPDSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780745 562682201 /nfs/dbraw/zinc/68/22/01/562682201.db2.gz QYIAKADHLCPZLU-XZWHSSHBSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780745 562682200 /nfs/dbraw/zinc/68/22/00/562682200.db2.gz QYIAKADHLCPZLU-XZWHSSHBSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccc2ccccc2c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780745 562682199 /nfs/dbraw/zinc/68/21/99/562682199.db2.gz QYIAKADHLCPZLU-XZWHSSHBSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049781082 562682646 /nfs/dbraw/zinc/68/26/46/562682646.db2.gz PZWBNXUUUJALHM-VSGBNLITSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049781082 562682645 /nfs/dbraw/zinc/68/26/45/562682645.db2.gz PZWBNXUUUJALHM-VSGBNLITSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049781082 562682644 /nfs/dbraw/zinc/68/26/44/562682644.db2.gz PZWBNXUUUJALHM-VSGBNLITSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049781083 562682597 /nfs/dbraw/zinc/68/25/97/562682597.db2.gz PZWBNXUUUJALHM-WUFINQPMSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049781083 562682596 /nfs/dbraw/zinc/68/25/96/562682596.db2.gz PZWBNXUUUJALHM-WUFINQPMSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1csc2ccccc12)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049781083 562682595 /nfs/dbraw/zinc/68/25/95/562682595.db2.gz PZWBNXUUUJALHM-WUFINQPMSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049781362 562683001 /nfs/dbraw/zinc/68/30/01/562683001.db2.gz WGABJRKLOKEWKR-LOYHVIPDSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049781362 562683000 /nfs/dbraw/zinc/68/30/00/562683000.db2.gz WGABJRKLOKEWKR-LOYHVIPDSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049781362 562682999 /nfs/dbraw/zinc/68/29/99/562682999.db2.gz WGABJRKLOKEWKR-LOYHVIPDSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049781363 562682985 /nfs/dbraw/zinc/68/29/85/562682985.db2.gz WGABJRKLOKEWKR-XZWHSSHBSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049781363 562682984 /nfs/dbraw/zinc/68/29/84/562682984.db2.gz WGABJRKLOKEWKR-XZWHSSHBSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc2ccccc21)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049781363 562682983 /nfs/dbraw/zinc/68/29/83/562682983.db2.gz WGABJRKLOKEWKR-XZWHSSHBSA-N -1 2 556.527 3.738 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049802419 562685665 /nfs/dbraw/zinc/68/56/65/562685665.db2.gz VVGHKVRWXMPQNH-VSGBNLITSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049802419 562685664 /nfs/dbraw/zinc/68/56/64/562685664.db2.gz VVGHKVRWXMPQNH-VSGBNLITSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049802419 562685663 /nfs/dbraw/zinc/68/56/63/562685663.db2.gz VVGHKVRWXMPQNH-VSGBNLITSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049802420 562685693 /nfs/dbraw/zinc/68/56/93/562685693.db2.gz VVGHKVRWXMPQNH-WUFINQPMSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049802420 562685692 /nfs/dbraw/zinc/68/56/92/562685692.db2.gz VVGHKVRWXMPQNH-WUFINQPMSA-N -1 2 562.556 3.799 1 30 KHEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cc2ccccc2s1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049802420 562685691 /nfs/dbraw/zinc/68/56/91/562685691.db2.gz VVGHKVRWXMPQNH-WUFINQPMSA-N -1 2 562.556 3.799 1 30 KHEFLM C=C[C@@H]1C[C@]1(NC(=O)[C@H](c1ccccc1)n1c(C)c(Cl)nc(NC(=O)OC(C)(C)C)c1=O)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000058583618 562700153 /nfs/dbraw/zinc/70/01/53/562700153.db2.gz GDRIGOKZLLTQEC-QMALHXIISA-N -1 2 606.101 3.651 1 30 KHEFLM CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N=NC(C(C)=O)=C([O-])c3ccccc3)c2)c1-c1ccccc1 ZINC000072136399 562727898 /nfs/dbraw/zinc/72/78/98/562727898.db2.gz XPTKRUAPMUPOHI-JWHWKPFMSA-N -1 2 686.732 3.707 1 30 KHEFLM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]34C)[C@@H]12 ZINC000072147718 562729839 /nfs/dbraw/zinc/72/98/39/562729839.db2.gz WRJZIYSNFOGUAQ-ZEJDLYSXSA-N -1 2 634.851 3.885 1 30 KHEFLM COc1cc(O)c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000073197723 562735425 /nfs/dbraw/zinc/73/54/25/562735425.db2.gz GBGBEPNHQREJDZ-SSEXGKCCSA-N -1 2 543.528 3.927 1 30 KHEFLM COc1cc(O)c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000073197723 562735424 /nfs/dbraw/zinc/73/54/24/562735424.db2.gz GBGBEPNHQREJDZ-SSEXGKCCSA-N -1 2 543.528 3.927 1 30 KHEFLM COc1cc(O)c2c(c1C(=O)NCc1cc(OC(C)=O)cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000073197723 562735423 /nfs/dbraw/zinc/73/54/23/562735423.db2.gz GBGBEPNHQREJDZ-SSEXGKCCSA-N -1 2 543.528 3.927 1 30 KHEFLM COC(=O)c1cc2ccccc2c(CNC(=O)c2c3c(c(O)cc2OC)[C@@]2(C)C(=CC(=O)C(=C(C)[O-])C2=O)O3)c1 ZINC000073198098 562735546 /nfs/dbraw/zinc/73/55/46/562735546.db2.gz VEXXUCKBZUYOCF-SSEXGKCCSA-N -1 2 543.528 3.788 1 30 KHEFLM COC(=O)c1cc2ccccc2c(CNC(=O)c2c3c(c(O)cc2OC)[C@@]2(C)C(=CC(=O)C(C(C)=O)=C2[O-])O3)c1 ZINC000073198098 562735545 /nfs/dbraw/zinc/73/55/45/562735545.db2.gz VEXXUCKBZUYOCF-SSEXGKCCSA-N -1 2 543.528 3.788 1 30 KHEFLM COC(=O)c1cc2ccccc2c(CNC(=O)c2c3c(c(O)cc2OC)[C@@]2(C)C(=CC([O-])=C(C(C)=O)C2=O)O3)c1 ZINC000073198098 562735544 /nfs/dbraw/zinc/73/55/44/562735544.db2.gz VEXXUCKBZUYOCF-SSEXGKCCSA-N -1 2 543.528 3.788 1 30 KHEFLM COc1cc(O)c2c(c1C(=O)NCc1cc(O)cc3ccccc31)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]21C ZINC000082156810 562740721 /nfs/dbraw/zinc/74/07/21/562740721.db2.gz CCBPZTVQNFLRDW-MUUNZHRXSA-N -1 2 501.491 3.707 1 30 KHEFLM COc1cc(O)c2c(c1C(=O)NCc1cc(O)cc3ccccc31)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]21C ZINC000082156810 562740720 /nfs/dbraw/zinc/74/07/20/562740720.db2.gz CCBPZTVQNFLRDW-MUUNZHRXSA-N -1 2 501.491 3.707 1 30 KHEFLM COc1cc(O)c2c(c1C(=O)NCc1cc(O)cc3ccccc31)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]21C ZINC000082156810 562740719 /nfs/dbraw/zinc/74/07/19/562740719.db2.gz CCBPZTVQNFLRDW-MUUNZHRXSA-N -1 2 501.491 3.707 1 30 KHEFLM COc1cc(=O)c2c(O)c(NCCS(=O)(=O)[O-])c3c4c2c1c1c(OC)cc(=O)c2c(O)c(OC)c(c4c21)C(C(C)=O)=C(C)C3 ZINC000084668423 562747628 /nfs/dbraw/zinc/74/76/28/562747628.db2.gz GUGJVYVHPBEHNN-UHFFFAOYSA-N -1 2 621.620 3.551 1 30 KHEFLM Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)[NH3+])c1 ZINC000085594055 560064828 /nfs/dbraw/zinc/06/48/28/560064828.db2.gz RDDNHEKZAJMVDR-GSTZTXNGSA-N -1 2 534.609 3.844 1 30 biogenic,in-vitro KHEFLM Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)C1C(=O)C=C[C@H](O)[C@]1(C)O3)C([O-])=C1C(=O)C=C[C@H](O)[C@]1(C)O2 ZINC000100091400 562806781 /nfs/dbraw/zinc/80/67/81/562806781.db2.gz KMDRWTGFZLUZEY-NEUGYGHLSA-N -1 2 546.528 3.535 1 30 in-vitro KHEFLM Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=O)C1C(=O)C=C[C@H](O)[C@]1(C)O3)C([O-])=C1C(=O)C=CC(=O)[C@]1(C)O2 ZINC000100091409 562806784 /nfs/dbraw/zinc/80/67/84/562806784.db2.gz DRYAIORIKWDUCC-AHFZSLFQSA-N -1 2 544.512 3.743 1 30 in-vitro KHEFLM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=N[O-])c2cc(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)ccc2C3=NO)C1 ZINC000142839650 562834351 /nfs/dbraw/zinc/83/43/51/562834351.db2.gz GAPRVZKWPDRAJA-FGYAAKKASA-N -1 2 588.752 3.786 1 30 KHEFLM CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150346956 562843219 /nfs/dbraw/zinc/84/32/19/562843219.db2.gz WRLHYRADHSNDLJ-NKSNWBLISA-N -1 2 708.669 3.515 1 30 in-vitro KHEFLM CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c(O)c3C(=O)C1C(=O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150346956 562843218 /nfs/dbraw/zinc/84/32/18/562843218.db2.gz WRLHYRADHSNDLJ-NKSNWBLISA-N -1 2 708.669 3.515 1 30 in-vitro KHEFLM CC(=O)OC[C@]12Oc3c(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)ccc(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150533066 562843854 /nfs/dbraw/zinc/84/38/54/562843854.db2.gz YBGFZNDZFDEJRN-NKSNWBLISA-N -1 2 708.669 3.515 1 30 KHEFLM CC(=O)OC[C@]12Oc3c(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)ccc(O)c3C(=O)C1C(=O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150533066 562843853 /nfs/dbraw/zinc/84/38/53/562843853.db2.gz YBGFZNDZFDEJRN-NKSNWBLISA-N -1 2 708.669 3.515 1 30 KHEFLM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)Nc1nc(cs1)CC/C=C\c1ccc3ccnc(c3c1)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000150540503 562844160 /nfs/dbraw/zinc/84/41/60/562844160.db2.gz TXLGLIPEXPDEJI-BCFOHVMOSA-N -1 2 704.875 3.805 1 30 KHEFLM C=CC[N@@H+]1CC[C@@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1 ZINC000169347455 562861953 /nfs/dbraw/zinc/86/19/53/562861953.db2.gz PGTJOSSSBWAALE-PXDATVDWSA-N -1 2 509.628 3.525 1 30 KHEFLM COc1ccc(-c2c(C#N)c(S)n(-c3ccc(S(=O)(=O)[N-]c4onc(C)c4C)cc3)c(=O)c2C#N)cc1 ZINC000299832191 562885758 /nfs/dbraw/zinc/88/57/58/562885758.db2.gz SLAYETPBNVWXAZ-UHFFFAOYSA-N -1 2 533.591 3.951 1 30 KHEFLM O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCCCCC3)ccc1C2=NO)N1CCCCCC1 ZINC000474608545 562905501 /nfs/dbraw/zinc/90/55/01/562905501.db2.gz MOYIFSUTROKLMV-UHFFFAOYSA-N -1 2 560.698 3.583 1 30 KHEFLM