smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC=O)[C@H]5SC4)cn(CCF)c3c2F)CC1 ZINC000003917952 561685241 /nfs/dbraw/zinc/68/52/41/561685241.db2.gz RCMUTAQFNRKFSP-HOYKHHGWSA-N 0 2 609.583 0.526 1 0 KCAFLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I ZINC000013520175 561717031 /nfs/dbraw/zinc/71/70/31/561717031.db2.gz BMWYPIWSQSWTKG-UHFFFAOYSA-N 0 2 503.325 0.549 1 0 KCAFLN NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000013835666 561734305 /nfs/dbraw/zinc/73/43/05/561734305.db2.gz XNOCKRPGZKAOEL-OALUTQOASA-N 0 2 516.605 0.767 1 0 KCAFLN NS(=O)(=O)c1ccc(NC(=S)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000013835666 561734304 /nfs/dbraw/zinc/73/43/04/561734304.db2.gz XNOCKRPGZKAOEL-OALUTQOASA-N 0 2 516.605 0.767 1 0 KCAFLN Nc1c(Br)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I ZINC000014948370 561744911 /nfs/dbraw/zinc/74/49/11/561744911.db2.gz YAHPNJWQRCEXRQ-UHFFFAOYSA-N 0 2 540.184 0.936 1 0 KCAFLN Nc1c(I)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I ZINC000014948373 561744846 /nfs/dbraw/zinc/74/48/46/561744846.db2.gz GZOGYGSYSRTUBF-UHFFFAOYSA-N 0 2 587.184 0.778 1 0 KCAFLN O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)N[C@@H]2C[NH2+]C[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026152331 561767768 /nfs/dbraw/zinc/76/77/68/561767768.db2.gz STEGBXHZVWLLAP-IAGOWNOFSA-N 0 2 521.482 0.938 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)N[C@@H](C(N)=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-] ZINC000026404597 561789712 /nfs/dbraw/zinc/78/97/12/561789712.db2.gz GZZHKYWAQZDBLN-HQQTUDOKSA-N 0 2 655.753 0.891 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)N[C@@H](C(N)=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-] ZINC000026404597 561789710 /nfs/dbraw/zinc/78/97/10/561789710.db2.gz GZZHKYWAQZDBLN-HQQTUDOKSA-N 0 2 655.753 0.891 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)N[C@H](C(N)=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-] ZINC000026404600 561789740 /nfs/dbraw/zinc/78/97/40/561789740.db2.gz GZZHKYWAQZDBLN-KTHKBMNISA-N 0 2 655.753 0.891 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)N[C@H](C(N)=O)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)[O-] ZINC000026404600 561789739 /nfs/dbraw/zinc/78/97/39/561789739.db2.gz GZZHKYWAQZDBLN-KTHKBMNISA-N 0 2 655.753 0.891 1 0 KCAFLN CCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000026576010 561799686 /nfs/dbraw/zinc/79/96/86/561799686.db2.gz OUFXJDFGTVRKKM-UHFFFAOYSA-N 0 2 534.639 0.444 1 0 KCAFLN CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C ZINC000026828270 561822329 /nfs/dbraw/zinc/82/23/29/561822329.db2.gz WQFIXFLIBHKDSR-BQXGFVACSA-N 0 2 650.720 0.931 1 0 KCAFLN CC(C)(C)[C@H](NC(=O)CCc1c[nH]c[nH+]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027105964 561840145 /nfs/dbraw/zinc/84/01/45/561840145.db2.gz PPHNUTLPTANUKD-SXWKCWPCSA-N 0 2 540.621 0.662 1 0 KCAFLN CC(C)(C)[C@H](NC(=O)CCc1c[nH+]c[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027105964 561840143 /nfs/dbraw/zinc/84/01/43/561840143.db2.gz PPHNUTLPTANUKD-SXWKCWPCSA-N 0 2 540.621 0.662 1 0 KCAFLN CC(C)(C)[C@H](NC(=O)Cc1c[nH+]c[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027105971 561840170 /nfs/dbraw/zinc/84/01/70/561840170.db2.gz BVCQRIMNJALALQ-CNNODRBYSA-N 0 2 526.594 0.272 1 0 KCAFLN CC(C)(C)[C@H](NC(=O)Cc1c[nH]c[nH+]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000027105971 561840168 /nfs/dbraw/zinc/84/01/68/561840168.db2.gz BVCQRIMNJALALQ-CNNODRBYSA-N 0 2 526.594 0.272 1 0 KCAFLN CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027436118 561860065 /nfs/dbraw/zinc/86/00/65/561860065.db2.gz XFTMEFVDXFMXNJ-MGCKMXKFSA-N 0 2 650.737 0.291 1 0 KCAFLN CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2c[nH+]c[nH]2)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000027436118 561860064 /nfs/dbraw/zinc/86/00/64/561860064.db2.gz XFTMEFVDXFMXNJ-MGCKMXKFSA-N 0 2 650.737 0.291 1 0 KCAFLN NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000027553341 561868610 /nfs/dbraw/zinc/86/86/10/561868610.db2.gz XNOCKRPGZKAOEL-MOPGFXCFSA-N 0 2 516.605 0.767 1 0 KCAFLN NS(=O)(=O)c1ccc(NC(=S)N[C@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000027553341 561868609 /nfs/dbraw/zinc/86/86/09/561868609.db2.gz XNOCKRPGZKAOEL-MOPGFXCFSA-N 0 2 516.605 0.767 1 0 KCAFLN C[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC=O)[C@@H]5SC4)cn(CCF)c3c2F)CC1 ZINC000027900829 561890995 /nfs/dbraw/zinc/89/09/95/561890995.db2.gz RCMUTAQFNRKFSP-KOSHJBKYSA-N 0 2 609.583 0.526 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)[O-] ZINC000028013625 561896830 /nfs/dbraw/zinc/89/68/30/561896830.db2.gz WEBBJPGIYDHVGY-VHFKECKOSA-N 0 2 660.769 0.807 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)[O-] ZINC000028013625 561896829 /nfs/dbraw/zinc/89/68/29/561896829.db2.gz WEBBJPGIYDHVGY-VHFKECKOSA-N 0 2 660.769 0.807 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C(=O)NCCCC(=O)[O-] ZINC000028020607 561898449 /nfs/dbraw/zinc/89/84/49/561898449.db2.gz WEBBJPGIYDHVGY-CKRDVPRESA-N 0 2 660.769 0.807 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)[C@H](O)C(=O)NCCCC(=O)[O-] ZINC000028020607 561898448 /nfs/dbraw/zinc/89/84/48/561898448.db2.gz WEBBJPGIYDHVGY-CKRDVPRESA-N 0 2 660.769 0.807 1 0 KCAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)OC[C@H]4C=C[C@H](n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 ZINC000028102005 561901725 /nfs/dbraw/zinc/90/17/25/561901725.db2.gz QTYCOBPHZQCRJA-UZUQRXQVSA-N 0 2 583.573 0.836 1 0 KCAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)OC[C@@H]4C=C[C@H](n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 ZINC000028102012 561901800 /nfs/dbraw/zinc/90/18/00/561901800.db2.gz QTYCOBPHZQCRJA-GAJHUEQPSA-N 0 2 583.573 0.836 1 0 KCAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)OC[C@H]4C=C[C@@H](n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 ZINC000028102019 561901788 /nfs/dbraw/zinc/90/17/88/561901788.db2.gz QTYCOBPHZQCRJA-HXOBKFHXSA-N 0 2 583.573 0.836 1 0 KCAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)OC[C@@H]4C=C[C@@H](n5cc(C)c(=O)[nH]c5=O)O4)CC3)cc21 ZINC000028102027 561901763 /nfs/dbraw/zinc/90/17/63/561901763.db2.gz QTYCOBPHZQCRJA-SBUREZEXSA-N 0 2 583.573 0.836 1 0 KCAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O ZINC000028125325 561904954 /nfs/dbraw/zinc/90/49/54/561904954.db2.gz YDWMZYBWKLFQKO-AKSNENBUSA-N 0 2 530.586 0.200 1 0 KCAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O ZINC000028125331 561904886 /nfs/dbraw/zinc/90/48/86/561904886.db2.gz YDWMZYBWKLFQKO-BXNZUYAZSA-N 0 2 530.586 0.200 1 0 KCAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000028128616 561905202 /nfs/dbraw/zinc/90/52/02/561905202.db2.gz ZFUKMGBZRXETJQ-HKUYNNGSSA-N 0 2 576.655 0.203 1 0 KCAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O ZINC000028128621 561905279 /nfs/dbraw/zinc/90/52/79/561905279.db2.gz ZFUKMGBZRXETJQ-PKOBYXMFSA-N 0 2 576.655 0.203 1 0 KCAFLN CCCC[N@@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028129181 561905430 /nfs/dbraw/zinc/90/54/30/561905430.db2.gz CSEDBYKWGJUWMQ-FUHWJXTLSA-N 0 2 520.591 0.306 1 0 KCAFLN CCCC[N@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028129181 561905428 /nfs/dbraw/zinc/90/54/28/561905428.db2.gz CSEDBYKWGJUWMQ-FUHWJXTLSA-N 0 2 520.591 0.306 1 0 KCAFLN CCCC[N@@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028129186 561905440 /nfs/dbraw/zinc/90/54/40/561905440.db2.gz CSEDBYKWGJUWMQ-WMZOPIPTSA-N 0 2 520.591 0.306 1 0 KCAFLN CCCC[N@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028129186 561905438 /nfs/dbraw/zinc/90/54/38/561905438.db2.gz CSEDBYKWGJUWMQ-WMZOPIPTSA-N 0 2 520.591 0.306 1 0 KCAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O ZINC000028129191 561905407 /nfs/dbraw/zinc/90/54/07/561905407.db2.gz MDRQEFUKIMUQFX-UNMCSNQZSA-N 0 2 566.619 0.632 1 0 KCAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O ZINC000028129198 561905353 /nfs/dbraw/zinc/90/53/53/561905353.db2.gz MDRQEFUKIMUQFX-RBBKRZOGSA-N 0 2 566.619 0.632 1 0 KCAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O ZINC000028132747 561906036 /nfs/dbraw/zinc/90/60/36/561906036.db2.gz HDXDXAKYCMKPSF-FPOVZHCZSA-N 0 2 552.592 0.589 1 0 KCAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O ZINC000028132754 561906012 /nfs/dbraw/zinc/90/60/12/561906012.db2.gz HDXDXAKYCMKPSF-PZJWPPBQSA-N 0 2 552.592 0.589 1 0 KCAFLN CCCCC[N@@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028135948 561906565 /nfs/dbraw/zinc/90/65/65/561906565.db2.gz GGRODTCKLDDOBP-PKOBYXMFSA-N 0 2 534.618 0.696 1 0 KCAFLN CCCCC[N@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028135948 561906563 /nfs/dbraw/zinc/90/65/63/561906563.db2.gz GGRODTCKLDDOBP-PKOBYXMFSA-N 0 2 534.618 0.696 1 0 KCAFLN CCCCC[N@@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028135955 561906643 /nfs/dbraw/zinc/90/66/43/561906643.db2.gz GGRODTCKLDDOBP-HKUYNNGSSA-N 0 2 534.618 0.696 1 0 KCAFLN CCCCC[N@H+](C)CNCC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028135955 561906641 /nfs/dbraw/zinc/90/66/41/561906641.db2.gz GGRODTCKLDDOBP-HKUYNNGSSA-N 0 2 534.618 0.696 1 0 KCAFLN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)[C@H](O)[C@@H]1O ZINC000028570320 561938731 /nfs/dbraw/zinc/93/87/31/561938731.db2.gz XRXUXEPVFQZOHN-RQXXJAGISA-N 0 2 587.575 0.323 1 0 KCAFLN CC1(C)O[C@@H]2CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4F)OC(C)(C)O[C@H]3[C@@H]2O1 ZINC000028818635 561965374 /nfs/dbraw/zinc/96/53/74/561965374.db2.gz BTMYCYUSKNWPJE-MBIULKOWSA-N 0 2 654.746 0.810 1 0 KCAFLN Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892676 561978498 /nfs/dbraw/zinc/97/84/98/561978498.db2.gz FMMBVZGWJZFRLY-UHFFFAOYSA-N 0 2 594.650 0.738 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000029127982 562000485 /nfs/dbraw/zinc/00/04/85/562000485.db2.gz ZLKMYLKXFFQSEV-WBAQKLHDSA-N 0 2 733.658 0.962 1 0 KCAFLN C[C@@H]1CCN(C(=O)[C@H](CCCNC(N)[NH3+])NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)[O-])C1 ZINC000029336158 562014299 /nfs/dbraw/zinc/01/42/99/562014299.db2.gz PZSNQMCWCJJINB-XYVMCAHJSA-N 0 2 510.661 0.220 1 0 KCAFLN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)[NH3+])C(=O)N2CC[C@H](C)C[C@@H]2C(=O)[O-])C1 ZINC000029336164 562014280 /nfs/dbraw/zinc/01/42/80/562014280.db2.gz PZSNQMCWCJJINB-CIRFHOKZSA-N 0 2 510.661 0.220 1 0 KCAFLN C[C@@H]1CCN(C(=O)[C@H](CCCNC(N)[NH3+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)[C@@H](C(=O)[O-])C1 ZINC000029336167 562014294 /nfs/dbraw/zinc/01/42/94/562014294.db2.gz PZSNQMCWCJJINB-MXSMSXNCSA-N 0 2 510.661 0.220 1 0 KCAFLN C[C@H]1CCN(C(=O)[C@H](CCCNC(N)[NH3+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)[C@@H](C(=O)[O-])C1 ZINC000029336171 562014324 /nfs/dbraw/zinc/01/43/24/562014324.db2.gz PZSNQMCWCJJINB-UOVPBQLFSA-N 0 2 510.661 0.220 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029404585 562020416 /nfs/dbraw/zinc/02/04/16/562020416.db2.gz DBVPQNAZEWIVCY-VUUZQCJOSA-N 0 2 586.646 0.663 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cc(O)ccc1O)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029404585 562020415 /nfs/dbraw/zinc/02/04/15/562020415.db2.gz DBVPQNAZEWIVCY-VUUZQCJOSA-N 0 2 586.646 0.663 1 0 KCAFLN NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])ccc1Cl ZINC000029474371 562026249 /nfs/dbraw/zinc/02/62/49/562026249.db2.gz CNASCDCRNFSTMP-ROUUACIJSA-N 0 2 519.967 0.864 1 0 KCAFLN NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])ccc1Cl ZINC000029474371 562026248 /nfs/dbraw/zinc/02/62/48/562026248.db2.gz CNASCDCRNFSTMP-ROUUACIJSA-N 0 2 519.967 0.864 1 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C[N@@H+]1CC[C@H](c2c(O)cc(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c3c(=O)cc(-c4ccccc4Cl)oc32)[C@H](O)C1 ZINC000084428479 562743039 /nfs/dbraw/zinc/74/30/39/562743039.db2.gz UHXNBWBWHRRRLQ-FBZHJIONSA-N 0 2 577.970 0.870 1 0 KCAFLN Cn1c[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(NCc3ccc(-c4ccccc4)cc3)[nH]c(=O)c21 ZINC000084652359 562746506 /nfs/dbraw/zinc/74/65/06/562746506.db2.gz ITGVKFCOFNRLMN-ZDXOVATRSA-O 0 2 544.481 0.557 1 0 KCAFLN Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(NCc3ccc(-c4ccccc4)cc3)[nH]c(=O)c21 ZINC000084652359 562746505 /nfs/dbraw/zinc/74/65/05/562746505.db2.gz ITGVKFCOFNRLMN-ZDXOVATRSA-O 0 2 544.481 0.557 1 0 KCAFLN CC1(C)O[C@@H]2[C@@H](CO[P@](=O)([O-])O)O[C@@H]([n+]3cn(CCOc4ccc(Cl)cc4)c4c3nc(N)[nH]c4=O)[C@@H]2O1 ZINC000084654995 562747370 /nfs/dbraw/zinc/74/73/70/562747370.db2.gz PYFSHRHJFPDMPM-NVQRDWNXSA-O 0 2 558.892 0.854 1 0 KCAFLN CC1(C)O[C@@H]2[C@@H](CO[P@@](=O)([O-])O)O[C@@H]([n+]3cn(CCOc4ccc(Cl)cc4)c4c3nc(N)[nH]c4=O)[C@@H]2O1 ZINC000084654995 562747369 /nfs/dbraw/zinc/74/73/69/562747369.db2.gz PYFSHRHJFPDMPM-NVQRDWNXSA-O 0 2 558.892 0.854 1 0 KCAFLN Cn1c[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N(Cc3ccccc3)Cc3ccccc3)[nH]c(=O)c21 ZINC000084707226 562750087 /nfs/dbraw/zinc/75/00/87/562750087.db2.gz QYBIPFJFTGQMLJ-UMCMBGNQSA-O 0 2 558.508 0.484 1 0 KCAFLN Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c2nc(N(Cc3ccccc3)Cc3ccccc3)[nH]c(=O)c21 ZINC000084707226 562750086 /nfs/dbraw/zinc/75/00/86/562750086.db2.gz QYBIPFJFTGQMLJ-UMCMBGNQSA-O 0 2 558.508 0.484 1 0 KCAFLN CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH2+]C[NH2+]C)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])C1=C2CCC(Cc3ccncc3)=C[C@H]2C(=O)O1 ZINC000085507618 565131744 /nfs/dbraw/zinc/13/17/44/565131744.db2.gz LGNGTCUCYFXGEV-PUJHRNRVSA-N 0 2 647.751 0.677 1 0 biogenic,in-vitro KCAFLN C[NH2+]C[NH2+][C@@H](CCC(=O)N[C@@H](CS[C@@]12C[C@H](C)CC[C@H]1C[C@H]1CC=C[C@H]3C(=O)OC2=C31)C(=O)N[C@@H](O)C(=O)[O-])C(=O)[O-] ZINC000085507711 565131704 /nfs/dbraw/zinc/13/17/04/565131704.db2.gz HENUWDLGBWLNSO-DZEFOFHPSA-N 0 2 608.714 0.305 1 0 biogenic,in-vitro KCAFLN CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH2+]C[NH2+]C)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C(CCCO)[C@H]3C(=O)OC1=C32 ZINC000085507719 565131722 /nfs/dbraw/zinc/13/17/22/565131722.db2.gz CQPYKRNMIPOZLL-GARXRTFHSA-N 0 2 640.756 0.202 1 0 biogenic,in-vitro KCAFLN CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH2+]C[NH2+]C)C(=O)[O-])C(=O)N[C@@H](O)C(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32 ZINC000085507755 560074388 /nfs/dbraw/zinc/07/43/88/560074388.db2.gz QVOGHWFGCOQRFE-GENGGWCRSA-N 0 2 582.676 0.059 1 0 biogenic,in-vitro KCAFLN CCC[C@]1(SC[C@H](NC(=O)CC[C@H]([NH2+]C[NH2+]C)C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]2CC=C[C@H]3C(=O)OC1=C32 ZINC000085507799 560074244 /nfs/dbraw/zinc/07/42/44/560074244.db2.gz PGONBODOMSCJCG-LPEPAUGUSA-N 0 2 566.677 0.741 1 0 biogenic,in-vitro KCAFLN CCC[C@@H](SC[C@H](NC(=O)CC[C@H]([NH2+]C[NH2+]C)C(=O)[O-])C(=O)NCC(=O)[O-])C1=C2CCC=C[C@H]2C(=O)O1 ZINC000085507810 560074225 /nfs/dbraw/zinc/07/42/25/560074225.db2.gz HQIFDGMJSBYFSV-VSZNYVQBSA-N 0 2 540.639 0.351 1 0 biogenic,in-vitro KCAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nc(=S)o[nH]2)c1 ZINC000095535772 562753836 /nfs/dbraw/zinc/75/38/36/562753836.db2.gz SLYMHKOICKJMFY-JYIQTIOUSA-N 0 2 824.893 0.409 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2n[nH]c(=S)n2C)c1 ZINC000095538434 562754785 /nfs/dbraw/zinc/75/47/85/562754785.db2.gz GAWZASKZXBXMMH-YVYWWIFKSA-N 0 2 837.936 0.529 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(=O)NC[C@@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095546901 562758566 /nfs/dbraw/zinc/75/85/66/562758566.db2.gz NWJQONJUCQTIOU-ANADJXLMSA-N 0 2 770.848 0.332 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095547004 562758650 /nfs/dbraw/zinc/75/86/50/562758650.db2.gz NWJQONJUCQTIOU-ABOOINFISA-N 0 2 770.848 0.332 1 0 KCAFLN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC[C@@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095547007 562758655 /nfs/dbraw/zinc/75/86/55/562758655.db2.gz WZCKNGPFDZAUDN-PVAFOZJBSA-N 0 2 748.842 0.280 1 0 KCAFLN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[nH]n1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC[C@](O)(Cc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000095547008 562758659 /nfs/dbraw/zinc/75/86/59/562758659.db2.gz WZCKNGPFDZAUDN-MMJWUUHPSA-N 0 2 748.842 0.280 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095548212 562759164 /nfs/dbraw/zinc/75/91/64/562759164.db2.gz IFIKNQQQCVILSJ-WSLLFAHXSA-N 0 2 820.949 0.163 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095548212 562759163 /nfs/dbraw/zinc/75/91/63/562759163.db2.gz IFIKNQQQCVILSJ-WSLLFAHXSA-N 0 2 820.949 0.163 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095548642 562759369 /nfs/dbraw/zinc/75/93/69/562759369.db2.gz IFIKNQQQCVILSJ-VVKPWJFGSA-N 0 2 820.949 0.163 1 0 KCAFLN CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095548642 562759368 /nfs/dbraw/zinc/75/93/68/562759368.db2.gz IFIKNQQQCVILSJ-VVKPWJFGSA-N 0 2 820.949 0.163 1 0 KCAFLN CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O ZINC000095552917 562760810 /nfs/dbraw/zinc/76/08/10/562760810.db2.gz MNILRWMPLGZYRG-OZDPOCAXSA-N 0 2 648.761 0.303 1 0 KCAFLN CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000095558472 562762459 /nfs/dbraw/zinc/76/24/59/562762459.db2.gz LRVVOOPVEJSPJK-VGGFQOEISA-N 0 2 657.769 0.503 1 0 KCAFLN CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-] ZINC000095558472 562762458 /nfs/dbraw/zinc/76/24/58/562762458.db2.gz LRVVOOPVEJSPJK-VGGFQOEISA-N 0 2 657.769 0.503 1 0 KCAFLN CC[C@H](C)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O ZINC000095560610 562763098 /nfs/dbraw/zinc/76/30/98/562763098.db2.gz GPDRWULXOJRYOR-GSOHRVMQSA-N 0 2 767.929 0.203 1 0 KCAFLN CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H]1CCCCNC1=O ZINC000095563671 562764012 /nfs/dbraw/zinc/76/40/12/562764012.db2.gz IWFLVMKSFVNVFK-GGJLSIIISA-N 0 2 809.966 0.381 1 0 KCAFLN CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H]1CCCCNC1=O ZINC000095563671 562764011 /nfs/dbraw/zinc/76/40/11/562764011.db2.gz IWFLVMKSFVNVFK-GGJLSIIISA-N 0 2 809.966 0.381 1 0 KCAFLN CC(=O)OC1C2C(O)C34OC2(C)COC(=O)c2cnccc2C(C)C(C)(O)C(=O)OC(C(OC(C)=O)C(OC(C)=O)C3(COC(=O)c2ccoc2)C1OC(C)=O)C4(C)O ZINC000095592909 562776047 /nfs/dbraw/zinc/77/60/47/562776047.db2.gz MNVOPRXPCYEJHJ-NQSZRPNPSA-N 0 2 831.777 0.465 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1nn[n-]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(OC(F)(F)F)c1 ZINC000095608096 562783364 /nfs/dbraw/zinc/78/33/64/562783364.db2.gz WOXJXHWLLGQBBZ-WBAQKLHDSA-N 0 2 748.764 0.554 1 0 KCAFLN CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000095609686 562783951 /nfs/dbraw/zinc/78/39/51/562783951.db2.gz LCGRSLFZYGRZGX-NXPABNOZSA-N 0 2 777.942 0.007 1 0 KCAFLN CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000095609686 562783950 /nfs/dbraw/zinc/78/39/50/562783950.db2.gz LCGRSLFZYGRZGX-NXPABNOZSA-N 0 2 777.942 0.007 1 0 KCAFLN CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000095609687 562783945 /nfs/dbraw/zinc/78/39/45/562783945.db2.gz LCGRSLFZYGRZGX-ZSGYJWGQSA-N 0 2 777.942 0.007 1 0 KCAFLN CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000095609687 562783944 /nfs/dbraw/zinc/78/39/44/562783944.db2.gz LCGRSLFZYGRZGX-ZSGYJWGQSA-N 0 2 777.942 0.007 1 0 KCAFLN CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000095609688 562783931 /nfs/dbraw/zinc/78/39/31/562783931.db2.gz LCGRSLFZYGRZGX-YBYHVSLFSA-N 0 2 777.942 0.007 1 0 KCAFLN CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000095609688 562783930 /nfs/dbraw/zinc/78/39/30/562783930.db2.gz LCGRSLFZYGRZGX-YBYHVSLFSA-N 0 2 777.942 0.007 1 0 KCAFLN CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000095609689 562783927 /nfs/dbraw/zinc/78/39/27/562783927.db2.gz LCGRSLFZYGRZGX-VQKSECAYSA-N 0 2 777.942 0.007 1 0 KCAFLN CC(C)C[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000095609689 562783926 /nfs/dbraw/zinc/78/39/26/562783926.db2.gz LCGRSLFZYGRZGX-VQKSECAYSA-N 0 2 777.942 0.007 1 0 KCAFLN CCCC[NH2+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O ZINC000095610371 562784331 /nfs/dbraw/zinc/78/43/31/562784331.db2.gz FTMQIHCMTAAELO-IHZBLBIESA-N 0 2 757.897 0.182 1 0 KCAFLN CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000095613150 562786131 /nfs/dbraw/zinc/78/61/31/562786131.db2.gz OWFYOLLPJDLKHU-YYGRSCHNSA-N 0 2 800.980 0.140 1 0 KCAFLN CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000095613150 562786130 /nfs/dbraw/zinc/78/61/30/562786130.db2.gz OWFYOLLPJDLKHU-YYGRSCHNSA-N 0 2 800.980 0.140 1 0 KCAFLN COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095910094 560059150 /nfs/dbraw/zinc/05/91/50/560059150.db2.gz HMKANFUAEGLJJW-PFKOEMKTSA-N 0 2 504.444 0.629 1 0 biogenic,in-vitro KCAFLN COc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)ccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095910094 560059148 /nfs/dbraw/zinc/05/91/48/560059148.db2.gz HMKANFUAEGLJJW-PFKOEMKTSA-N 0 2 504.444 0.629 1 0 biogenic,in-vitro KCAFLN COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc(OC)c1O ZINC000095910771 560058380 /nfs/dbraw/zinc/05/83/80/560058380.db2.gz ABOCRUNJMFWRRX-GOKCNIJYSA-N 0 2 592.506 0.914 1 0 biogenic,in-vitro KCAFLN CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C1/CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)CO[P@](=O)([O-])O ZINC000096273548 562794568 /nfs/dbraw/zinc/79/45/68/562794568.db2.gz PIHUBYDDBLUDDL-KFBVOWOKSA-N 0 2 756.798 0.015 1 0 KCAFLN CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C1/CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)CO[P@@](=O)([O-])O ZINC000096273548 562794567 /nfs/dbraw/zinc/79/45/67/562794567.db2.gz PIHUBYDDBLUDDL-KFBVOWOKSA-N 0 2 756.798 0.015 1 0 KCAFLN COC(=O)CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OC)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100773938 571818852 /nfs/dbraw/zinc/81/88/52/571818852.db2.gz QYBKKYHYZHUTOL-DXHIOLLYSA-N 0 2 546.481 0.467 1 0 endogenous,in-man KCAFLN COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OC)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100773941 571818956 /nfs/dbraw/zinc/81/89/56/571818956.db2.gz QYBKKYHYZHUTOL-CUWBUZBVSA-N 0 2 546.481 0.467 1 0 endogenous,in-man KCAFLN COC(=O)CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OC)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100773944 571818909 /nfs/dbraw/zinc/81/89/09/571818909.db2.gz QYBKKYHYZHUTOL-HHIKBFIBSA-N 0 2 546.481 0.467 1 0 endogenous,in-man KCAFLN COC(=O)CC(=O)OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OC)cc2)c3=O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000100773946 571818981 /nfs/dbraw/zinc/81/89/81/571818981.db2.gz QYBKKYHYZHUTOL-JXDGIWJSSA-N 0 2 546.481 0.467 1 0 endogenous,in-man KCAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143946348 562835433 /nfs/dbraw/zinc/83/54/33/562835433.db2.gz VUJRGSSLLLCGCN-FQEVSTJZSA-N 0 2 571.678 0.690 1 0 KCAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143946348 562835432 /nfs/dbraw/zinc/83/54/32/562835432.db2.gz VUJRGSSLLLCGCN-FQEVSTJZSA-N 0 2 571.678 0.690 1 0 KCAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143946557 562835481 /nfs/dbraw/zinc/83/54/81/562835481.db2.gz VUJRGSSLLLCGCN-HXUWFJFHSA-N 0 2 571.678 0.690 1 0 KCAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143946557 562835480 /nfs/dbraw/zinc/83/54/80/562835480.db2.gz VUJRGSSLLLCGCN-HXUWFJFHSA-N 0 2 571.678 0.690 1 0 KCAFLN CC(C)(O)Cn1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1=O ZINC000143947902 562835470 /nfs/dbraw/zinc/83/54/70/562835470.db2.gz SKFPNNUTEWKSCM-GOSISDBHSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1ccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1=O ZINC000143947902 562835469 /nfs/dbraw/zinc/83/54/69/562835469.db2.gz SKFPNNUTEWKSCM-GOSISDBHSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1=O ZINC000143948158 562835468 /nfs/dbraw/zinc/83/54/68/562835468.db2.gz SKFPNNUTEWKSCM-SFHVURJKSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1=O ZINC000143948158 562835467 /nfs/dbraw/zinc/83/54/67/562835467.db2.gz SKFPNNUTEWKSCM-SFHVURJKSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1=O ZINC000143956608 562835508 /nfs/dbraw/zinc/83/55/08/562835508.db2.gz XBVMIXNWZDQONN-GOSISDBHSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1=O ZINC000143956608 562835507 /nfs/dbraw/zinc/83/55/07/562835507.db2.gz XBVMIXNWZDQONN-GOSISDBHSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1=O ZINC000143956757 562835485 /nfs/dbraw/zinc/83/54/85/562835485.db2.gz XBVMIXNWZDQONN-SFHVURJKSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1=O ZINC000143956757 562835484 /nfs/dbraw/zinc/83/54/84/562835484.db2.gz XBVMIXNWZDQONN-SFHVURJKSA-N 0 2 542.661 0.386 1 0 KCAFLN COc1cc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c(F)cn1 ZINC000143968846 562835529 /nfs/dbraw/zinc/83/55/29/562835529.db2.gz KVFSIGHCZGWKPN-MRXNPFEDSA-N 0 2 502.571 0.996 1 0 KCAFLN COc1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c(F)cn1 ZINC000143968846 562835528 /nfs/dbraw/zinc/83/55/28/562835528.db2.gz KVFSIGHCZGWKPN-MRXNPFEDSA-N 0 2 502.571 0.996 1 0 KCAFLN COc1cc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c(F)cn1 ZINC000143969036 562835526 /nfs/dbraw/zinc/83/55/26/562835526.db2.gz KVFSIGHCZGWKPN-INIZCTEOSA-N 0 2 502.571 0.996 1 0 KCAFLN COc1cc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c(F)cn1 ZINC000143969036 562835525 /nfs/dbraw/zinc/83/55/25/562835525.db2.gz KVFSIGHCZGWKPN-INIZCTEOSA-N 0 2 502.571 0.996 1 0 KCAFLN CN(C)S(=O)(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000143972273 562835524 /nfs/dbraw/zinc/83/55/24/562835524.db2.gz UZKZFLQFMKALJA-GOSISDBHSA-N 0 2 560.701 0.704 1 0 KCAFLN CN(C)S(=O)(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000143972273 562835523 /nfs/dbraw/zinc/83/55/23/562835523.db2.gz UZKZFLQFMKALJA-GOSISDBHSA-N 0 2 560.701 0.704 1 0 KCAFLN CN(C)S(=O)(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000143972492 562835531 /nfs/dbraw/zinc/83/55/31/562835531.db2.gz UZKZFLQFMKALJA-SFHVURJKSA-N 0 2 560.701 0.704 1 0 KCAFLN CN(C)S(=O)(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000143972492 562835530 /nfs/dbraw/zinc/83/55/30/562835530.db2.gz UZKZFLQFMKALJA-SFHVURJKSA-N 0 2 560.701 0.704 1 0 KCAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc4c3)cc2)C1 ZINC000143974691 562835584 /nfs/dbraw/zinc/83/55/84/562835584.db2.gz LOVYFHQVJWSQFH-LJQANCHMSA-N 0 2 566.683 0.661 1 0 KCAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc4c3)cc2)C1 ZINC000143974691 562835583 /nfs/dbraw/zinc/83/55/83/562835583.db2.gz LOVYFHQVJWSQFH-LJQANCHMSA-N 0 2 566.683 0.661 1 0 KCAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc4c3)cc2)C1 ZINC000143974893 562835582 /nfs/dbraw/zinc/83/55/82/562835582.db2.gz LOVYFHQVJWSQFH-IBGZPJMESA-N 0 2 566.683 0.661 1 0 KCAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc4c3)cc2)C1 ZINC000143974893 562835581 /nfs/dbraw/zinc/83/55/81/562835581.db2.gz LOVYFHQVJWSQFH-IBGZPJMESA-N 0 2 566.683 0.661 1 0 KCAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(CO)cc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143985692 562835568 /nfs/dbraw/zinc/83/55/68/562835568.db2.gz MZZKFUWXLQNZCS-QFIPXVFZSA-N 0 2 582.726 0.648 1 0 KCAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(CO)cc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143985692 562835567 /nfs/dbraw/zinc/83/55/67/562835567.db2.gz MZZKFUWXLQNZCS-QFIPXVFZSA-N 0 2 582.726 0.648 1 0 KCAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(CO)cc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143985888 562835551 /nfs/dbraw/zinc/83/55/51/562835551.db2.gz MZZKFUWXLQNZCS-JOCHJYFZSA-N 0 2 582.726 0.648 1 0 KCAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(CO)cc3)cc2s1)S(=O)(=O)CCN1CCOCC1 ZINC000143985888 562835550 /nfs/dbraw/zinc/83/55/50/562835550.db2.gz MZZKFUWXLQNZCS-JOCHJYFZSA-N 0 2 582.726 0.648 1 0 KCAFLN COCCn1cc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 ZINC000143991587 562835616 /nfs/dbraw/zinc/83/56/16/562835616.db2.gz SFELEZNLNGHFEX-MRXNPFEDSA-N 0 2 501.612 0.297 1 0 KCAFLN COCCn1cc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 ZINC000143991587 562835615 /nfs/dbraw/zinc/83/56/15/562835615.db2.gz SFELEZNLNGHFEX-MRXNPFEDSA-N 0 2 501.612 0.297 1 0 KCAFLN COCCn1cc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 ZINC000143991794 562835603 /nfs/dbraw/zinc/83/56/03/562835603.db2.gz SFELEZNLNGHFEX-INIZCTEOSA-N 0 2 501.612 0.297 1 0 KCAFLN COCCn1cc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cn1 ZINC000143991794 562835602 /nfs/dbraw/zinc/83/56/02/562835602.db2.gz SFELEZNLNGHFEX-INIZCTEOSA-N 0 2 501.612 0.297 1 0 KCAFLN COc1nccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1F ZINC000144036653 562835640 /nfs/dbraw/zinc/83/56/40/562835640.db2.gz IIPSIOSWWDKQIE-OAHLLOKOSA-N 0 2 502.571 0.996 1 0 KCAFLN COc1nccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1F ZINC000144036653 562835639 /nfs/dbraw/zinc/83/56/39/562835639.db2.gz IIPSIOSWWDKQIE-OAHLLOKOSA-N 0 2 502.571 0.996 1 0 KCAFLN COc1nccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1F ZINC000144036863 562835660 /nfs/dbraw/zinc/83/56/60/562835660.db2.gz IIPSIOSWWDKQIE-HNNXBMFYSA-N 0 2 502.571 0.996 1 0 KCAFLN COc1nccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1F ZINC000144036863 562835659 /nfs/dbraw/zinc/83/56/59/562835659.db2.gz IIPSIOSWWDKQIE-HNNXBMFYSA-N 0 2 502.571 0.996 1 0 KCAFLN COCCS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144081031 562835731 /nfs/dbraw/zinc/83/57/31/562835731.db2.gz YFZINBSYHYOTNS-QFIPXVFZSA-N 0 2 610.736 0.943 1 0 KCAFLN COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144081031 562835730 /nfs/dbraw/zinc/83/57/30/562835730.db2.gz YFZINBSYHYOTNS-QFIPXVFZSA-N 0 2 610.736 0.943 1 0 KCAFLN COCCS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144081248 562835697 /nfs/dbraw/zinc/83/56/97/562835697.db2.gz YFZINBSYHYOTNS-JOCHJYFZSA-N 0 2 610.736 0.943 1 0 KCAFLN COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2s1 ZINC000144081248 562835696 /nfs/dbraw/zinc/83/56/96/562835696.db2.gz YFZINBSYHYOTNS-JOCHJYFZSA-N 0 2 610.736 0.943 1 0 KCAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000144096789 562835803 /nfs/dbraw/zinc/83/58/03/562835803.db2.gz KAFFNZFGJICJKK-LJQANCHMSA-N 0 2 566.683 0.661 1 0 KCAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000144096789 562835802 /nfs/dbraw/zinc/83/58/02/562835802.db2.gz KAFFNZFGJICJKK-LJQANCHMSA-N 0 2 566.683 0.661 1 0 KCAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000144096992 562835781 /nfs/dbraw/zinc/83/57/81/562835781.db2.gz KAFFNZFGJICJKK-IBGZPJMESA-N 0 2 566.683 0.661 1 0 KCAFLN CC1(O)CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000144096992 562835780 /nfs/dbraw/zinc/83/57/80/562835780.db2.gz KAFFNZFGJICJKK-IBGZPJMESA-N 0 2 566.683 0.661 1 0 KCAFLN CC(C)(O)Cn1cc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccc1=O ZINC000144127739 562835776 /nfs/dbraw/zinc/83/57/76/562835776.db2.gz UOIOVNGCZKONPW-GOSISDBHSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1cc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccc1=O ZINC000144127739 562835775 /nfs/dbraw/zinc/83/57/75/562835775.db2.gz UOIOVNGCZKONPW-GOSISDBHSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1cc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccc1=O ZINC000144127935 562835760 /nfs/dbraw/zinc/83/57/60/562835760.db2.gz UOIOVNGCZKONPW-SFHVURJKSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1cc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)ccc1=O ZINC000144127935 562835759 /nfs/dbraw/zinc/83/57/59/562835759.db2.gz UOIOVNGCZKONPW-SFHVURJKSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1cc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)ccc1=O ZINC000144227391 562835966 /nfs/dbraw/zinc/83/59/66/562835966.db2.gz BEBIZNYNHXYKLQ-GOSISDBHSA-N 0 2 542.661 0.386 1 0 KCAFLN CC(C)(O)Cn1cc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)ccc1=O ZINC000144227391 562835965 /nfs/dbraw/zinc/83/59/65/562835965.db2.gz BEBIZNYNHXYKLQ-GOSISDBHSA-N 0 2 542.661 0.386 1 0 KCAFLN 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LXWUJPDUKVBQIR-YLJYHZDGSA-N 0 2 566.683 0.661 1 0 KCAFLN CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)N4CC[C@@H](O)C4)cc3)cc2s1 ZINC000145524560 562837348 /nfs/dbraw/zinc/83/73/48/562837348.db2.gz LXWUJPDUKVBQIR-YLJYHZDGSA-N 0 2 566.683 0.661 1 0 KCAFLN Cc1cc2nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)N2CC(C)(O)C2)cc1 ZINC000145527139 562837351 /nfs/dbraw/zinc/83/73/51/562837351.db2.gz MPDNCAPXIWYHIY-HXUWFJFHSA-N 0 2 580.710 0.969 1 0 KCAFLN Cc1cc2nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)N2CC(C)(O)C2)cc1 ZINC000145527139 562837350 /nfs/dbraw/zinc/83/73/50/562837350.db2.gz MPDNCAPXIWYHIY-HXUWFJFHSA-N 0 2 580.710 0.969 1 0 KCAFLN Cc1cc2nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)N2CC(C)(O)C2)cc1 ZINC000145527332 562837338 /nfs/dbraw/zinc/83/73/38/562837338.db2.gz MPDNCAPXIWYHIY-FQEVSTJZSA-N 0 2 580.710 0.969 1 0 KCAFLN Cc1cc2nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc2cc1-c1ccc(C(=O)N2CC(C)(O)C2)cc1 ZINC000145527332 562837337 /nfs/dbraw/zinc/83/73/37/562837337.db2.gz MPDNCAPXIWYHIY-FQEVSTJZSA-N 0 2 580.710 0.969 1 0 KCAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)NCCc3ccc(F)cc3)ccc2s1 ZINC000145530814 562837306 /nfs/dbraw/zinc/83/73/06/562837306.db2.gz QCFSUMKENQKRFX-SFHVURJKSA-N 0 2 542.636 0.898 1 0 KCAFLN CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)NCCc3ccc(F)cc3)ccc2s1 ZINC000145530814 562837305 /nfs/dbraw/zinc/83/73/05/562837305.db2.gz QCFSUMKENQKRFX-SFHVURJKSA-N 0 2 542.636 0.898 1 0 KCAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)NCCc3ccc(F)cc3)ccc2s1 ZINC000145531012 562837331 /nfs/dbraw/zinc/83/73/31/562837331.db2.gz QCFSUMKENQKRFX-GOSISDBHSA-N 0 2 542.636 0.898 1 0 KCAFLN CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2cc(C(=O)NCCc3ccc(F)cc3)ccc2s1 ZINC000145531012 562837330 /nfs/dbraw/zinc/83/73/30/562837330.db2.gz QCFSUMKENQKRFX-GOSISDBHSA-N 0 2 542.636 0.898 1 0 KCAFLN COCCNC(=O)c1cccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 ZINC000146067460 562838108 /nfs/dbraw/zinc/83/81/08/562838108.db2.gz NAKPZQHCRPRHPD-LJQANCHMSA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1cccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 ZINC000146067460 562838107 /nfs/dbraw/zinc/83/81/07/562838107.db2.gz NAKPZQHCRPRHPD-LJQANCHMSA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1cccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 ZINC000146067660 562838121 /nfs/dbraw/zinc/83/81/21/562838121.db2.gz NAKPZQHCRPRHPD-IBGZPJMESA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1cccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)c1 ZINC000146067660 562838120 /nfs/dbraw/zinc/83/81/20/562838120.db2.gz NAKPZQHCRPRHPD-IBGZPJMESA-N 0 2 554.672 0.830 1 0 KCAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000146070124 562838152 /nfs/dbraw/zinc/83/81/52/562838152.db2.gz FYUCHDVXIQUWSJ-NRFANRHFSA-N 0 2 580.710 0.956 1 0 KCAFLN NS(=O)(=O)CCNC(=O)[C@@H](c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000146070124 562838151 /nfs/dbraw/zinc/83/81/51/562838151.db2.gz FYUCHDVXIQUWSJ-NRFANRHFSA-N 0 2 580.710 0.956 1 0 KCAFLN NS(=O)(=O)CCNC(=O)C(c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000146070321 562838167 /nfs/dbraw/zinc/83/81/67/562838167.db2.gz FYUCHDVXIQUWSJ-OAQYLSRUSA-N 0 2 580.710 0.956 1 0 KCAFLN NS(=O)(=O)CCNC(=O)[C@H](c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1)S(=O)(=O)CC1CC1 ZINC000146070321 562838166 /nfs/dbraw/zinc/83/81/66/562838166.db2.gz FYUCHDVXIQUWSJ-OAQYLSRUSA-N 0 2 580.710 0.956 1 0 KCAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1 ZINC000146071372 562838173 /nfs/dbraw/zinc/83/81/73/562838173.db2.gz TYKQJFYOXDKLDC-SFHVURJKSA-N 0 2 540.645 0.176 1 0 KCAFLN CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1 ZINC000146071372 562838172 /nfs/dbraw/zinc/83/81/72/562838172.db2.gz TYKQJFYOXDKLDC-SFHVURJKSA-N 0 2 540.645 0.176 1 0 KCAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1 ZINC000146071566 562838171 /nfs/dbraw/zinc/83/81/71/562838171.db2.gz TYKQJFYOXDKLDC-GOSISDBHSA-N 0 2 540.645 0.176 1 0 KCAFLN CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCO)cc3)cc2s1 ZINC000146071566 562838170 /nfs/dbraw/zinc/83/81/70/562838170.db2.gz TYKQJFYOXDKLDC-GOSISDBHSA-N 0 2 540.645 0.176 1 0 KCAFLN COC1CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000146074410 562838158 /nfs/dbraw/zinc/83/81/58/562838158.db2.gz VJSAWYZVLZLFPP-HXUWFJFHSA-N 0 2 566.683 0.925 1 0 KCAFLN COC1CN(C(=O)c2ccc(-c3ccc4nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000146074410 562838157 /nfs/dbraw/zinc/83/81/57/562838157.db2.gz VJSAWYZVLZLFPP-HXUWFJFHSA-N 0 2 566.683 0.925 1 0 KCAFLN COC1CN(C(=O)c2ccc(-c3ccc4nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000146074616 562838226 /nfs/dbraw/zinc/83/82/26/562838226.db2.gz VJSAWYZVLZLFPP-FQEVSTJZSA-N 0 2 566.683 0.925 1 0 KCAFLN COC1CN(C(=O)c2ccc(-c3ccc4nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc4c3)cc2)C1 ZINC000146074616 562838225 /nfs/dbraw/zinc/83/82/25/562838225.db2.gz VJSAWYZVLZLFPP-FQEVSTJZSA-N 0 2 566.683 0.925 1 0 KCAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146075661 562838235 /nfs/dbraw/zinc/83/82/35/562838235.db2.gz JSDFKSRMKQZLDQ-LJQANCHMSA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146075661 562838234 /nfs/dbraw/zinc/83/82/34/562838234.db2.gz JSDFKSRMKQZLDQ-LJQANCHMSA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146075855 562838212 /nfs/dbraw/zinc/83/82/12/562838212.db2.gz JSDFKSRMKQZLDQ-IBGZPJMESA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146075855 562838211 /nfs/dbraw/zinc/83/82/11/562838211.db2.gz JSDFKSRMKQZLDQ-IBGZPJMESA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000146077091 562838181 /nfs/dbraw/zinc/83/81/81/562838181.db2.gz QQNWEDCUQKBQKQ-LJQANCHMSA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1ccc(-c2ccc3sc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000146077091 562838180 /nfs/dbraw/zinc/83/81/80/562838180.db2.gz QQNWEDCUQKBQKQ-LJQANCHMSA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1ccc(-c2ccc3sc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000146077287 562838198 /nfs/dbraw/zinc/83/81/98/562838198.db2.gz QQNWEDCUQKBQKQ-IBGZPJMESA-N 0 2 554.672 0.830 1 0 KCAFLN COCCNC(=O)c1ccc(-c2ccc3sc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)nc3c2)cc1 ZINC000146077287 562838197 /nfs/dbraw/zinc/83/81/97/562838197.db2.gz QQNWEDCUQKBQKQ-IBGZPJMESA-N 0 2 554.672 0.830 1 0 KCAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCCO)cc3)cc2s1 ZINC000146081799 562838204 /nfs/dbraw/zinc/83/82/04/562838204.db2.gz ZBJLCBHBALDMAN-IBGZPJMESA-N 0 2 554.672 0.566 1 0 KCAFLN CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCCO)cc3)cc2s1 ZINC000146081799 562838203 /nfs/dbraw/zinc/83/82/03/562838203.db2.gz ZBJLCBHBALDMAN-IBGZPJMESA-N 0 2 554.672 0.566 1 0 KCAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCCO)cc3)cc2s1 ZINC000146082004 562838239 /nfs/dbraw/zinc/83/82/39/562838239.db2.gz ZBJLCBHBALDMAN-LJQANCHMSA-N 0 2 554.672 0.566 1 0 KCAFLN CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc(C(=O)NCCCO)cc3)cc2s1 ZINC000146082004 562838238 /nfs/dbraw/zinc/83/82/38/562838238.db2.gz ZBJLCBHBALDMAN-LJQANCHMSA-N 0 2 554.672 0.566 1 0 KCAFLN COCCS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1 ZINC000146083874 562838200 /nfs/dbraw/zinc/83/82/00/562838200.db2.gz ONHYIKFLNQDREW-LBPRGKRZSA-N 0 2 500.418 0.566 1 0 KCAFLN COCCS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1 ZINC000146083874 562838199 /nfs/dbraw/zinc/83/81/99/562838199.db2.gz ONHYIKFLNQDREW-LBPRGKRZSA-N 0 2 500.418 0.566 1 0 KCAFLN COCCS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1 ZINC000146084064 562838283 /nfs/dbraw/zinc/83/82/83/562838283.db2.gz ONHYIKFLNQDREW-GFCCVEGCSA-N 0 2 500.418 0.566 1 0 KCAFLN COCCS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(Br)cc2s1 ZINC000146084064 562838282 /nfs/dbraw/zinc/83/82/82/562838282.db2.gz ONHYIKFLNQDREW-GFCCVEGCSA-N 0 2 500.418 0.566 1 0 KCAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)NC(=O)C4)cc2s1 ZINC000146085122 562838264 /nfs/dbraw/zinc/83/82/64/562838264.db2.gz AVDFGZWKNOBIAI-SFHVURJKSA-N 0 2 508.603 0.948 1 0 KCAFLN CS(=O)(=O)[C@@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)NC(=O)C4)cc2s1 ZINC000146085122 562838263 /nfs/dbraw/zinc/83/82/63/562838263.db2.gz AVDFGZWKNOBIAI-SFHVURJKSA-N 0 2 508.603 0.948 1 0 KCAFLN CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)NC(=O)C4)cc2s1 ZINC000146085319 562838250 /nfs/dbraw/zinc/83/82/50/562838250.db2.gz AVDFGZWKNOBIAI-GOSISDBHSA-N 0 2 508.603 0.948 1 0 KCAFLN CS(=O)(=O)[C@H](C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)NC(=O)C4)cc2s1 ZINC000146085319 562838249 /nfs/dbraw/zinc/83/82/49/562838249.db2.gz AVDFGZWKNOBIAI-GOSISDBHSA-N 0 2 508.603 0.948 1 0 KCAFLN CC(C)(O)CNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146085551 562838256 /nfs/dbraw/zinc/83/82/56/562838256.db2.gz SESRKQBAGAEZQD-LJQANCHMSA-N 0 2 568.699 0.954 1 0 KCAFLN CC(C)(O)CNC(=O)c1ccc(-c2ccc3nc([C@@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146085551 562838255 /nfs/dbraw/zinc/83/82/55/562838255.db2.gz SESRKQBAGAEZQD-LJQANCHMSA-N 0 2 568.699 0.954 1 0 KCAFLN CC(C)(O)CNC(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146085764 562838293 /nfs/dbraw/zinc/83/82/93/562838293.db2.gz SESRKQBAGAEZQD-IBGZPJMESA-N 0 2 568.699 0.954 1 0 KCAFLN CC(C)(O)CNC(=O)c1ccc(-c2ccc3nc([C@H](C(=O)NCCS(N)(=O)=O)S(C)(=O)=O)sc3c2)cc1 ZINC000146085764 562838292 /nfs/dbraw/zinc/83/82/92/562838292.db2.gz SESRKQBAGAEZQD-IBGZPJMESA-N 0 2 568.699 0.954 1 0 KCAFLN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[nH]c(=O)c1I)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000150557161 562844783 /nfs/dbraw/zinc/84/47/83/562844783.db2.gz YBTJIQFDDNLEPE-JYIQTIOUSA-N 0 2 876.706 0.647 1 0 KCAFLN CN(C)C(=O)Cn1c(=O)c(C(=O)NCC[NH+]2CCOCC2)c([O-])c2ncc(Cc3ccc(F)cc3)cc21 ZINC000200812859 562873420 /nfs/dbraw/zinc/87/34/20/562873420.db2.gz VOJYATSRMMPZPE-UHFFFAOYSA-N 0 2 511.554 0.982 1 0 KCAFLN [NH2+]=C1N[C@@](c2ccncc2)(c2cccc(-c3cn(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cn3)c2)c2cccc(F)c21 ZINC000299854202 562891308 /nfs/dbraw/zinc/89/13/08/562891308.db2.gz VZBJIGBBIWAXSP-MIABJUDESA-N 0 2 561.526 0.416 1 0 KCAFLN [NH2+]=C1N[C@](c2ccncc2)(c2cccc(-c3cn(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cn3)c2)c2cccc(F)c21 ZINC000299854203 562891321 /nfs/dbraw/zinc/89/13/21/562891321.db2.gz VZBJIGBBIWAXSP-NBYJONQWSA-N 0 2 561.526 0.416 1 0 KCAFLN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)/C=C/c1ccc(O[P@](=O)([O-])O)cc1 ZINC000653805018 562913646 /nfs/dbraw/zinc/91/36/46/562913646.db2.gz RTEHRUHWAUMTSA-VRCDLBISSA-N 0 2 615.624 0.989 1 0 KCAFLN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])NC(=O)/C=C/c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000653805018 562913645 /nfs/dbraw/zinc/91/36/45/562913645.db2.gz RTEHRUHWAUMTSA-VRCDLBISSA-N 0 2 615.624 0.989 1 0 KCAFLN CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000653805030 562913622 /nfs/dbraw/zinc/91/36/22/562913622.db2.gz VGBQTDQLVKPVIO-FWEHEUNISA-N 0 2 674.692 0.023 1 0 KCAFLN CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000653805030 562913621 /nfs/dbraw/zinc/91/36/21/562913621.db2.gz VGBQTDQLVKPVIO-FWEHEUNISA-N 0 2 674.692 0.023 1 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072134029 562727141 /nfs/dbraw/zinc/72/71/41/562727141.db2.gz KACCPRBOTNIKMJ-CMOCDZPBSA-N 0 2 732.840 0.042 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072134029 562727140 /nfs/dbraw/zinc/72/71/40/562727140.db2.gz KACCPRBOTNIKMJ-CMOCDZPBSA-N 0 2 732.840 0.042 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072134029 562727139 /nfs/dbraw/zinc/72/71/39/562727139.db2.gz KACCPRBOTNIKMJ-CMOCDZPBSA-N 0 2 732.840 0.042 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000072134029 562727138 /nfs/dbraw/zinc/72/71/38/562727138.db2.gz KACCPRBOTNIKMJ-CMOCDZPBSA-N 0 2 732.840 0.042 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095547483 562758774 /nfs/dbraw/zinc/75/87/74/562758774.db2.gz QZFDGYKSUKIQQI-QORCZRPOSA-N 0 2 766.857 0.238 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095547483 562758773 /nfs/dbraw/zinc/75/87/73/562758773.db2.gz QZFDGYKSUKIQQI-QORCZRPOSA-N 0 2 766.857 0.238 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095547483 562758772 /nfs/dbraw/zinc/75/87/72/562758772.db2.gz QZFDGYKSUKIQQI-QORCZRPOSA-N 0 2 766.857 0.238 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000095547483 562758771 /nfs/dbraw/zinc/75/87/71/562758771.db2.gz QZFDGYKSUKIQQI-QORCZRPOSA-N 0 2 766.857 0.238 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547940 562759043 /nfs/dbraw/zinc/75/90/43/562759043.db2.gz QJJGYJGHIOULGF-ZCUSHOGSSA-N 0 2 805.894 0.720 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547940 562759042 /nfs/dbraw/zinc/75/90/42/562759042.db2.gz QJJGYJGHIOULGF-ZCUSHOGSSA-N 0 2 805.894 0.720 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547940 562759041 /nfs/dbraw/zinc/75/90/41/562759041.db2.gz QJJGYJGHIOULGF-ZCUSHOGSSA-N 0 2 805.894 0.720 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547940 562759040 /nfs/dbraw/zinc/75/90/40/562759040.db2.gz QJJGYJGHIOULGF-ZCUSHOGSSA-N 0 2 805.894 0.720 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547970 562759057 /nfs/dbraw/zinc/75/90/57/562759057.db2.gz JCZHROLWWFQFRD-QORCZRPOSA-N 0 2 766.857 0.238 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547970 562759056 /nfs/dbraw/zinc/75/90/56/562759056.db2.gz JCZHROLWWFQFRD-QORCZRPOSA-N 0 2 766.857 0.238 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547970 562759055 /nfs/dbraw/zinc/75/90/55/562759055.db2.gz JCZHROLWWFQFRD-QORCZRPOSA-N 0 2 766.857 0.238 3 0 KCAFLN CC(C)C[C@@H](C[NH3+])NC(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)C[NH2+]C[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000095547970 562759054 /nfs/dbraw/zinc/75/90/54/562759054.db2.gz JCZHROLWWFQFRD-QORCZRPOSA-N 0 2 766.857 0.238 3 0 KCAFLN