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-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2Cc3ccccc3[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000001541643 561677073 /nfs/dbraw/zinc/67/70/73/561677073.db2.gz NNVINYYJNCKGRA-SHQCIBLASA-N -1 2 569.522 3.691 1 0 KHAFLM CC(C)C[C@H]([NH2+][C@@H](CCc1c[nH]c2ccccc12)[P@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003931921 561687635 /nfs/dbraw/zinc/68/76/35/561687635.db2.gz MIHCJTSHBDWVAV-KKUQBAQOSA-N -1 2 554.584 3.902 1 0 KHAFLM CC(C)C[C@H]([NH2+][C@@H](CCc1c[nH]c2ccccc12)[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000003931921 561687634 /nfs/dbraw/zinc/68/76/34/561687634.db2.gz MIHCJTSHBDWVAV-KKUQBAQOSA-N -1 2 554.584 3.902 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2Cc3ccccc3[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000003932757 561687946 /nfs/dbraw/zinc/68/79/46/561687946.db2.gz NNVINYYJNCKGRA-IGKIAQTJSA-N -1 2 569.522 3.691 1 0 KHAFLM O=C([O-])CCCCCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000003964377 561691425 /nfs/dbraw/zinc/69/14/25/561691425.db2.gz QWSPAZWVAYSFKE-DQIQZUARSA-N -1 2 573.671 3.839 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3cccs3)cc2)C1=O ZINC000003979521 561692249 /nfs/dbraw/zinc/69/22/49/561692249.db2.gz YSDPRODJSWMLSB-DQEYMECFSA-N -1 2 585.619 3.631 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3cccs3)cc2)C1=O ZINC000003979521 561692247 /nfs/dbraw/zinc/69/22/47/561692247.db2.gz YSDPRODJSWMLSB-DQEYMECFSA-N -1 2 585.619 3.631 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000003979522 561692279 /nfs/dbraw/zinc/69/22/79/561692279.db2.gz GGPXNASQNUOIPB-NSOVKSMOSA-N -1 2 579.590 3.570 1 0 in-vivo KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000003979522 561692277 /nfs/dbraw/zinc/69/22/77/561692277.db2.gz GGPXNASQNUOIPB-NSOVKSMOSA-N -1 2 579.590 3.570 1 0 in-vivo KHAFLM O=C(N[C@H]1CCCCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000013440999 561712605 /nfs/dbraw/zinc/71/26/05/561712605.db2.gz ORMBIUNPDUTQQA-DEOSSOPVSA-N -1 2 522.494 3.700 1 0 KHAFLM O=C(N[C@H]1CCCCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000013440999 561712603 /nfs/dbraw/zinc/71/26/03/561712603.db2.gz ORMBIUNPDUTQQA-DEOSSOPVSA-N -1 2 522.494 3.700 1 0 KHAFLM O=C(N[C@H]1CSCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000013441001 561712592 /nfs/dbraw/zinc/71/25/92/561712592.db2.gz GKZSBGGSQWUDFW-QHCPKHFHSA-N -1 2 512.524 3.699 1 0 KHAFLM O=C(N[C@H]1CSCCN(Cc2ccc(-c3ccccc3)cc2)C1=O)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000013441001 561712591 /nfs/dbraw/zinc/71/25/91/561712591.db2.gz GKZSBGGSQWUDFW-QHCPKHFHSA-N -1 2 512.524 3.699 1 0 KHAFLM COc1cccc(-c2cn(-c3ccc(CCO[P@](=O)([O-])C[P@](=O)([O-])O)cc3)c3nc[nH+]c(N)c23)c1 ZINC000013538658 561718001 /nfs/dbraw/zinc/71/80/01/561718001.db2.gz FANHBTVFYGHUDW-UHFFFAOYSA-N -1 2 518.403 3.558 1 0 KHAFLM COc1cccc(-c2cn(-c3ccc(CCO[P@](=O)([O-])C[P@@](=O)([O-])O)cc3)c3nc[nH+]c(N)c23)c1 ZINC000013538658 561718000 /nfs/dbraw/zinc/71/80/00/561718000.db2.gz FANHBTVFYGHUDW-UHFFFAOYSA-N -1 2 518.403 3.558 1 0 KHAFLM CC(C)C[C@H]([NH2+][C@H](CCc1c[nH]c2ccccc12)[P@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000014276939 561738924 /nfs/dbraw/zinc/73/89/24/561738924.db2.gz MIHCJTSHBDWVAV-GSDHBNRESA-N -1 2 554.584 3.902 1 0 KHAFLM CC(C)C[C@H]([NH2+][C@H](CCc1c[nH]c2ccccc12)[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000014276939 561738922 /nfs/dbraw/zinc/73/89/22/561738922.db2.gz MIHCJTSHBDWVAV-GSDHBNRESA-N -1 2 554.584 3.902 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944045 561741954 /nfs/dbraw/zinc/74/19/54/561741954.db2.gz MDRQBBNTQCZOBR-AUSIDOKSSA-N -1 2 549.532 3.726 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@H]34)[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944061 581099750 /nfs/dbraw/zinc/09/97/50/581099750.db2.gz SSMSJTVEHMWTFZ-URUKOPANSA-N -1 2 587.581 3.828 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2[C@H](NC(=O)c3ccc(O)cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@@H]32)cc1O ZINC000014944064 581099786 /nfs/dbraw/zinc/09/97/86/581099786.db2.gz SSMSJTVEHMWTFZ-LIRXYPGJSA-N -1 2 587.581 3.828 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@@H]43)[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000014944066 581099757 /nfs/dbraw/zinc/09/97/57/581099757.db2.gz SSMSJTVEHMWTFZ-UPKBBIMDSA-N -1 2 587.581 3.828 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2[C@H](NC(=O)c3ccc(O)cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@@H]32)cc1O ZINC000014944069 581099815 /nfs/dbraw/zinc/09/98/15/581099815.db2.gz SSMSJTVEHMWTFZ-XLULJSHKSA-N -1 2 587.581 3.828 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1O ZINC000014944086 561742102 /nfs/dbraw/zinc/74/21/02/561742102.db2.gz WKLWTTAEKXMDBA-HXUWFJFHSA-N -1 2 571.538 3.636 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1O ZINC000014944088 561742202 /nfs/dbraw/zinc/74/22/02/561742202.db2.gz WKLWTTAEKXMDBA-FQEVSTJZSA-N -1 2 571.538 3.636 1 0 KHAFLM O=C([O-])CCCCCCCOc1ccc(/C=c2/[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1 ZINC000026004621 561765465 /nfs/dbraw/zinc/76/54/65/561765465.db2.gz QWSPAZWVAYSFKE-GAHATOAQSA-N -1 2 573.671 3.839 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCCC[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026251214 561774137 /nfs/dbraw/zinc/77/41/37/561774137.db2.gz MDRQBBNTQCZOBR-WMZHIEFXSA-N -1 2 549.532 3.726 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2[C@@H]3C[C@@H]([C@@H]4CCC[C@H]34)[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000026375646 581099772 /nfs/dbraw/zinc/09/97/72/581099772.db2.gz SSMSJTVEHMWTFZ-AVYJUDCDSA-N -1 2 587.581 3.828 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccccc2)no1 ZINC000026394292 561786523 /nfs/dbraw/zinc/78/65/23/561786523.db2.gz FYDRPXDIJDDVAW-SVBPBHIXSA-N -1 2 603.572 3.761 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(Cc2ccccc2)no1 ZINC000026394292 561786521 /nfs/dbraw/zinc/78/65/21/561786521.db2.gz FYDRPXDIJDDVAW-SVBPBHIXSA-N -1 2 603.572 3.761 1 0 KHAFLM CCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(C)=O)n1 ZINC000026401330 561788442 /nfs/dbraw/zinc/78/84/42/561788442.db2.gz HZYSHPCACQCLMS-DQEYMECFSA-N -1 2 583.582 3.903 1 0 KHAFLM CCCCCc1noc([C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(C)=O)n1 ZINC000026401330 561788441 /nfs/dbraw/zinc/78/84/41/561788441.db2.gz HZYSHPCACQCLMS-DQEYMECFSA-N -1 2 583.582 3.903 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CCC(C)C)no1 ZINC000026401333 561788525 /nfs/dbraw/zinc/78/85/25/561788525.db2.gz USKJLNXFFFBHEB-DQEYMECFSA-N -1 2 583.582 3.758 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(CCC(C)C)no1 ZINC000026401333 561788523 /nfs/dbraw/zinc/78/85/23/561788523.db2.gz USKJLNXFFFBHEB-DQEYMECFSA-N -1 2 583.582 3.758 1 0 KHAFLM CC(C)[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)[O-])c(O)c2)C1 ZINC000026403595 561789106 /nfs/dbraw/zinc/78/91/06/561789106.db2.gz IVGCXWIFBNPPBW-SRDOKRBCSA-N -1 2 563.559 3.828 1 0 KHAFLM CC(C)[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)[O-])c(O)c2)C1 ZINC000026403599 561789064 /nfs/dbraw/zinc/78/90/64/561789064.db2.gz IVGCXWIFBNPPBW-LZBHBKQYSA-N -1 2 563.559 3.828 1 0 KHAFLM O=C([O-])C[C@H](NC(=O)[C@@H]1Cc2ccccc2N1C(=O)C(=O)Nc1cccc2ccccc21)C(=O)COc1c(F)c(F)cc(F)c1F ZINC000026580264 561805798 /nfs/dbraw/zinc/80/57/98/561805798.db2.gz GYNMWNYVAHDETC-UPVQGACJSA-N -1 2 637.542 3.900 1 0 KHAFLM O=C([O-])C[C@H](NC(=O)[C@H]1Cc2ccccc2N1C(=O)C(=O)Nc1cccc2ccccc21)C(=O)COc1c(F)c(F)cc(F)c1F ZINC000026580265 561805726 /nfs/dbraw/zinc/80/57/26/561805726.db2.gz GYNMWNYVAHDETC-LADGPHEKSA-N -1 2 637.542 3.900 1 0 KHAFLM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[NH2+]C[P@@](=O)([O-])O ZINC000026646790 561807673 /nfs/dbraw/zinc/80/76/73/561807673.db2.gz IEBMXVZQILSQHG-SVBPBHIXSA-N -1 2 532.533 3.955 1 0 KHAFLM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)[NH2+]C[P@](=O)([O-])O ZINC000026646790 561807672 /nfs/dbraw/zinc/80/76/72/561807672.db2.gz IEBMXVZQILSQHG-SVBPBHIXSA-N -1 2 532.533 3.955 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(CCCC2CCCCC2)C1=O ZINC000026742601 561818422 /nfs/dbraw/zinc/81/84/22/561818422.db2.gz FFADFKAUBUZNPR-ZEQRLZLVSA-N -1 2 571.602 3.819 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(CCCC2CCCCC2)C1=O ZINC000026742601 561818420 /nfs/dbraw/zinc/81/84/20/561818420.db2.gz FFADFKAUBUZNPR-ZEQRLZLVSA-N -1 2 571.602 3.819 1 0 KHAFLM C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1 ZINC000026828206 561822414 /nfs/dbraw/zinc/82/24/14/561822414.db2.gz SCRVXZMJVSWCQE-YYWHXJBOSA-N -1 2 515.607 3.637 1 0 KHAFLM COc1ccccc1N1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2OC(F)F)CC1 ZINC000026828226 561822325 /nfs/dbraw/zinc/82/23/25/561822325.db2.gz DMYNKSPBDUIEEZ-UHFFFAOYSA-N -1 2 509.456 3.745 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21 ZINC000027214908 561848029 /nfs/dbraw/zinc/84/80/29/561848029.db2.gz PDEMYBVNPCHJGZ-SXOMAYOGSA-N -1 2 601.637 3.847 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H]1CCCCc2cc(OCC3CCCCC3)c(C(N)=O)cc21 ZINC000027214908 561848027 /nfs/dbraw/zinc/84/80/27/561848027.db2.gz PDEMYBVNPCHJGZ-SXOMAYOGSA-N -1 2 601.637 3.847 1 0 KHAFLM O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)Nc4ccccc4)c3)c(Cl)c2)c(=O)[n-]1 ZINC000027300136 561848933 /nfs/dbraw/zinc/84/89/33/561848933.db2.gz WXZZOFUBDRCHGZ-UHFFFAOYSA-N -1 2 521.338 3.526 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Br)c(Br)c2)no1 ZINC000027327751 561854082 /nfs/dbraw/zinc/85/40/82/561854082.db2.gz NSKPEPQEMBPVKD-BUXKBTBVSA-N -1 2 646.229 3.582 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](C)c1nc(Cc2ccc(Br)c(Br)c2)no1 ZINC000027327751 561854080 /nfs/dbraw/zinc/85/40/80/561854080.db2.gz NSKPEPQEMBPVKD-BUXKBTBVSA-N -1 2 646.229 3.582 1 0 KHAFLM O=C(Cc1ccccc1)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000027416998 561857235 /nfs/dbraw/zinc/85/72/35/561857235.db2.gz OBKJDPLCBADFLQ-ZEQRLZLVSA-N -1 2 649.424 3.559 1 0 KHAFLM O=C(Cc1ccccc1)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000027416998 561857233 /nfs/dbraw/zinc/85/72/33/561857233.db2.gz OBKJDPLCBADFLQ-ZEQRLZLVSA-N -1 2 649.424 3.559 1 0 KHAFLM CCCCCN(CCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)NC(C)=O)C(C)C ZINC000027430594 561859221 /nfs/dbraw/zinc/85/92/21/561859221.db2.gz QRHWWAQMSUUIEX-MZBJOSPHSA-N -1 2 646.713 3.815 1 0 KHAFLM CCCCCN(CCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)NC(C)=O)C(C)C ZINC000027430594 561859220 /nfs/dbraw/zinc/85/92/20/561859220.db2.gz QRHWWAQMSUUIEX-MZBJOSPHSA-N -1 2 646.713 3.815 1 0 KHAFLM CCCCCCN(CCCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(C)C ZINC000027432414 561859520 /nfs/dbraw/zinc/85/95/20/561859520.db2.gz WKENBZRMFRFVRD-UIUQJESISA-N -1 2 640.759 3.840 1 0 KHAFLM CCCCCCN(CCCCCC)C(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(C)C ZINC000027432414 561859519 /nfs/dbraw/zinc/85/95/19/561859519.db2.gz WKENBZRMFRFVRD-UIUQJESISA-N -1 2 640.759 3.840 1 0 KHAFLM O=C([O-])C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2cccc(-c3nc(=O)o[nH]3)c2)s1)C(=O)CSCc1ccccc1Cl ZINC000027558699 561870101 /nfs/dbraw/zinc/87/01/01/561870101.db2.gz USVOMZAPZHSFMM-FQEVSTJZSA-N -1 2 651.144 3.711 1 0 KHAFLM Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc(O)c(C(=O)c4c(O)cccc4C(=O)[O-])c(O)c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1 ZINC000027563018 561871232 /nfs/dbraw/zinc/87/12/32/561871232.db2.gz HYMQDYSTAVHSCZ-VAVYLYDRSA-N -1 2 704.710 3.555 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2c3ccccc3C[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000028094370 561900488 /nfs/dbraw/zinc/90/04/88/561900488.db2.gz SWZFTDYOTKYQHS-PIKZIKFNSA-N -1 2 569.522 3.691 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2c3ccccc3C[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000028094376 561900482 /nfs/dbraw/zinc/90/04/82/561900482.db2.gz SWZFTDYOTKYQHS-LYZGTLIUSA-N -1 2 569.522 3.691 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2Cc3ccccc3[C@@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000028105371 561902161 /nfs/dbraw/zinc/90/21/61/561902161.db2.gz NNVINYYJNCKGRA-SQHAQQRYSA-N -1 2 569.522 3.691 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2Cc3ccccc3[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000028106787 561902520 /nfs/dbraw/zinc/90/25/20/561902520.db2.gz NNVINYYJNCKGRA-RPLLCQBOSA-N -1 2 569.522 3.691 1 0 KHAFLM CC(C)C[C@H]([NH2+][C@@H](CCCc1ccccc1)[P@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028257515 561911743 /nfs/dbraw/zinc/91/17/43/561911743.db2.gz RNNSEJBMVQTXDD-CCDWMCETSA-N -1 2 529.574 3.811 1 0 KHAFLM CC(C)C[C@H]([NH2+][C@@H](CCCc1ccccc1)[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028257515 561911742 /nfs/dbraw/zinc/91/17/42/561911742.db2.gz RNNSEJBMVQTXDD-CCDWMCETSA-N -1 2 529.574 3.811 1 0 KHAFLM CC(C)C[C@H]([NH2+][C@H](CCCc1ccccc1)[P@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028257521 561911756 /nfs/dbraw/zinc/91/17/56/561911756.db2.gz RNNSEJBMVQTXDD-SDHOMARFSA-N -1 2 529.574 3.811 1 0 KHAFLM CC(C)C[C@H]([NH2+][C@H](CCCc1ccccc1)[P@@](=O)([O-])O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000028257521 561911755 /nfs/dbraw/zinc/91/17/55/561911755.db2.gz RNNSEJBMVQTXDD-SDHOMARFSA-N -1 2 529.574 3.811 1 0 KHAFLM CCOC(=O)c1c(SCC2CCCCC2)nc([C@@H](C)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(C)=O)n1C ZINC000028265190 561912548 /nfs/dbraw/zinc/91/25/48/561912548.db2.gz XJSPPWTZLZPCOY-VGSWGCGISA-N -1 2 610.670 3.665 1 0 KHAFLM CCOC(=O)c1c(SCC2CCCCC2)nc([C@@H](C)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(C)=O)n1C ZINC000028265190 561912545 /nfs/dbraw/zinc/91/25/45/561912545.db2.gz XJSPPWTZLZPCOY-VGSWGCGISA-N -1 2 610.670 3.665 1 0 KHAFLM CCOC(=O)c1c(SCC2CCCCC2)nc([C@H](C)NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC(C)=O)n1C ZINC000028265195 561912593 /nfs/dbraw/zinc/91/25/93/561912593.db2.gz XJSPPWTZLZPCOY-JTSKRJEESA-N -1 2 610.670 3.665 1 0 KHAFLM CCOC(=O)c1c(SCC2CCCCC2)nc([C@H](C)NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC(C)=O)n1C ZINC000028265195 561912591 /nfs/dbraw/zinc/91/25/91/561912591.db2.gz XJSPPWTZLZPCOY-JTSKRJEESA-N -1 2 610.670 3.665 1 0 KHAFLM CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2ccccc2C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1=O ZINC000028569974 561938442 /nfs/dbraw/zinc/93/84/42/561938442.db2.gz JKBVZLAVGHHUPY-DEOSSOPVSA-N -1 2 583.645 3.953 1 0 KHAFLM CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(Cc2ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc2)c1=O ZINC000028570834 561939177 /nfs/dbraw/zinc/93/91/77/561939177.db2.gz CWDBBPSVVKPGIM-DEOSSOPVSA-N -1 2 583.645 3.953 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(C)cc3)cc2)C1=O ZINC000028756050 561955919 /nfs/dbraw/zinc/95/59/19/561955919.db2.gz LOJXGRDEDOQDOF-VMPREFPWSA-N -1 2 593.617 3.878 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(C)cc3)cc2)C1=O ZINC000028756050 561955918 /nfs/dbraw/zinc/95/59/18/561955918.db2.gz LOJXGRDEDOQDOF-VMPREFPWSA-N -1 2 593.617 3.878 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O ZINC000028756064 561955940 /nfs/dbraw/zinc/95/59/40/561955940.db2.gz WWLRVLKMFOJZLV-VXKWHMMOSA-N -1 2 639.486 3.940 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O ZINC000028756064 561955938 /nfs/dbraw/zinc/95/59/38/561955938.db2.gz WWLRVLKMFOJZLV-VXKWHMMOSA-N -1 2 639.486 3.940 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(F)cc3F)cc2)C1=O ZINC000028756066 561955882 /nfs/dbraw/zinc/95/58/82/561955882.db2.gz XAHWRNPNATUSSU-NSOVKSMOSA-N -1 2 615.570 3.848 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccc(F)cc3F)cc2)C1=O ZINC000028756066 561955880 /nfs/dbraw/zinc/95/58/80/561955880.db2.gz XAHWRNPNATUSSU-NSOVKSMOSA-N -1 2 615.570 3.848 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(C3CCCCC3)cc2)C1=O ZINC000028756117 561956054 /nfs/dbraw/zinc/95/60/54/561956054.db2.gz SFARIJNZKBEYIP-NSOVKSMOSA-N -1 2 585.638 3.951 1 0 KHAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(C3CCCCC3)cc2)C1=O ZINC000028756117 561956053 /nfs/dbraw/zinc/95/60/53/561956053.db2.gz SFARIJNZKBEYIP-NSOVKSMOSA-N -1 2 585.638 3.951 1 0 KHAFLM C[C@H]([N-]S(=O)(=O)C(F)(F)F)c1ccc(S(=O)(=O)c2ccc(O)cc2S(=O)(=O)c2ccccc2F)cc1 ZINC000028898424 561979558 /nfs/dbraw/zinc/97/95/58/561979558.db2.gz CERWNYNSYAOQPJ-ZDUSSCGKSA-N -1 2 567.560 3.697 1 0 KHAFLM CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)[O-])c(-c2cc(=O)[nH]o2)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000029483508 562027878 /nfs/dbraw/zinc/02/78/78/562027878.db2.gz UNRMYBDJKVZROR-DQEYMECFSA-N -1 2 638.718 3.980 1 0 KHAFLM CCCCCN(CCCCC)C(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O ZINC000029554541 562031826 /nfs/dbraw/zinc/03/18/26/562031826.db2.gz HWTUCDSQIATVEV-ZEQRLZLVSA-N -1 2 573.693 3.652 1 0 KHAFLM CCCCCN(CCCCC)C(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O ZINC000029554541 562031825 /nfs/dbraw/zinc/03/18/25/562031825.db2.gz HWTUCDSQIATVEV-ZEQRLZLVSA-N -1 2 573.693 3.652 1 0 KHAFLM CC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1 ZINC000029555649 562032028 /nfs/dbraw/zinc/03/20/28/562032028.db2.gz QPFJPSMUHTYLAF-GOTSBHOMSA-N -1 2 559.591 3.675 1 0 KHAFLM CC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)N(C)CCCC1CCCCC1 ZINC000029555649 562032027 /nfs/dbraw/zinc/03/20/27/562032027.db2.gz QPFJPSMUHTYLAF-GOTSBHOMSA-N -1 2 559.591 3.675 1 0 KHAFLM CC(C)[C@H](NC(=O)c1ccc(SC(=O)O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1 ZINC000029568869 562035113 /nfs/dbraw/zinc/03/51/13/562035113.db2.gz ZLJFXIMZRXAMBI-CWVVSJDFSA-N -1 2 707.684 3.528 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2[C@H](NC(=O)c3ccc(O)cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1O ZINC000036187718 581099743 /nfs/dbraw/zinc/09/97/43/581099743.db2.gz SSMSJTVEHMWTFZ-SDJVEHHMSA-N -1 2 587.581 3.828 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2[C@@H]3C[C@H]([C@H]2NC(=O)c2ccc(O)cc2)[C@H]2CCC[C@H]32)cc1O ZINC000036187719 581099792 /nfs/dbraw/zinc/09/97/92/581099792.db2.gz SSMSJTVEHMWTFZ-IEJIPRHISA-N -1 2 587.581 3.828 1 0 KHAFLM NC(=O)[C@H](Cc1ccc(C(F)(F)[P@](=O)([O-])O)cc1)NC(=O)c1cc(Br)cc(C2(C(F)(F)F)N=N2)c1 ZINC000043260841 562647260 /nfs/dbraw/zinc/64/72/60/562647260.db2.gz QTIXVVPKHQOKEA-AWEZNQCLSA-N -1 2 585.220 3.683 1 0 KHAFLM NC(=O)[C@H](Cc1ccc(C(F)(F)[P@@](=O)([O-])O)cc1)NC(=O)c1cc(Br)cc(C2(C(F)(F)F)N=N2)c1 ZINC000043260841 562647259 /nfs/dbraw/zinc/64/72/59/562647259.db2.gz QTIXVVPKHQOKEA-AWEZNQCLSA-N -1 2 585.220 3.683 1 0 KHAFLM O=[P@]([O-])(O)OCCCn1nc2c(n1)c(Br)c(Br)c(Br)c2Br ZINC000044360994 562655665 /nfs/dbraw/zinc/65/56/65/562655665.db2.gz FOVIOQOEMJKJDX-UHFFFAOYSA-N -1 2 572.770 3.981 1 0 KHAFLM O=[P@@]([O-])(O)OCCCn1nc2c(n1)c(Br)c(Br)c(Br)c2Br ZINC000044360994 562655664 /nfs/dbraw/zinc/65/56/64/562655664.db2.gz FOVIOQOEMJKJDX-UHFFFAOYSA-N -1 2 572.770 3.981 1 0 KHAFLM COc1ccc(NC(=S)[N-]S(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000044388089 562656278 /nfs/dbraw/zinc/65/62/78/562656278.db2.gz CWFQRTUSNMTBNB-UHFFFAOYSA-N -1 2 540.088 3.545 1 0 KHAFLM O=C(N[C@@H](CO[P@@](=O)([O-])O)Cc1ccccc1)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1 ZINC000045317035 562660890 /nfs/dbraw/zinc/66/08/90/562660890.db2.gz WOEWYIHKJKVSDB-RPWUZVMVSA-N -1 2 518.547 3.837 1 0 KHAFLM O=C(N[C@@H](CO[P@](=O)([O-])O)Cc1ccccc1)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1 ZINC000045317035 562660889 /nfs/dbraw/zinc/66/08/89/562660889.db2.gz WOEWYIHKJKVSDB-RPWUZVMVSA-N -1 2 518.547 3.837 1 0 KHAFLM CC(C)CCNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000058583811 562700180 /nfs/dbraw/zinc/70/01/80/562700180.db2.gz HJCLXKNDSZADFS-YTFSRNRJSA-N -1 2 553.439 3.588 1 0 KHAFLM O=C([O-])C1=C(/C=C/CNS(=O)(=O)c2csc(Cl)c2)CS[C@@H]2[C@H](NC(=O)CSc3ccc4ccccc4c3)C(=O)N12 ZINC000058599081 562700813 /nfs/dbraw/zinc/70/08/13/562700813.db2.gz JSLJJIFUJUEXTK-HCTPSEEOSA-N -1 2 636.198 3.920 1 0 KHAFLM COc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000066103568 562711546 /nfs/dbraw/zinc/71/15/46/562711546.db2.gz OAMWCUFKPQWHAO-KRWDZBQOSA-N -1 2 521.478 3.673 1 0 KHAFLM COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000066103568 562711545 /nfs/dbraw/zinc/71/15/45/562711545.db2.gz OAMWCUFKPQWHAO-KRWDZBQOSA-N -1 2 521.478 3.673 1 0 KHAFLM COc1cc(-c2cc(O)c3c(=O)cc(O)cc-3o2)cc(OC)c1OC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)[O-] ZINC000066103570 562711558 /nfs/dbraw/zinc/71/15/58/562711558.db2.gz NFMJEMVZZWSIFN-HNNXBMFYSA-N -1 2 559.524 3.552 1 0 KHAFLM COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)[O-] ZINC000066103570 562711557 /nfs/dbraw/zinc/71/15/57/562711557.db2.gz NFMJEMVZZWSIFN-HNNXBMFYSA-N -1 2 559.524 3.552 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@H]2[C@@H]3C[C@H]([C@H]2NC(=O)c2ccc(O)cc2)[C@H]2CCC[C@H]32)cc1O ZINC000070454653 581099740 /nfs/dbraw/zinc/09/97/40/581099740.db2.gz SSMSJTVEHMWTFZ-VRIVHXJZSA-N -1 2 587.581 3.828 1 0 KHAFLM O=C([O-])c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2[C@H](NC(=O)c3ccc(O)cc3)[C@@H]3C[C@H]2[C@H]2CCC[C@H]32)cc1O ZINC000070454654 581099822 /nfs/dbraw/zinc/09/98/22/581099822.db2.gz SSMSJTVEHMWTFZ-PPAMHQRYSA-N -1 2 587.581 3.828 1 0 KHAFLM NS(=O)(=O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1F ZINC000082165170 562741437 /nfs/dbraw/zinc/74/14/37/562741437.db2.gz OGMLETJFLKSCML-UHFFFAOYSA-N -1 2 642.659 3.537 1 0 KHAFLM CNc1nc2nc(-c3ccc(C(F)(F)[P@](=O)([O-])O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1 ZINC000084655002 562747348 /nfs/dbraw/zinc/74/73/48/562747348.db2.gz ZIPYKPGMJNDUSX-UHFFFAOYSA-N -1 2 525.836 3.788 1 0 KHAFLM CNc1nc2nc(-c3ccc(C(F)(F)[P@@](=O)([O-])O)cc3)n(CCOc3ccc(Cl)cc3)c2c(=O)[nH]1 ZINC000084655002 562747347 /nfs/dbraw/zinc/74/73/47/562747347.db2.gz ZIPYKPGMJNDUSX-UHFFFAOYSA-N -1 2 525.836 3.788 1 0 KHAFLM CCCSc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)[O-])C(=O)O)cc3)cc2s1 ZINC000084672208 562748770 /nfs/dbraw/zinc/74/87/70/562748770.db2.gz XAQKXAUMONXVAC-UHFFFAOYSA-N -1 2 558.682 3.997 1 0 KHAFLM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO[P@](=O)([O-])O ZINC000095536677 562754039 /nfs/dbraw/zinc/75/40/39/562754039.db2.gz QYYKQPBRFARZNN-MZKWEORMSA-N -1 2 806.584 3.754 1 0 KHAFLM C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO[P@@](=O)([O-])O ZINC000095536677 562754038 /nfs/dbraw/zinc/75/40/38/562754038.db2.gz QYYKQPBRFARZNN-MZKWEORMSA-N -1 2 806.584 3.754 1 0 KHAFLM COc1cc(OC)nc(OCCOc2nc(-c3ncccn3)nc([N-]S(=O)(=O)CCc3ccccc3)c2Oc2ccccc2OC)n1 ZINC000095552846 562760812 /nfs/dbraw/zinc/76/08/12/562760812.db2.gz RUZZWMQTBLUKQJ-UHFFFAOYSA-N -1 2 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