smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(OCC(=O)[O-])cc2)nc3N)[C@H](O)[C@@H]1O ZINC000003918052 561685411 /nfs/dbraw/zinc/68/54/11/561685411.db2.gz AZJNHTJGEONOST-GRXQJBFDSA-N -1 0 501.500 -0.718 1 0 KBAFRM COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000003927078 561686805 /nfs/dbraw/zinc/68/68/05/561686805.db2.gz LLDNNIYXWARBEB-YPZLOKHQSA-N -1 0 720.821 -0.539 1 0 KBAFRM NC(=[NH2+])c1ccc(C[C@H]2NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000003930389 561687250 /nfs/dbraw/zinc/68/72/50/561687250.db2.gz VPCYJIYCMGVSOG-QKLQHJQFSA-N -1 0 538.517 -0.665 1 0 KBAFRM NC(=[NH2+])c1ccc(C(=O)NCCC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000003932076 561687771 /nfs/dbraw/zinc/68/77/71/561687771.db2.gz IACRPVCXCCKFSE-ROUUACIJSA-N -1 0 513.507 -0.432 1 0 KBAFRM NC(=[NH2+])Nc1ccc([C@@H]2NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000003944246 561689764 /nfs/dbraw/zinc/68/97/64/561689764.db2.gz GOFFJOCAPGNSOG-SNRMKQJTSA-N -1 0 539.505 -0.514 1 0 KBAFRM Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O ZINC000013527547 561717421 /nfs/dbraw/zinc/71/74/21/561717421.db2.gz ZSVYJJBQUMLTKA-OPYVMVOTSA-N -1 0 510.337 -0.970 1 0 KBAFRM CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(N)=O)[C@@H](C)O ZINC000013531630 561717631 /nfs/dbraw/zinc/71/76/31/561717631.db2.gz GOLYEGCKLDWVDE-SBFOQGNTSA-N -1 0 501.540 -0.310 1 0 KBAFRM NC(=[NH2+])c1ccc(C(=O)NCC(=O)N2CCN([C@@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@@H]2CC(=O)[O-])cc1 ZINC000013778005 561728810 /nfs/dbraw/zinc/72/88/10/561728810.db2.gz KDXGTKAQPXSESN-OALUTQOASA-N -1 0 509.519 -0.090 1 0 KBAFRM CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000013795311 561729953 /nfs/dbraw/zinc/72/99/53/561729953.db2.gz PYLZUSNEVWOCOT-JPLJXNOCSA-N -1 0 508.572 -0.022 1 0 KBAFRM NC(=[NH2+])c1ccc(C[C@@H]2NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000014263874 561738873 /nfs/dbraw/zinc/73/88/73/561738873.db2.gz VPCYJIYCMGVSOG-ZWOKBUDYSA-N -1 0 538.517 -0.665 1 0 KBAFRM NC(=[NH2+])Nc1ccc([C@H]2NC(=O)N(CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)[O-])c3ccccc3)C2=O)cc1 ZINC000014278158 561739016 /nfs/dbraw/zinc/73/90/16/561739016.db2.gz GOFFJOCAPGNSOG-IPELMVKDSA-N -1 0 539.505 -0.514 1 0 KBAFRM [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H](O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)[O-])C(=O)[O-] ZINC000014880943 560227298 /nfs/dbraw/zinc/22/72/98/560227298.db2.gz OGZMPQOWGQBWAV-NVGCLXPQSA-N -1 0 523.362 -0.469 1 0 in-vitro KBAFRM Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OCCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)[C@@H](O)[C@H]1O ZINC000014881284 561740022 /nfs/dbraw/zinc/74/00/22/561740022.db2.gz KBOGUFFJCBPJEH-SQGSUPJISA-N -1 0 559.542 -0.113 1 0 in-vivo KBAFRM CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCCC(=O)[O-])C(N)=O ZINC000014946694 561744104 /nfs/dbraw/zinc/74/41/04/561744104.db2.gz XHBOCHUAGVUNEN-NVJIOZQYSA-N -1 0 640.735 -0.421 1 0 KBAFRM CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@@H](CCCC(=O)[O-])C(N)=O ZINC000014946695 561744082 /nfs/dbraw/zinc/74/40/82/561744082.db2.gz XHBOCHUAGVUNEN-MXBUBSDBSA-N -1 0 640.735 -0.421 1 0 KBAFRM C[C@@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@@H](C(=O)[O-])C(=O)N[C@H](C(=O)[O-])c2ccccc2)C1=O ZINC000026248820 561773747 /nfs/dbraw/zinc/77/37/47/561773747.db2.gz WWMTWXSFVFHWOP-SRGWNRLKSA-N -1 0 524.490 -0.751 1 0 KBAFRM C[C@]1(c2ccc(C(N)=[NH2+])cc2)NC(=O)N(CC(=O)N[C@@H](C(=O)[O-])C(=O)N[C@H](C(=O)[O-])c2ccccc2)C1=O ZINC000026248826 561773734 /nfs/dbraw/zinc/77/37/34/561773734.db2.gz WWMTWXSFVFHWOP-OBWXTZQISA-N -1 0 524.490 -0.751 1 0 KBAFRM CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O ZINC000026257578 561775122 /nfs/dbraw/zinc/77/51/22/561775122.db2.gz HGWPPPNZQIZVHJ-YFJNJSKQSA-N -1 0 568.631 -0.195 1 0 KBAFRM CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C(=O)OC)C3)N(C)C(C)=O ZINC000026281150 561779028 /nfs/dbraw/zinc/77/90/28/561779028.db2.gz AONGRTQKAZELPJ-WFQATOBKSA-N -1 0 572.615 -0.030 1 0 KBAFRM Nc1ncnc2c1ncn2[C@H]1C[C@@H](O[P@@](=O)([O-])OC[C@@H]2C[C@H](n3cnc4c3ncnc4N)CO2)[C@@H](CO)O1 ZINC000026296858 561781590 /nfs/dbraw/zinc/78/15/90/561781590.db2.gz NHWYOPUTAPCVBH-ODXJTPSBSA-N -1 0 548.457 -0.057 1 0 KBAFRM Nc1ncnc2c1ncn2[C@H]1C[C@H](O[P@@](=O)([O-])OC[C@@H]2C[C@H](n3cnc4c3ncnc4N)CO2)[C@@H](CO)O1 ZINC000026296870 561781587 /nfs/dbraw/zinc/78/15/87/561781587.db2.gz NHWYOPUTAPCVBH-QSLWVIQJSA-N -1 0 548.457 -0.057 1 0 KBAFRM COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C ZINC000026389127 561785320 /nfs/dbraw/zinc/78/53/20/561785320.db2.gz JQMXBEJLVVVCPD-YGWSKSRPSA-N -1 0 635.715 -0.144 1 0 KBAFRM CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(N)=O)C(C)C ZINC000026480540 561791680 /nfs/dbraw/zinc/79/16/80/561791680.db2.gz ACAKNWPQYUOPJJ-XPYUAMARSA-N -1 0 521.571 -0.566 1 0 KBAFRM CC(=O)N[C@@H]1[C@H](O)C[C@@](OCCC(=O)NCc2cccc3ccccc32)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000026483435 561792162 /nfs/dbraw/zinc/79/21/62/561792162.db2.gz JTFAPVCROFFGDE-SAWYCSSESA-N -1 0 520.535 -0.988 1 0 KBAFRM CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)[O-])C(C)C)[C@@H](C)O ZINC000026500871 561795438 /nfs/dbraw/zinc/79/54/38/561795438.db2.gz XVJGICGFGWOUKL-RMPAAVFOSA-N -1 0 687.795 -0.413 1 0 KBAFRM CCCC(CCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O ZINC000026502624 561795924 /nfs/dbraw/zinc/79/59/24/561795924.db2.gz LSDZEUDTEGCTAN-IWTISFTHSA-N -1 0 672.821 -0.948 1 0 KBAFRM NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(C[P@@](=O)([O-])O)cc2)NC(=O)CNC1=O ZINC000026639522 561806313 /nfs/dbraw/zinc/80/63/13/561806313.db2.gz DRUJNXGREHWPNJ-IRXDYDNUSA-N -1 0 537.510 -0.779 1 0 KBAFRM NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(C[P@@](=O)([O-])O)cc2)NC(=O)CCNC1=O ZINC000026641344 561806598 /nfs/dbraw/zinc/80/65/98/561806598.db2.gz BEFXVSBZHPQWES-ROUUACIJSA-N -1 0 551.537 -0.389 1 0 KBAFRM CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(C)=O)C(C)C ZINC000026642594 561806960 /nfs/dbraw/zinc/80/69/60/561806960.db2.gz XDFMLVUOLHYMMT-WXOSOQMESA-N -1 0 506.556 -0.367 1 0 KBAFRM COC(=O)[C@H](Cc1c[nH]c2ccccc12)O[P@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O ZINC000026721352 561815356 /nfs/dbraw/zinc/81/53/56/561815356.db2.gz TWFYMPWIXONGKD-CSQLCUNESA-N -1 0 524.423 -0.156 1 0 KBAFRM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000026734564 561817152 /nfs/dbraw/zinc/81/71/52/561817152.db2.gz BUGNYBVJGJUHNE-ZMVGRULKSA-N -1 0 583.642 -0.075 1 0 KBAFRM [NH3+]CCCC[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026735696 561817351 /nfs/dbraw/zinc/81/73/51/561817351.db2.gz OHZWJIZWAXTREM-UFYCRDLUSA-N -1 0 606.585 -0.064 1 0 KBAFRM CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(N)=O ZINC000026742116 561818235 /nfs/dbraw/zinc/81/82/35/561818235.db2.gz DFPBYINBHRTKDU-CXTHYWKRSA-N -1 0 544.609 -0.305 1 0 KBAFRM CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026827674 561822250 /nfs/dbraw/zinc/82/22/50/561822250.db2.gz UUMKHSKOXMNCEM-IGJOJHROSA-N -1 0 626.752 -0.427 1 0 KBAFRM CCN1CCN(C(=O)NC[C@H]2OCC[C@H]2SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)C(=O)C1=O ZINC000026830790 561822870 /nfs/dbraw/zinc/82/28/70/561822870.db2.gz YKRBWABUXCWIHH-BXLXJSPXSA-N -1 0 510.569 -0.569 1 0 KBAFRM CCN1CCN(C(=O)NC[C@@H]2C[C@@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CO2)C(=O)C1=O ZINC000026834138 561823712 /nfs/dbraw/zinc/82/37/12/561823712.db2.gz ZBOOHILCBCLYDF-QAUDVVSPSA-N -1 0 510.569 -0.569 1 0 KBAFRM CCN1CCN(C(=O)NC[C@H]2C[C@@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CO2)C(=O)C1=O ZINC000026834140 561823645 /nfs/dbraw/zinc/82/36/45/561823645.db2.gz ZBOOHILCBCLYDF-BXLXJSPXSA-N -1 0 510.569 -0.569 1 0 KBAFRM CCN1CCN(C(=O)NC[C@@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CO2)C(=O)C1=O ZINC000026834141 561823743 /nfs/dbraw/zinc/82/37/43/561823743.db2.gz ZBOOHILCBCLYDF-PEZGRIKUSA-N -1 0 510.569 -0.569 1 0 KBAFRM CCN1CCN(C(=O)NC[C@H]2C[C@H](SC3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CO2)C(=O)C1=O ZINC000026834144 561823673 /nfs/dbraw/zinc/82/36/73/561823673.db2.gz ZBOOHILCBCLYDF-PLJUSGQGSA-N -1 0 510.569 -0.569 1 0 KBAFRM CC(=O)N[C@@H]1[C@H](O)C[C@@](OCCCCC(=O)NCc2cccc3ccccc32)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000026843561 561826102 /nfs/dbraw/zinc/82/61/02/561826102.db2.gz YSPGGZZJMYUCBO-CMYONVRASA-N -1 0 548.589 -0.208 1 0 KBAFRM CC(=O)N[C@@H]1[C@H](O)C[C@@](OCCCCC(=O)NCc2ccc3ncccc3c2)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000026844207 561826296 /nfs/dbraw/zinc/82/62/96/561826296.db2.gz INZSUPZBVUQJIW-OVPXURTQSA-N -1 0 549.577 -0.813 1 0 KBAFRM CC(=O)N[C@@H]1[C@H](O)C[C@@](OCCCCCCC(=O)NCc2ccccc2)(C(=O)[O-])O[C@@H]1[C@H](O)[C@H](O)CO ZINC000026844234 561826236 /nfs/dbraw/zinc/82/62/36/561826236.db2.gz GHRWSTAXPRWWJM-SAWYCSSESA-N -1 0 526.583 -0.581 1 0 KBAFRM CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000026990272 561832387 /nfs/dbraw/zinc/83/23/87/561832387.db2.gz SRUAUDBHMLMCOB-KTAXWDCMSA-N -1 0 688.779 -0.286 1 0 KBAFRM C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)O1 ZINC000026992512 561832610 /nfs/dbraw/zinc/83/26/10/561832610.db2.gz MNEIUGQXXNPVSB-JYZLVVHRSA-N -1 0 587.692 -0.224 1 0 KBAFRM C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)O1 ZINC000026992517 561832802 /nfs/dbraw/zinc/83/28/02/561832802.db2.gz MNEIUGQXXNPVSB-FBYGBMISSA-N -1 0 587.692 -0.224 1 0 KBAFRM C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC(=O)O1 ZINC000026992522 561832817 /nfs/dbraw/zinc/83/28/17/561832817.db2.gz MNEIUGQXXNPVSB-WNKVNDGBSA-N -1 0 587.692 -0.224 1 0 KBAFRM 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