smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1c(C)ccc2c(O)c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O ZINC000003954155 561690825 /nfs/dbraw/zinc/69/08/25/561690825.db2.gz OBRZWGUUEBAZNK-KTDBXEOASA-N 0 0 563.559 2.127 1 10 KECFRN CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-] ZINC000014088919 561736314 /nfs/dbraw/zinc/73/63/14/561736314.db2.gz KYZQHPHXYFTWRL-JSLVBRCRSA-N 0 0 596.733 2.308 1 10 KECFRN COC(=O)CCN[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000025995882 561765068 /nfs/dbraw/zinc/76/50/68/561765068.db2.gz POHWUVSDFNFRSZ-GUFVIVPUSA-N 0 0 508.428 2.168 1 10 KECFRN CC(=O)OCCN[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000026000189 561765296 /nfs/dbraw/zinc/76/52/96/561765296.db2.gz HKGNUYJTHMAKNG-QKVZQFLISA-N 0 0 508.428 2.168 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(F)cc1 ZINC000026000607 561765421 /nfs/dbraw/zinc/76/54/21/561765421.db2.gz JBFRXGUHTHUTBX-LTOGCMDNSA-N 0 0 526.418 2.305 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(C)cc1 ZINC000026000726 561765410 /nfs/dbraw/zinc/76/54/10/561765410.db2.gz JMIJPVZSOQDYPP-MIZYYJLUSA-N 0 0 522.455 2.475 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(OC)cc1 ZINC000026002283 561765400 /nfs/dbraw/zinc/76/54/00/561765400.db2.gz BTLBYQQAWSMQOX-LPOSPLNYSA-N 0 0 538.454 2.175 1 10 KECFRN O=C(N[C@H]1[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)O[C@H](CO)[C@H]1O)c1ccc(O)c(O)c1 ZINC000026180212 561771496 /nfs/dbraw/zinc/77/14/96/561771496.db2.gz DXZDIVMKEICYMY-XABBOIKWSA-N 0 0 542.552 2.052 1 10 KECFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1cc(O)ccc1O)C(C)C)C(=O)[O-] ZINC000026824800 561821740 /nfs/dbraw/zinc/82/17/40/561821740.db2.gz MFGYLDFIJCYORJ-FUDKSRODSA-N 0 0 517.648 2.262 1 10 KECFRN Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@H](CO)Cc2ccccc2)C(=O)N2CCC(CCO)CC2)cc1 ZINC000027106080 561840150 /nfs/dbraw/zinc/84/01/50/561840150.db2.gz LLYKUURJOBTBTB-XCZPVHLTSA-N 0 0 581.739 2.190 1 10 KECFRN Nc1ccc(C[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000027214783 561848068 /nfs/dbraw/zinc/84/80/68/561848068.db2.gz YQYMOWCEWNGNIZ-YRCZKMHPSA-N 0 0 649.748 2.337 1 10 KECFRN Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)C(=O)[O-])cc1 ZINC000027215668 561848298 /nfs/dbraw/zinc/84/82/98/561848298.db2.gz REJKAHIXNQDWPR-YRCZKMHPSA-N 0 0 649.748 2.337 1 10 KECFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000027523343 561864987 /nfs/dbraw/zinc/86/49/87/561864987.db2.gz CNUMCGXPKWOQFJ-JYBVSRSMSA-N 0 0 508.428 2.166 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000027523344 561864984 /nfs/dbraw/zinc/86/49/84/561864984.db2.gz CNUMCGXPKWOQFJ-VDLPQVPZSA-N 0 0 508.428 2.166 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1 ZINC000027761270 561884073 /nfs/dbraw/zinc/88/40/73/561884073.db2.gz YXQCDBMBINMORH-VXQXYNJQSA-N 0 0 553.425 2.074 1 10 KECFRN CC(C)(N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000028635800 561941124 /nfs/dbraw/zinc/94/11/24/561941124.db2.gz CFXRSVMDZIKMFR-LNOLJHPOSA-N 0 0 616.524 2.109 1 10 KECFRN CC(C)(N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000028635803 561941109 /nfs/dbraw/zinc/94/11/09/561941109.db2.gz CFXRSVMDZIKMFR-QIHLLTOPSA-N 0 0 616.524 2.109 1 10 KECFRN CSC[C@H](NC(=O)Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000028704123 561948347 /nfs/dbraw/zinc/94/83/47/561948347.db2.gz RYWMWBDZOSPVOM-ACUZRORGSA-N 0 0 719.930 2.202 1 10 KECFRN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(I)c1O ZINC000028714288 561954979 /nfs/dbraw/zinc/95/49/79/561954979.db2.gz IFKFSAHIPPEKLK-QGZVFWFLSA-N 0 0 599.813 2.473 1 10 KECFRN COc1ccc(C[C@H](NC(=O)C(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1 ZINC000028769257 561960751 /nfs/dbraw/zinc/96/07/51/561960751.db2.gz HJYJTJPDPDETSI-JYIVOWJTSA-N 0 0 626.759 2.316 1 10 KECFRN [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1 ZINC000028769776 561961010 /nfs/dbraw/zinc/96/10/10/561961010.db2.gz USGGZYYLFZHMLW-LLQHYSMESA-N 0 0 638.770 2.078 1 10 KECFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@](O)(CO)CN=[N+]=[N-] ZINC000028770206 561961084 /nfs/dbraw/zinc/96/10/84/561961084.db2.gz LUPQNEFFSGNMEI-DICLNWCISA-N 0 0 656.785 2.423 1 10 KECFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@](O)(CO)CN=[N+]=[N-] ZINC000028770208 561961072 /nfs/dbraw/zinc/96/10/72/561961072.db2.gz LUPQNEFFSGNMEI-JGJURLCNSA-N 0 0 656.785 2.423 1 10 KECFRN CC[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)c1ccc2c(c1)OCCN2C ZINC000029037893 561988800 /nfs/dbraw/zinc/98/88/00/561988800.db2.gz MTPPDQAZXQWYES-MRXNPFEDSA-N 0 0 500.581 2.131 1 10 KECFRN CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)C(C)C ZINC000029228592 562008853 /nfs/dbraw/zinc/00/88/53/562008853.db2.gz RPHRHAPKOADZQF-AWUCKFEESA-N 0 0 664.804 2.247 1 10 KECFRN CC(C)[C@H](NC(=O)c1ccc(O)c(O)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000029551135 562030947 /nfs/dbraw/zinc/03/09/47/562030947.db2.gz PSQRFGGDNOJQCN-WBAXXEDZSA-N 0 0 501.502 2.115 1 10 KECFRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCN3CCOCC3)ccc(NCCCN3CCOCC3)c21 ZINC000031440436 562036251 /nfs/dbraw/zinc/03/62/51/562036251.db2.gz LJIBKDQTFLJOGJ-UHFFFAOYSA-N 0 0 524.618 2.142 1 10 KECFRN COc1ccc(Cn2c(=O)cc(CCN3CCOCC3)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl ZINC000033974366 562037942 /nfs/dbraw/zinc/03/79/42/562037942.db2.gz NGXQGGDGQZUDRM-FQEVSTJZSA-N 0 0 514.026 2.338 1 10 KECFRN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)=O)NC(=O)[C@H]2CCCCN2CC1=O ZINC000038377728 562071713 /nfs/dbraw/zinc/07/17/13/562071713.db2.gz SDAZEMHFACAYPC-SCQCAKRTSA-N 0 0 651.805 2.289 1 10 KECFRN COC(=O)CCN[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000040368790 562073223 /nfs/dbraw/zinc/07/32/23/562073223.db2.gz POHWUVSDFNFRSZ-IKOPYCKFSA-N 0 0 508.428 2.168 1 10 KECFRN COC(=O)CCN[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000040368791 562073126 /nfs/dbraw/zinc/07/31/26/562073126.db2.gz POHWUVSDFNFRSZ-IEILWCLTSA-N 0 0 508.428 2.168 1 10 KECFRN COC(=O)CCN[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000040368792 562073123 /nfs/dbraw/zinc/07/31/23/562073123.db2.gz POHWUVSDFNFRSZ-FKJFQACTSA-N 0 0 508.428 2.168 1 10 KECFRN CC(=O)OCCN[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000040368804 562073162 /nfs/dbraw/zinc/07/31/62/562073162.db2.gz HKGNUYJTHMAKNG-WTTVIYGXSA-N 0 0 508.428 2.168 1 10 KECFRN CC(=O)OCCN[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000040368805 562073206 /nfs/dbraw/zinc/07/32/06/562073206.db2.gz HKGNUYJTHMAKNG-UZFYVRNPSA-N 0 0 508.428 2.168 1 10 KECFRN CC(=O)OCCN[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000040368806 562073208 /nfs/dbraw/zinc/07/32/08/562073208.db2.gz HKGNUYJTHMAKNG-ZJVZTKDFSA-N 0 0 508.428 2.168 1 10 KECFRN CC1(C)SCN(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)COc2ccc(N)cc2)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000042802957 562087978 /nfs/dbraw/zinc/08/79/78/562087978.db2.gz YGKGGCBHYIMPFH-DOWNBTJOSA-N 0 0 618.756 2.191 1 10 in-vivo KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1 ZINC000043422841 562648448 /nfs/dbraw/zinc/64/84/48/562648448.db2.gz YXQCDBMBINMORH-UOQIYVMGSA-N 0 0 553.425 2.074 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1 ZINC000043422842 562648452 /nfs/dbraw/zinc/64/84/52/562648452.db2.gz YXQCDBMBINMORH-PWXYGQRESA-N 0 0 553.425 2.074 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccc([N+](=O)[O-])cc1 ZINC000043422843 562648442 /nfs/dbraw/zinc/64/84/42/562648442.db2.gz YXQCDBMBINMORH-ZEVQXWAMSA-N 0 0 553.425 2.074 1 10 KECFRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCC[C@H](CO)C3)ccc(NCCN3CCC[C@H](CO)C3)c21 ZINC000043532265 562649275 /nfs/dbraw/zinc/64/92/75/562649275.db2.gz PWVOJCFAURNPRY-PMACEKPBSA-N 0 0 552.672 2.106 1 10 KECFRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCC[C@H](CO)C3)ccc(NCCN3CCC[C@@H](CO)C3)c21 ZINC000043532268 562649263 /nfs/dbraw/zinc/64/92/63/562649263.db2.gz PWVOJCFAURNPRY-BGYRXZFFSA-N 0 0 552.672 2.106 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(OC)cc1 ZINC000043641036 562650477 /nfs/dbraw/zinc/65/04/77/562650477.db2.gz BTLBYQQAWSMQOX-SHAUCGBHSA-N 0 0 538.454 2.175 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccc(OC)cc1 ZINC000043641038 562650461 /nfs/dbraw/zinc/65/04/61/562650461.db2.gz BTLBYQQAWSMQOX-KCSFBWHVSA-N 0 0 538.454 2.175 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccc(OC)cc1 ZINC000043641041 562650453 /nfs/dbraw/zinc/65/04/53/562650453.db2.gz BTLBYQQAWSMQOX-AMPLQOMQSA-N 0 0 538.454 2.175 1 10 KECFRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCCC[C@@H]3CO)ccc(NCCN3CCCC[C@@H]3CO)c21 ZINC000043641109 562650540 /nfs/dbraw/zinc/65/05/40/562650540.db2.gz KVXMZHZWICMYGI-WOJBJXKFSA-N 0 0 552.672 2.391 1 10 KECFRN O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCN3CCCC[C@H]3CO)ccc(NCCN3CCCC[C@@H]3CO)c21 ZINC000043641110 562650507 /nfs/dbraw/zinc/65/05/07/562650507.db2.gz KVXMZHZWICMYGI-BGYRXZFFSA-N 0 0 552.672 2.391 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(F)cc1 ZINC000043641112 562650530 /nfs/dbraw/zinc/65/05/30/562650530.db2.gz JBFRXGUHTHUTBX-ZSPIAHFOSA-N 0 0 526.418 2.305 1 10 KECFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccc(F)cc1 ZINC000043641113 562650535 /nfs/dbraw/zinc/65/05/35/562650535.db2.gz JBFRXGUHTHUTBX-GPGWFWDOSA-N 0 0 526.418 2.305 1 10 KECFRN 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