smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000005826887 181287535 /nfs/dbraw/zinc/28/75/35/181287535.db2.gz YDTVWSYKLQAQHX-QRIDJOKKSA-N 0 0 318.293 -2.223 1 30 DAEFRN C=C[C@]1(CO)O[C@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O ZINC000049017869 183702533 /nfs/dbraw/zinc/70/25/33/183702533.db2.gz NUMBZVMLRMTTKZ-XXSPCDMZSA-N 0 0 320.305 -1.459 1 30 DAEFRN CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CS)C(N)=O ZINC000049032725 183703893 /nfs/dbraw/zinc/70/38/93/183703893.db2.gz IDKHEQIGQTYYNT-RCOVLWMOSA-N 0 0 304.372 -2.098 1 30 DAEFRN C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)c2c(N)ncnc21 ZINC000049792681 183759482 /nfs/dbraw/zinc/75/94/82/183759482.db2.gz ULLRJVDZELZNCE-UMGHXEBTSA-N 0 0 318.289 -2.011 1 30 DAEFRN CC(C)(O)[C@H]1[C@H]2C(=O)O[C@@H]1[C@@H](O)[C@@]1(C)[C@@]3(CO3)[C@@H]3O[C@@H]3[C@@]21O ZINC000085508568 560074270 /nfs/dbraw/zinc/07/42/70/560074270.db2.gz IZLYIEOSKVYJIP-CMRFCULNSA-N 0 0 312.318 -1.423 1 30 biogenic,in-vitro DAEFRN NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] ZINC000069486310 574415685 /nfs/dbraw/zinc/41/56/85/574415685.db2.gz GNBVOLPLUHNVKE-ZCFIWIBFSA-N 0 0 303.319 -1.367 1 30 endogenous,in-vitro DAEFRN C=C1CCO[C@@]2([C@H](O)[C@@](C)(O)CO)NC(=O)[C@]1(O)NC2=O ZINC000000967754 180838029 /nfs/dbraw/zinc/83/80/29/180838029.db2.gz WOUDXEYYJPOSNE-GMEFYDFLSA-N 0 0 302.283 -3.302 1 30 DAEFRN CS(=O)(=O)OC[C@@H]1O[C@H]1[C@@H]1O[C@H]1COS(C)(=O)=O ZINC000003652354 181044219 /nfs/dbraw/zinc/04/42/19/181044219.db2.gz MFJOKRDJJGVHTE-RULNZFCNSA-N 0 0 302.326 -1.526 1 30 DAEFRN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)cc1Br ZINC000006524082 181349430 /nfs/dbraw/zinc/34/94/30/181349430.db2.gz SKRTYOMHKSSCJF-UAKXSSHOSA-N 0 0 305.084 -1.044 1 30 DAEFRN [NH3+]CCOCCOCC(=O)ONCCOCCOCC(=O)[O-] ZINC000040548283 183099601 /nfs/dbraw/zinc/09/96/01/183099601.db2.gz WOMWARMEEHHSGD-UHFFFAOYSA-N 0 0 324.330 -1.856 1 30 DAEFRN C#CC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO ZINC000040872628 183145047 /nfs/dbraw/zinc/14/50/47/183145047.db2.gz HWGHTZLKHXAAAV-LBPRGKRZSA-N 0 0 313.354 -2.262 1 30 DAEFRN C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(C#N)c2c1ncnc2N ZINC000066259782 184399232 /nfs/dbraw/zinc/39/92/32/184399232.db2.gz MDNBRZTTXMVCMN-KNJXUWEQSA-N 0 0 315.289 -1.500 1 30 DAEFRN C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)[nH]c2=O ZINC000066258270 184399259 /nfs/dbraw/zinc/39/92/59/184399259.db2.gz FDQMCMRMROYDRV-GSWPYSDESA-N 0 0 307.266 -2.683 1 30 DAEFRN CC(C)[C@@H]1[C@H]2C(=O)O[C@@H]1[C@@H]1OC(=O)[C@]3(O)[C@@H]4O[C@@H]4[C@@]2(O)[C@]13C ZINC000095910406 560058864 /nfs/dbraw/zinc/05/88/64/560058864.db2.gz RVHZXKRJJQXPBX-LGLJJJCHSA-N 0 0 310.302 -1.011 1 30 biogenic,in-vitro DAEFRN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] ZINC000069486312 574415675 /nfs/dbraw/zinc/41/56/75/574415675.db2.gz GNBVOLPLUHNVKE-LURJTMIESA-N 0 0 303.319 -1.367 1 30 endogenous,in-vitro DAEFRN Cc1cn([C@H]2C[C@@H](OS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000006521386 181349011 /nfs/dbraw/zinc/34/90/11/181349011.db2.gz FUTVTSDLQPMPRT-IWSPIJDZSA-N 0 0 320.323 -1.530 1 30 DAEFRN N=C(N)Nc1nc(CSCCC(N)=NS(N)(=O)=O)no1 ZINC000029481184 182567045 /nfs/dbraw/zinc/56/70/45/182567045.db2.gz DLKKDDLLJBCZIB-UHFFFAOYSA-N 0 0 322.376 -1.441 1 30 DAEFRN CCNC(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000029563942 182570321 /nfs/dbraw/zinc/57/03/21/182570321.db2.gz FRVVUQDKIOAECE-AATLWQCWSA-N 0 0 313.358 -1.620 1 30 DAEFRN C[C@@H](O)C(C=O)(C=O)O[C@H](C=O)n1cnc2c1ncnc2N ZINC000100709790 193803403 /nfs/dbraw/zinc/80/34/03/193803403.db2.gz IGFNTWYQNYJWEU-HTQZYQBOSA-N 0 0 307.266 -1.360 1 30 DAEFRN C=CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000039005258 183013324 /nfs/dbraw/zinc/01/33/24/183013324.db2.gz QTKRCLXILDRRPB-WOUKDFQISA-N 0 0 322.325 -1.382 1 30 DAEFRN C=C[C@]1(CO)O[C@@H](n2ccc(=O)c3c(N)ncnc32)[C@H](O)[C@@H]1O ZINC000039048035 183013898 /nfs/dbraw/zinc/01/38/98/183013898.db2.gz NUMBZVMLRMTTKZ-RDBQEKCUSA-N 0 0 320.305 -1.459 1 30 DAEFRN N#C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1 ZINC000014455430 571709241 /nfs/dbraw/zinc/70/92/41/571709241.db2.gz NVLTYOJHPBMILU-KTEZLCCFSA-N 0 0 311.290 -1.227 1 30 endogenous,in-man DAEFRN N#C[C@H](O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1 ZINC000014455429 571709354 /nfs/dbraw/zinc/70/93/54/571709354.db2.gz NVLTYOJHPBMILU-XQZGEAEESA-N 0 0 311.290 -1.227 1 30 endogenous,in-man DAEFRN NC(=[NH2+])NCCCC(NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000100386527 574417635 /nfs/dbraw/zinc/41/76/35/574417635.db2.gz ONZZJLVBPFNPPP-ZCFIWIBFSA-N 0 0 303.319 -1.367 1 30 endogenous,in-vitro DAEFRN N#Cc1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12 ZINC000017004419 190642614 /nfs/dbraw/zinc/64/26/14/190642614.db2.gz GPEPWIICLLUDAS-GVYNHYCVSA-N 0 0 306.282 -1.921 3 30 DAEFRN C=CCOc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000169319722 197740471 /nfs/dbraw/zinc/74/04/71/197740471.db2.gz IRXWQSJEROPPCA-TURQNECASA-N 0 0 300.267 -2.287 1 30 DAEFRN N#Cc1c(N)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 ZINC000001716251 180891133 /nfs/dbraw/zinc/89/11/33/180891133.db2.gz GPEPWIICLLUDAS-BOVONTJDSA-N 0 0 306.282 -1.921 1 30 DAEFRN N#Cc1c(N)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12 ZINC000017004423 182067647 /nfs/dbraw/zinc/06/76/47/182067647.db2.gz GPEPWIICLLUDAS-HBXVMFDYSA-N 0 0 306.282 -1.921 1 30 DAEFRN C#Cc1ccsc1C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000028571524 182530138 /nfs/dbraw/zinc/53/01/38/182530138.db2.gz CPAPYRHSPVSZFU-OAZVDXGHSA-N 0 0 313.331 -1.741 1 30 DAEFRN C#C[C@]1(O)[C@@H](O)[C@H](n2cnc3c2nc(N)[nH]c3=O)O[C@@H]1CO ZINC000038958528 183013275 /nfs/dbraw/zinc/01/32/75/183013275.db2.gz YJNWCKUDAMXWKN-OEBFKYMWSA-N 0 0 307.266 -2.683 1 30 DAEFRN CNC(=O)c1csc(N=NC[C@@H](O)[C@H](O)[C@H](O)CO)n1 ZINC000004475368 521929426 /nfs/dbraw/zinc/92/94/26/521929426.db2.gz VZJLICCSBBRFNB-CMVAUHGWSA-N 0 0 304.328 -2.025 2 30 DAEFRN NC(=[NH2+])NCCCC(NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)[O-] ZINC000100386531 574417611 /nfs/dbraw/zinc/41/76/11/574417611.db2.gz ONZZJLVBPFNPPP-LURJTMIESA-N 0 0 303.319 -1.367 1 30 endogenous,in-vitro DAEFRN OC/C=C/C#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000038287131 290885933 /nfs/dbraw/zinc/88/59/33/290885933.db2.gz DTDBCOVIELLDPH-YBZJWKORSA-N 0 0 324.329 -2.086 1 30 biogenic,in-vitro DAEFRN N#Cc1ncn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n1 ZINC000003924555 181057951 /nfs/dbraw/zinc/05/79/51/181057951.db2.gz HBBAOIRLQWQUSR-XVFCMESISA-N 0 0 305.272 -3.011 1 30 DAEFRN C=CCNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000005420928 181241568 /nfs/dbraw/zinc/24/15/68/181241568.db2.gz WFNQSFCAKPHKRZ-QRIDJOKKSA-N 0 0 320.309 -1.670 1 30 DAEFRN C=CCOCCOCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O ZINC000028570045 182528758 /nfs/dbraw/zinc/52/87/58/182528758.db2.gz CXHIXYZRZKOFCG-KVSVUVNWSA-N 0 0 308.327 -1.978 1 30 DAEFRN CNc1nc(C#N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034151326 182730534 /nfs/dbraw/zinc/73/05/34/182730534.db2.gz CFDILUOQELMYMS-JJNLEZRASA-N 0 0 306.282 -1.649 1 30 DAEFRN O=C(CS)N1CCNCCN(C(=O)CS)CCNCC1 ZINC000043015862 183327755 /nfs/dbraw/zinc/32/77/55/183327755.db2.gz MQXJSRFLOBWSAM-UHFFFAOYSA-N 0 0 320.484 -1.304 1 30 DAEFRN N#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12 ZINC000049017124 183702229 /nfs/dbraw/zinc/70/22/29/183702229.db2.gz BIRQNXWAXWLATA-FCKMSMMTSA-N 0 0 307.266 -2.210 1 30 DAEFRN CN1CCN(c2nc(N)c(C(=O)N=C(N)N)nc2Cl)CC1 ZINC000040395263 134711422 /nfs/dbraw/zinc/71/14/22/134711422.db2.gz JGZOUTLCNKZOFV-UHFFFAOYSA-N 0 0 312.765 -1.122 1 30 DAEFRN N#C[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1 ZINC000014455427 571709213 /nfs/dbraw/zinc/70/92/13/571709213.db2.gz NVLTYOJHPBMILU-KYTCRMMBSA-N 0 0 311.290 -1.227 1 30 endogenous,in-man DAEFRN N#Cc1c(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 ZINC000005940998 181299304 /nfs/dbraw/zinc/29/93/04/181299304.db2.gz GPEPWIICLLUDAS-JTFADIMSSA-N 0 0 306.282 -1.921 3 30 DAEFRN CC(=O)N[C@@H]1[C@@H](NC(N)=[NH2+])C=C(C(=O)[O-])O[C@H]1C[C@H](O)CO ZINC000013443807 181850653 /nfs/dbraw/zinc/85/06/53/181850653.db2.gz NQOMZEWHQOCJBS-AZQAYCESSA-N 0 0 316.314 -2.756 1 30 DAEFRN C#C[C@@]1(O)[C@@H](O)[C@H](n2ccc(=O)c3c(N)ncnc32)O[C@@H]1CO ZINC000039027038 183014230 /nfs/dbraw/zinc/01/42/30/183014230.db2.gz PWXXELKTLJSRGP-BQAVTBIBSA-N 0 0 318.289 -2.011 1 30 DAEFRN C#C[C@]1(O)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1(F)F ZINC000040379279 183058120 /nfs/dbraw/zinc/05/81/20/183058120.db2.gz PZFBKGYNEDOTPK-VCMDJLOCSA-N 0 0 305.233 -2.219 1 30 DAEFRN [N-]=[N+]=Nc1c(F)c(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000040393443 183060670 /nfs/dbraw/zinc/06/06/70/183060670.db2.gz JNEQWIQQUJRIQC-UMMCILCDSA-N 0 0 303.206 -1.771 1 30 DAEFRN CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CS)C(N)=O ZINC000049017419 183702208 /nfs/dbraw/zinc/70/22/08/183702208.db2.gz LQWQXIAOHFAZAL-YUMQZZPRSA-N 0 0 318.399 -1.707 1 30 DAEFRN C=C1C(=O)O[C@H]2[C@@H]1C[C@@H](O)[C@@](C)(O)[C@@]13O[C@@H]1[C@H](O)[C@@](C)(O)[C@H]23 ZINC000095911357 560058257 /nfs/dbraw/zinc/05/82/57/560058257.db2.gz DOBFRVWXGOGETH-YUGBENIDSA-N 0 0 312.318 -1.521 1 30 biogenic,in-vitro DAEFRN CC1C[C@H]2O[C@H]3[C@@]4(CO4)[C@](C)(CC3(O)O)[C@@]2(CO)C(=O)C1=O ZINC000085541739 560071429 /nfs/dbraw/zinc/07/14/29/560071429.db2.gz GIFDKJGZBJMBIW-JWEOSPFWSA-N 0 0 312.318 -1.518 1 30 biogenic,in-vitro DAEFRN CC#CC#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000034032682 560087697 /nfs/dbraw/zinc/08/76/97/560087697.db2.gz LYJPHLDIYOZDLR-RCZWDNKTSA-N 0 0 324.329 -2.416 1 30 biogenic,in-vitro DAEFRN N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1ccc(O)cc1 ZINC000014455428 571709202 /nfs/dbraw/zinc/70/92/02/571709202.db2.gz NVLTYOJHPBMILU-ZSOGLFGHSA-N 0 0 311.290 -1.227 1 30 endogenous,in-man DAEFRN N#C[C@H]1[C@@H](O)[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O ZINC000073140347 191282210 /nfs/dbraw/zinc/28/22/10/191282210.db2.gz HXGZLWNJBVRWHE-FUSRNSPPSA-N 0 0 301.230 -2.573 1 30 DAEFRN COC(=O)CNc1nc(N)c(C(=O)N=C(N)N)nc1Cl ZINC000073170123 191288191 /nfs/dbraw/zinc/28/81/91/191288191.db2.gz LVGFBQHHXGVTLJ-UHFFFAOYSA-N 0 0 301.694 -1.289 1 30 DAEFRN C[C@]1(CO)O[C@@H](n2cc(C#N)c3c2nc[nH]c3=O)[C@H](O)[C@@H]1O ZINC000039175357 183015173 /nfs/dbraw/zinc/01/51/73/183015173.db2.gz WRJFIOAGJOKXAH-OTMMVIPVSA-N 0 0 306.278 -1.402 1 30 DAEFRN C#C[C@]1(O)[C@@H](O)[C@@H](n2ccc(=O)c3c(N)ncnc32)O[C@@H]1CO ZINC000049016020 183702322 /nfs/dbraw/zinc/70/23/22/183702322.db2.gz PWXXELKTLJSRGP-DURYJLSESA-N 0 0 318.289 -2.011 1 30 DAEFRN CNC(=O)c1csc(N=NC[C@@H](O)[C@@H](O)[C@H](O)CO)n1 ZINC000004475371 521930223 /nfs/dbraw/zinc/93/02/23/521930223.db2.gz VZJLICCSBBRFNB-BCBKEBMDSA-N 0 0 304.328 -2.025 2 30 DAEFRN Cc1cn([C@H]2C[C@H](OS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000003956724 181058720 /nfs/dbraw/zinc/05/87/20/181058720.db2.gz FUTVTSDLQPMPRT-DJLDLDEBSA-N 0 0 320.323 -1.530 1 30 DAEFRN CCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1 ZINC000012405265 181758237 /nfs/dbraw/zinc/75/82/37/181758237.db2.gz NWEKQQYEGVHHCI-FRJWGUMJSA-N 0 0 319.321 -1.219 1 30 DAEFRN C=CCSc1cn(O[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000027647859 182485107 /nfs/dbraw/zinc/48/51/07/182485107.db2.gz GWHBEYXZEWKFBM-MRTMQBJTSA-N 0 0 316.335 -1.289 1 30 DAEFRN C#C[C@@]1(O)C=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)C1(F)F ZINC000040379280 183057764 /nfs/dbraw/zinc/05/77/64/183057764.db2.gz PZFBKGYNEDOTPK-UEWQFTGXSA-N 0 0 305.233 -2.219 1 30 DAEFRN COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1S(C)(=O)=O ZINC000040973193 183153340 /nfs/dbraw/zinc/15/33/40/183153340.db2.gz RGQFCXUQAZZQQE-RQJHMYQMSA-N 0 0 301.342 -1.462 1 30 DAEFRN CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CS)C(N)=O ZINC000049032003 183703296 /nfs/dbraw/zinc/70/32/96/183703296.db2.gz CNXLAISIERGBEW-XVKPBYJWSA-N 0 0 318.399 -1.707 1 30 DAEFRN C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c1ncnc2N ZINC000066259781 184399297 /nfs/dbraw/zinc/39/92/97/184399297.db2.gz KDASUOPBZASFSM-NHULRPGXSA-N 0 0 308.269 -1.233 1 30 DAEFRN C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)C[C@@](C)(O)[C@@]13O[C@@H]1[C@H](O)[C@@](C)(O)[C@H]23 ZINC000095911356 560058259 /nfs/dbraw/zinc/05/82/59/560058259.db2.gz VBYYZOIDIMKVGL-TWMHAHHBSA-N 0 0 312.318 -1.521 1 30 biogenic,in-vitro DAEFRN