smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)CNC(=O)[C@@H](CCC(=O)N(C)O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000005579164 204141110 /nfs/dbraw/zinc/14/11/10/204141110.db2.gz DQOPZUQUGTUCSS-NXEZZACHSA-N 0 0 390.393 -2.030 1 30 GAEFRN CCOC(=O)CNC(=O)[C@H](CCC(=O)NO)NC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000005579214 206619994 /nfs/dbraw/zinc/61/99/94/206619994.db2.gz KYGNJBZEMHUOCT-BDAKNGLRSA-N 0 0 376.366 -2.372 1 30 GAEFRN C#C[C@]1(CO)O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O ZINC000005828063 209142753 /nfs/dbraw/zinc/14/27/53/209142753.db2.gz MTEFHMSUCAQLCL-VAOFZXAKSA-N 0 0 378.122 -1.215 1 30 GAEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](C)O)nc3N)[C@H](O)[C@@H]1O ZINC000012405616 206245601 /nfs/dbraw/zinc/24/56/01/206245601.db2.gz GPCASTDOVZHXHU-XXPBXDMPSA-N 0 0 376.373 -2.104 1 30 GAEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCN(C)C)nc3N)[C@H](O)[C@@H]1O ZINC000012405631 209163046 /nfs/dbraw/zinc/16/30/46/209163046.db2.gz ARGPRNRTJXPHOZ-PFHKOEEOSA-N 0 0 389.416 -1.923 1 30 GAEFRN CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](S)C(=O)[O-])C(=O)NCCCCNC(N)=[NH2+] ZINC000013516166 221270027 /nfs/dbraw/zinc/27/00/27/221270027.db2.gz ZSZSUROZICPQPN-GARJFASQSA-N 0 0 391.494 -1.569 1 30 GAEFRN C[C@@H]1O[C@@H](OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@@H]([NH3+])C[C@@H]1/N=C(\N)C(=O)[O-] ZINC000013783511 525605023 /nfs/dbraw/zinc/60/50/23/525605023.db2.gz PVTHJAPFENJVNC-KULQABOCSA-N 0 0 379.366 -4.538 1 30 GAEFRN C[C@H]1O[C@@H](OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@@H]([NH3+])C[C@@H]1/N=C(\N)C(=O)[O-] ZINC000013783512 525057617 /nfs/dbraw/zinc/05/76/17/525057617.db2.gz PVTHJAPFENJVNC-OZFQFZMOSA-N 0 0 379.366 -4.538 1 30 GAEFRN COc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 ZINC000013804589 210092512 /nfs/dbraw/zinc/09/25/12/210092512.db2.gz RYRSPABEKSPRKC-GFCCVEGCSA-N 0 0 393.443 -1.165 1 30 GAEFRN COc1ccc(S(=O)(=O)N2C[C@@H](NS(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 ZINC000013835722 207003090 /nfs/dbraw/zinc/00/30/90/207003090.db2.gz ZEDSMYWEJHIELA-JOYOIKCWSA-N 0 0 393.443 -1.119 1 30 GAEFRN COC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCNC(N)=[NH2+])[C@H]2C(=O)[O-])CC1 ZINC000013860494 221292120 /nfs/dbraw/zinc/29/21/20/221292120.db2.gz XCWCBDGDVLDSNP-ZJUUUORDSA-N 0 0 384.393 -1.544 1 30 GAEFRN CNS(=O)(=O)OC[C@]12OC(C)(C)O[C@H]1[C@@H]1OS(=O)(=O)O[C@@H]1CO2 ZINC000014277358 207019899 /nfs/dbraw/zinc/01/98/99/207019899.db2.gz YUVDPYCGJGAVKY-ODXREFDESA-N 0 0 375.377 -1.626 1 30 GAEFRN CCNS(=O)(=O)OC[C@]12OC(C)(C)O[C@H]1[C@@H]1OS(=O)(=O)O[C@@H]1CO2 ZINC000014277368 207018988 /nfs/dbraw/zinc/01/89/88/207018988.db2.gz UMMYSMBWELRGGD-REIXXSIJSA-N 0 0 389.404 -1.236 1 30 GAEFRN CCC1(CC)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1 ZINC000014277379 210113447 /nfs/dbraw/zinc/11/34/47/210113447.db2.gz LZOOFFXKOFIYLH-REIXXSIJSA-N 0 0 389.404 -1.107 1 30 GAEFRN C[C@@H]1O[C@@H]1C(=O)[C@]1(O)[C@@H](O)[C@]23O[C@]2(C(=O)c2cccc(O)c2[C@@H]3O)[C@H](O)[C@@H]1C ZINC000014922436 207031831 /nfs/dbraw/zinc/03/18/31/207031831.db2.gz ZGZVMKCZHDIFQA-QQMCCDHQSA-N 0 0 392.360 -1.411 1 30 GAEFRN C[C@H]1O[C@@H]1C(=O)[C@]1(O)[C@@H](O)[C@]23O[C@]2(C(=O)c2cccc(O)c2[C@@H]3O)[C@H](O)[C@@H]1C ZINC000014922438 221319036 /nfs/dbraw/zinc/31/90/36/221319036.db2.gz ZGZVMKCZHDIFQA-JXFBVLONSA-N 0 0 392.360 -1.411 1 30 GAEFRN C[C@H]1O[C@H]1C(=O)[C@]1(O)[C@@H](O)[C@]23O[C@]2(C(=O)c2cccc(O)c2[C@@H]3O)[C@H](O)[C@@H]1C ZINC000014922446 221319737 /nfs/dbraw/zinc/31/97/37/221319737.db2.gz ZGZVMKCZHDIFQA-BICQCTBKSA-N 0 0 392.360 -1.411 1 30 GAEFRN CS(=O)(=O)OCCN(N(S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O ZINC000026378457 207312706 /nfs/dbraw/zinc/31/27/06/207312706.db2.gz NPEBPCSQNKYVMW-UHFFFAOYSA-N 0 0 388.467 -2.640 1 30 GAEFRN COc1ccc(S(=O)(=O)N2CCCN(C(=O)C[NH3+])C[C@H]2C(=O)NO)cc1 ZINC000026648555 207317920 /nfs/dbraw/zinc/31/79/20/207317920.db2.gz IVDMXEGLZLKBRS-ZDUSSCGKSA-N 0 0 386.430 -1.249 1 30 GAEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S ZINC000027106992 206254039 /nfs/dbraw/zinc/25/40/39/206254039.db2.gz JEOJPSUWQLWEMN-JFEMGPMLSA-N 0 0 385.402 -2.004 1 30 GAEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S ZINC000027106995 206252944 /nfs/dbraw/zinc/25/29/44/206252944.db2.gz JEOJPSUWQLWEMN-PXYVEVNBSA-N 0 0 385.402 -2.004 1 30 GAEFRN C=CCn1c2c(nc(N)[nH]c2=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1=S ZINC000027106997 212108053 /nfs/dbraw/zinc/10/80/53/212108053.db2.gz JEOJPSUWQLWEMN-RTRHYMQASA-N 0 0 385.402 -2.004 1 30 GAEFRN C=C1[C@H](O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000031156421 518669340 /nfs/dbraw/zinc/66/93/40/518669340.db2.gz AFFNBNJOIDYUQN-VNSKCNHMSA-N 0 0 388.369 -2.231 1 30 GAEFRN C=C1[C@H](O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 ZINC000031156426 518669296 /nfs/dbraw/zinc/66/92/96/518669296.db2.gz AFFNBNJOIDYUQN-VZHLVJLXSA-N 0 0 388.369 -2.231 1 30 GAEFRN C=C[C@H]1[C@@H](CC=O)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000034034965 291089933 /nfs/dbraw/zinc/08/99/33/291089933.db2.gz CSKKDSFETGLMSB-GLJWEBLPSA-N 0 0 388.369 -1.777 1 30 biogenic,in-vitro GAEFRN C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@@H](C[C@](C)([C@H]5OC(=O)C=C5C)[C@@H]23)OC(=O)[C@H](O)[C@@]14O ZINC000034097661 291089928 /nfs/dbraw/zinc/08/99/28/291089928.db2.gz OCLQJJUYAPIFQU-AKMYQPGQSA-N 0 0 394.376 -1.462 1 30 biogenic,in-vitro GAEFRN C=C1[C@H]2[C@H](C[C@@H]1O)C(C(=O)OC)=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000035455092 518668348 /nfs/dbraw/zinc/66/83/48/518668348.db2.gz AFFNBNJOIDYUQN-KVXGQLQQSA-N 0 0 388.369 -2.231 1 30 GAEFRN C=C1[C@@H](O)C[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000035455096 518666867 /nfs/dbraw/zinc/66/68/67/518666867.db2.gz AFFNBNJOIDYUQN-QUQWIGIVSA-N 0 0 388.369 -2.231 1 30 GAEFRN C=C1[C@H]2[C@@H](C[C@@H]1O)C(C(=O)OC)=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000035455098 518668113 /nfs/dbraw/zinc/66/81/13/518668113.db2.gz AFFNBNJOIDYUQN-QIAAZMBZSA-N 0 0 388.369 -2.231 1 30 GAEFRN C=C1[C@@H](O)C[C@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000035455101 518666717 /nfs/dbraw/zinc/66/67/17/518666717.db2.gz AFFNBNJOIDYUQN-AWIABQCKSA-N 0 0 388.369 -2.231 1 30 GAEFRN C=C1[C@H]2[C@@H](C[C@@H]1O)C(=C)C[C@H](O)[C@H]1[C@H](C[NH2+][C@@H](CC(N)=O)C(=O)[O-])C(=O)O[C@H]21 ZINC000040393438 206194030 /nfs/dbraw/zinc/19/40/30/206194030.db2.gz YEGRITYHHMCDPK-DNTBNWOGSA-N 0 0 394.424 -1.064 1 30 GAEFRN [NH2+]=C1N[C@H]2[C@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3C[C@H](O)C(O)(O)[C@]23N1 ZINC000040430294 205065891 /nfs/dbraw/zinc/06/58/91/205065891.db2.gz OWPNZRSEHXXIHR-LJRZAWCWSA-N 0 0 395.354 -5.033 1 30 GAEFRN CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@]35[C@H]4[C@@H](O)C(=O)O[C@@H]5C[C@@H]12 ZINC000042890050 560085724 /nfs/dbraw/zinc/08/57/24/560085724.db2.gz KDVYRSSTPWSAJC-GGUABDNCSA-N 0 0 394.420 -1.068 1 30 biogenic,in-vitro GAEFRN C=C[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048998783 212056716 /nfs/dbraw/zinc/05/67/16/212056716.db2.gz SDTSYSCSVROVIV-PMEHFWSRSA-N 0 0 398.372 -3.125 1 30 GAEFRN C=C[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048998785 212057202 /nfs/dbraw/zinc/05/72/02/212057202.db2.gz SDTSYSCSVROVIV-JMYSWPCSSA-N 0 0 398.372 -3.125 1 30 GAEFRN C=C[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O ZINC000048998787 206208182 /nfs/dbraw/zinc/20/81/82/206208182.db2.gz SDTSYSCSVROVIV-XZBKTGBUSA-N 0 0 398.372 -3.125 1 30 GAEFRN Nc1nc(C#CC2(O)CCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049017970 212056502 /nfs/dbraw/zinc/05/65/02/212056502.db2.gz JEPMZJFYPKIARB-PBWSWVRCSA-N 0 0 375.385 -1.323 1 30 GAEFRN NC(=O)C[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049032851 205124726 /nfs/dbraw/zinc/12/47/26/205124726.db2.gz BQOOXGOWUUFKRN-STQMWFEESA-N 0 0 391.453 -1.030 1 30 GAEFRN COc1cc([C@H]2O[C@@H]2CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059586655 291091619 /nfs/dbraw/zinc/09/16/19/291091619.db2.gz WNRIBPSKHRJWFY-GMJCBLRUSA-N 0 0 388.369 -1.685 1 30 biogenic,in-vitro GAEFRN C=C[C@@H]1C2=C(C(=O)OCC2)[C@H](OC)O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000059589358 291089930 /nfs/dbraw/zinc/08/99/30/291089930.db2.gz MUKQLKZEUVJQEM-WCCBYWBDSA-N 0 0 388.369 -1.823 1 30 biogenic,in-vitro GAEFRN CO[C@@H]1[C@@H]2O[C@]2(CO)[C@@H]2[C@H]1C=CO[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000070454290 291091250 /nfs/dbraw/zinc/09/12/50/291091250.db2.gz CQHVYUDLQLYNAI-YZMXMLELSA-N 0 0 376.358 -2.936 1 30 biogenic,in-vitro GAEFRN C=C1C=C[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]45O ZINC000070457366 291089927 /nfs/dbraw/zinc/08/99/27/291089927.db2.gz XOCAUHIMAORHTN-AIGRQIEHSA-N 0 0 394.420 -1.356 1 30 biogenic,in-vitro GAEFRN CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@H](CO)[C@@H]4[C@@H](O)C(=O)O[C@H](C[C@@H]12)[C@]34C ZINC000073169709 212134912 /nfs/dbraw/zinc/13/49/12/212134912.db2.gz AFJYIZMCHVBLPP-YREBFMARSA-N 0 0 396.436 -1.229 1 30 in-vitro GAEFRN CN(CCN(C)C(=O)CCOS(C)(=O)=O)C(=O)CCOS(C)(=O)=O ZINC000073387530 222271645 /nfs/dbraw/zinc/27/16/45/222271645.db2.gz LLKSYYZEMPKURW-UHFFFAOYSA-N 0 0 388.464 -1.364 1 30 GAEFRN C=C1C[C@@H](O)[C@@H]2C(C(=O)OC)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 ZINC000084654093 206296152 /nfs/dbraw/zinc/29/61/52/206296152.db2.gz LSKCMNWGAHRXNA-LPGRTNKPSA-N 0 0 388.369 -2.231 1 30 GAEFRN CC1=CC(=O)C[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@H]3[C@]14CO[C@]3(C)[C@@H](O)[C@H](O)[C@@H]42 ZINC000085488985 291090412 /nfs/dbraw/zinc/09/04/12/291090412.db2.gz BTMQZYLHKCMAJQ-KYDRXVMTSA-N 0 0 394.420 -1.068 1 30 biogenic,in-vitro GAEFRN C[C@H](O)[C@@H]1OC(=O)[C@H](O)C2=C1[C@H](O)[C@H]1OC(=O)[C@]3(C)[C@@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O ZINC000085509019 291091850 /nfs/dbraw/zinc/09/18/50/291091850.db2.gz RMXUHYZZOOHMHZ-PCYYBOQVSA-N 0 0 382.365 -1.979 1 30 biogenic,in-vitro GAEFRN [NH2+]=C1N[C@@H]2[C@@H](COC(=O)[N-]S(=O)(=O)[O-])NC(=[NH2+])N3CCC(O)(O)[C@@]23N1 ZINC000085847722 291092594 /nfs/dbraw/zinc/09/25/94/291092594.db2.gz JKKCSFJSULZNDN-FJNYAOGASA-N 0 0 379.355 -3.795 1 30 endogenous,in-man GAEFRN CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@@H](O)[C@@H]5[C@]3(CO[C@@]54C)[C@H](O)C[C@@H]12 ZINC000095099055 291090411 /nfs/dbraw/zinc/09/04/11/291090411.db2.gz YBVSXIRROIXGQK-ZMVSGXBYSA-N 0 0 394.420 -1.068 1 30 biogenic,in-vitro GAEFRN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1C#Cc1ccccn1 ZINC000095586501 206217622 /nfs/dbraw/zinc/21/76/22/206217622.db2.gz SHBXQMLOSMJXBZ-XYFZXANASA-N 0 0 375.337 -2.696 1 30 GAEFRN 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