smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)c2ccccc2C#N)n1 ZINC000005438501 291320646 /nfs/dbraw/zinc/32/06/46/291320646.db2.gz RIGQHIIQZJMQRF-ILRDRHFLSA-N 0 0 443.529 1.571 40 30 biogenic,in-vitro IDEBRN C#CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1 ZINC000013086422 518272704 /nfs/dbraw/zinc/27/27/04/518272704.db2.gz MCBDQWUZURGBSE-UHFFFAOYSA-N 0 0 425.938 1.327 40 30 IDEBRN C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1 ZINC000033939863 518848146 /nfs/dbraw/zinc/84/81/46/518848146.db2.gz ZVJNDYNNGZZHDZ-JFHULYJISA-N 0 0 435.524 1.698 40 30 IDEBRN NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 ZINC000031829829 527125099 /nfs/dbraw/zinc/12/50/99/527125099.db2.gz RSGQPVTWCUZOBU-UHFFFAOYSA-N 0 0 435.465 1.896 40 30 IDEBRN O=S(=O)(N=C1NCN(Cc2ccc3c(c2)OCO3)CN1)c1cccc2nsnc21 ZINC000040387453 527205894 /nfs/dbraw/zinc/20/58/94/527205894.db2.gz VCVNSZPSOKAGGD-UHFFFAOYSA-N 0 0 432.487 1.075 40 30 IDEBRN C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC ZINC000408548337 555803118 /nfs/dbraw/zinc/80/31/18/555803118.db2.gz GNKFPMVTOZVNTL-MDWZMJQESA-N 0 0 437.246 1.926 40 30 IDEBRN CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C ZINC000004095996 555961921 /nfs/dbraw/zinc/96/19/21/555961921.db2.gz FZXHDWWEDNRATG-JUDMOCROSA-N 0 0 434.529 1.281 40 30 in-vitro IDEBRN CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1 ZINC000037246087 556370959 /nfs/dbraw/zinc/37/09/59/556370959.db2.gz HMEOJLHSNFGTKQ-AIUMHDJVSA-N 0 0 425.427 1.490 40 30 IDEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000032634446 556542886 /nfs/dbraw/zinc/54/28/86/556542886.db2.gz JGTIZASVYKTXEO-LFCDXNAJSA-N 0 0 443.522 1.952 40 30 IDEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000032634170 556543001 /nfs/dbraw/zinc/54/30/01/556543001.db2.gz YGUSMUAPGVFVDM-QURIBOAPSA-N 0 0 443.522 1.952 40 30 IDEBRN C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1 ZINC000169354980 556689166 /nfs/dbraw/zinc/68/91/66/556689166.db2.gz BPBLWAOACBTLHZ-JELMPRBYSA-N 0 0 427.545 1.831 40 30 IDEBRN CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCS ZINC000096503492 556821833 /nfs/dbraw/zinc/82/18/33/556821833.db2.gz LPOFWHQVCATSPH-UHFFFAOYSA-N 0 0 426.572 1.748 40 30 IDEBRN NS(=O)(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)cc1 ZINC000408783345 556855249 /nfs/dbraw/zinc/85/52/49/556855249.db2.gz NYJUNZCTHFRZCW-WSDLNYQXSA-N 0 0 426.454 1.933 40 30 IDEBRN O=C(COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O)N1CCOCC1 ZINC000409352313 557079606 /nfs/dbraw/zinc/07/96/06/557079606.db2.gz YDGXMNKWNCUVNO-UHFFFAOYSA-N 0 0 442.859 1.875 40 30 IDEBRN COC(=O)COc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000409358506 557085396 /nfs/dbraw/zinc/08/53/96/557085396.db2.gz KXZDOQFKUMKCPT-UHFFFAOYSA-N 0 0 428.357 1.453 40 30 IDEBRN CC(C)OC(=O)[C@@]1(C#N)[C@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1 ZINC000006190582 557147777 /nfs/dbraw/zinc/14/77/77/557147777.db2.gz AWGRGEXWNNGUTK-JJDSTIRJSA-N 0 0 428.876 1.362 40 30 IDEBRN COCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306669 557196077 /nfs/dbraw/zinc/19/60/77/557196077.db2.gz AVEUUCBMKLLHEF-VXLYETTFSA-N 0 0 435.282 1.289 40 30 IDEBRN N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1 ZINC000585293399 557231912 /nfs/dbraw/zinc/23/19/12/557231912.db2.gz GSILASSVHBKDLR-HNNXBMFYSA-N 0 0 427.534 1.962 40 30 IDEBRN N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)N4CCNC(=O)C4)cs3)n2)C1 ZINC000585293962 557233883 /nfs/dbraw/zinc/23/38/83/557233883.db2.gz FEIHSHYZOAINDD-AWEZNQCLSA-N 0 0 425.518 1.557 40 30 IDEBRN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000101310200 557288344 /nfs/dbraw/zinc/28/83/44/557288344.db2.gz LFWNPCGDURULSC-JYVMPSJGSA-N 0 0 434.923 1.605 40 30 IDEBRN N#CC(=C(NNC(N)=S)C(=NNC(N)=S)[C@H](C#N)c1ccccc1)c1ccccc1 ZINC000104286070 557323939 /nfs/dbraw/zinc/32/39/39/557323939.db2.gz YHSIOISZLFPZGH-IQZNBMOMSA-N 0 0 434.554 1.980 40 30 IDEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(O)cc2)c(S(=O)(=O)N2CCN(CCO)CC2)c1 ZINC000059523034 557827265 /nfs/dbraw/zinc/82/72/65/557827265.db2.gz GGMVPYQFLWSCNH-XSFVSMFZSA-N 0 0 449.489 1.045 40 30 IDEBRN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NO ZINC000003775648 557850232 /nfs/dbraw/zinc/85/02/32/557850232.db2.gz FAGYGQYGBIUTAJ-SZMVWBNQSA-N 0 0 448.520 1.329 40 30 in-vitro IDEBRN C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1 ZINC000229758556 560036250 /nfs/dbraw/zinc/03/62/50/560036250.db2.gz CDZUQIFWCXAIFB-KMONWVKVSA-N 0 0 442.420 1.831 40 30 biogenic,in-vitro IDEBRN COc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CCC3)cc1 ZINC000005956374 568739392 /nfs/dbraw/zinc/73/93/92/568739392.db2.gz ALSHYYMPYTWOHG-YNWKUBOOSA-N 0 0 444.509 1.226 40 30 IDEBRN O=C(NCCS(=O)(=O)N1CCCC1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1 ZINC000019399849 568854083 /nfs/dbraw/zinc/85/40/83/568854083.db2.gz CGSYEOWSUIAYKD-UHFFFAOYSA-N 0 0 449.536 1.823 40 30 IDEBRN CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@@H]12 ZINC000409297305 569287482 /nfs/dbraw/zinc/28/74/82/569287482.db2.gz KFCOYWGSDHHKDH-ASKKUZCQSA-N 0 0 430.800 1.477 40 30 IDEBRN CCn1c(=O)/c(=C\C=C2\N(C)c3cc(C(=O)OC)ccc3N2CC)sc1=C(C#N)C#N ZINC000013370494 569314331 /nfs/dbraw/zinc/31/43/31/569314331.db2.gz KAGRMXPNCUVTQA-LRPCQRGVSA-N 0 0 435.509 1.512 40 30 IDEBRN CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO ZINC000072321315 291321951 /nfs/dbraw/zinc/32/19/51/291321951.db2.gz VIRFEGXLQZGBJU-DENIHFKCSA-N 0 0 436.468 1.160 40 30 biogenic,in-vitro IDEBRN CC(C)OC(=O)[C@@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21 ZINC000006190575 193889410 /nfs/dbraw/zinc/88/94/10/193889410.db2.gz AWGRGEXWNNGUTK-NWZZKEMCSA-N 0 0 428.876 1.362 40 30 IDEBRN CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000032634447 518823734 /nfs/dbraw/zinc/82/37/34/518823734.db2.gz JGTIZASVYKTXEO-QURIBOAPSA-N 0 0 443.522 1.952 40 30 IDEBRN CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)ON1C(=O)CCC1=O ZINC000072399497 519244301 /nfs/dbraw/zinc/24/43/01/519244301.db2.gz SOBQOJZFQOOYKN-CJNGLKHVSA-N 0 0 427.498 1.674 40 30 in-vitro IDEBRN C=C[C@@]1(C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO ZINC000035271787 519297778 /nfs/dbraw/zinc/29/77/78/519297778.db2.gz AVJUQDMJJVFSTK-QNJJJZNKSA-N 0 0 436.501 1.875 40 30 biogenic,in-vitro IDEBRN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)ON1C(=O)CCC1=O ZINC000072399496 519389807 /nfs/dbraw/zinc/38/98/07/519389807.db2.gz SOBQOJZFQOOYKN-BBRMVZONSA-N 0 0 427.498 1.674 40 30 in-vitro IDEBRN CC(=O)O[C@H]1C(=O)C2=C(C(=O)[C@]13C[C@@H]3C)[C@H](O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)CC[C@]21C ZINC000068601872 519757950 /nfs/dbraw/zinc/75/79/50/519757950.db2.gz FYXQEJOBAKCJST-IKWYWTGGSA-N 0 0 446.496 1.711 40 30 IDEBRN CC(C)OC[C@H](O)Cn1c(N=NC=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000013382186 519774448 /nfs/dbraw/zinc/77/44/48/519774448.db2.gz XUOAWTHXVZNDPI-FZURDNOHSA-N 0 0 426.477 1.320 40 30 IDEBRN CCOc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1 ZINC000013149414 521183387 /nfs/dbraw/zinc/18/33/87/521183387.db2.gz KKHIBYJRFPWCEZ-LAGVDGIJSA-N 0 0 444.509 1.630 40 30 IDEBRN CN1C(=O)N(C)[C@@]2(O)C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3[C@]12O ZINC000013302289 523716061 /nfs/dbraw/zinc/71/60/61/523716061.db2.gz FBLGRDBPYWFAER-IBYQEIPVSA-N 0 0 428.361 1.164 40 30 IDEBRN CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000072343167 523926988 /nfs/dbraw/zinc/92/69/88/523926988.db2.gz QKYFPMDHJRMOQB-FGZHOGPDSA-N 0 0 435.505 1.502 40 30 IDEBRN C[C@H]1O[C@H]2OC(=O)[C@]3(C)C[C@H]4[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=CC(=O)[C@]4(C)[C@@H](C1=O)[C@H]23 ZINC000035457837 525057949 /nfs/dbraw/zinc/05/79/49/525057949.db2.gz PCBBMDQLBUYDDZ-YZQFBVIMSA-N 0 0 442.464 1.662 40 30 biogenic,in-vitro IDEBRN C[C@@H]1O[C@H]2OC(=O)[C@]3(C)C[C@H]4[C@]5(CO5)C5=CC(=O)OC(C)(C)C5=CC(=O)[C@]4(C)[C@H](C1=O)[C@H]23 ZINC000035457833 525605202 /nfs/dbraw/zinc/60/52/02/525605202.db2.gz PCBBMDQLBUYDDZ-PTZKRJKTSA-N 0 0 442.464 1.662 40 30 biogenic,in-vitro IDEBRN Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000085998715 525621183 /nfs/dbraw/zinc/62/11/83/525621183.db2.gz FOQGPMGPNUYCOK-HDICACEKSA-N 0 0 430.500 1.136 40 30 IDEBRN S=C(NC[C@H]1CCCO1)N/N=C/c1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)cc1 ZINC000020932840 526384653 /nfs/dbraw/zinc/38/46/53/526384653.db2.gz YJKRMIVPFOFVHS-GUPQGCQMSA-N 0 0 448.618 1.641 40 30 IDEBRN C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC ZINC000408548050 555802779 /nfs/dbraw/zinc/80/27/79/555802779.db2.gz CKNVDRGNRXZSGL-NTUHNPAUSA-N 0 0 437.246 1.926 40 30 IDEBRN CN(C)c1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1 ZINC000004823666 556013415 /nfs/dbraw/zinc/01/34/15/556013415.db2.gz NKFFNKHCDRUIAF-RZFLPCETSA-N 0 0 443.518 1.854 40 30 IDEBRN CC1(C)O[C@H]2O[C@@H](CCOC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OS(C)(=O)=O)[C@H]2O1 ZINC000004896266 556018314 /nfs/dbraw/zinc/01/83/14/556018314.db2.gz QHHBIUPRNKWTIR-DSJMHWKBSA-N 0 0 431.419 1.363 40 30 IDEBRN CC(C)=NOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C ZINC000005957530 556070749 /nfs/dbraw/zinc/07/07/49/556070749.db2.gz QMWFXUAADKAEDG-WBVHZDCISA-N 0 0 448.520 1.682 40 30 IDEBRN N#CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C[C@@H]1CCCO1 ZINC000006552249 556094168 /nfs/dbraw/zinc/09/41/68/556094168.db2.gz XYAPNJRFFCOTRC-INIZCTEOSA-N 0 0 449.558 1.761 40 30 IDEBRN COc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OC)c1 ZINC000408720946 556148060 /nfs/dbraw/zinc/14/80/60/556148060.db2.gz HITHQQKAZHSYHS-KGENOOAVSA-N 0 0 429.481 1.008 40 30 IDEBRN CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000031475074 556523927 /nfs/dbraw/zinc/52/39/27/556523927.db2.gz VCQRVYCLJARKLE-XQOWHXTBSA-N 0 0 448.512 1.072 40 30 IDEBRN CN1CCN(c2ccc([N+](=O)[O-])cc2CN=Nc2ncc(F)c(N3CCOCC3)n2)CC1 ZINC000032109585 556530032 /nfs/dbraw/zinc/53/00/32/556530032.db2.gz WURYQMAGYSUGNE-QRVIBDJDSA-N 0 0 444.471 1.558 40 30 IDEBRN O=[N+]([O-])c1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1N1CCOCC1 ZINC000032170378 556537235 /nfs/dbraw/zinc/53/72/35/556537235.db2.gz UKNYWOFIAGLUTJ-UUYOSTAYSA-N 0 0 431.428 1.643 40 30 IDEBRN CCOC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)N(CC(=O)OC)C1=C2C(=O)CCC1 ZINC000006545797 556838465 /nfs/dbraw/zinc/83/84/65/556838465.db2.gz KMXLAKTWSJZDCB-JOCHJYFZSA-N 0 0 426.425 1.073 40 30 IDEBRN C=CCN1C(=O)/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)NC1=S ZINC000408934822 556895475 /nfs/dbraw/zinc/89/54/75/556895475.db2.gz DEPCWMOGCGBKEF-FLIBITNWSA-N 0 0 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