smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@H](Sc1nc(-c2ccccc2)c(C)c(=O)[n-]1)C(=O)[O-] ZINC001588759328 984110907 /nfs/dbraw/zinc/11/09/07/984110907.db2.gz RSMXSBNTLKMYPJ-LBPRGKRZSA-N -2 1 316.382 3.279 20 30 DGEDML C=CCCC[C@@H](NC(=O)c1cc2ccccc2cc1[O-])C(=O)[O-] ZINC001588792378 984208493 /nfs/dbraw/zinc/20/84/93/984208493.db2.gz FKYLZDUVMHJMIO-OAHLLOKOSA-N -2 1 313.353 3.085 20 30 DGEDML O=C([O-])c1cccc(/C=C2/Oc3cc([O-])ccc3C2=O)c1Cl ZINC000588558313 1082632875 /nfs/dbraw/zinc/63/28/75/1082632875.db2.gz FNGCDTIMWSTLJU-AWNIVKPZSA-N -2 1 316.696 3.360 20 30 DGEDML Cc1cc([O-])cc2c1C(=O)/C(=C/c1cc(F)c([O-])c(F)c1)O2 ZINC000749891540 575685181 /nfs/dbraw/zinc/68/51/81/575685181.db2.gz MOXXGZIVZBTTKZ-ACAGNQJTSA-N -2 1 304.248 3.301 20 30 DGEDML Cc1c(C(=O)[O-])oc2c1C(=O)/C(=C\c1ccc([O-])c(F)c1)CC2 ZINC000755587705 621579098 /nfs/dbraw/zinc/57/90/98/621579098.db2.gz XCOPDCLBQZHFLH-POHAHGRESA-N -2 1 316.284 3.343 20 30 DGEDML C=CC(C=C)Oc1cc([O-])cc2oc3c(O)cccc3c(=O)c12 ZINC001234743084 1098658553 /nfs/dbraw/zinc/65/85/53/1098658553.db2.gz YBIADANFLKZMTN-UHFFFAOYSA-N -2 1 310.305 3.477 20 30 DGEDML O=C([O-])c1ccc2[nH]cc(CN=Nc3ccccc3C(=O)[O-])c2c1 ZINC000740190721 574928053 /nfs/dbraw/zinc/92/80/53/574928053.db2.gz POOPVFQUGZNCOX-UHFFFAOYSA-N -2 1 323.308 3.010 20 30 DGEDML C[C@@H](Oc1cccc(/C=C2/Cc3cc([O-])ccc3C2=O)c1)C(=O)[O-] ZINC000588535214 1082573267 /nfs/dbraw/zinc/57/32/67/1082573267.db2.gz VYBKJTYKWSKGQD-DKTFCQPKSA-N -2 1 324.332 3.067 20 30 DGEDML N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc([S-])cc1 ZINC001196680016 1101357003 /nfs/dbraw/zinc/35/70/03/1101357003.db2.gz SYSYAILYUQAFHX-UHFFFAOYSA-N -2 1 324.814 3.301 20 30 DGEDML N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cc1[S-] ZINC001258278981 1106707759 /nfs/dbraw/zinc/70/77/59/1106707759.db2.gz QXSFCUUDIVVQQD-UHFFFAOYSA-N -2 1 324.814 3.301 20 30 DGEDML Cc1cc([O-])cc2c1C(=O)/C(=C\c1cc(C(=O)[O-])cs1)O2 ZINC000782199812 624219589 /nfs/dbraw/zinc/21/95/89/624219589.db2.gz ISWHBXCPAJGSIR-LFYBBSHMSA-N -2 1 302.307 3.077 20 30 DGEDML Cc1cc(C)c(C(=O)[O-])cc1/C=C\C(=O)c1cc(O)ccc1[O-] ZINC000794941142 661115169 /nfs/dbraw/zinc/11/51/69/661115169.db2.gz JCQWVTPWBRKYTE-HYXAFXHYSA-N -2 1 312.321 3.309 20 30 DGEDML N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2[S-])c1 ZINC001190971850 1100375080 /nfs/dbraw/zinc/37/50/80/1100375080.db2.gz ZQZFQFJQQUGAPI-UHFFFAOYSA-N -2 1 324.814 3.301 20 30 DGEDML N#Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1[S-] ZINC001196675410 1101365672 /nfs/dbraw/zinc/36/56/72/1101365672.db2.gz HAXVXUZRWCWHPZ-UHFFFAOYSA-N -2 1 324.814 3.301 20 30 DGEDML CCN(Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-])[C@@H](C)C#N ZINC000853577010 620711946 /nfs/dbraw/zinc/71/19/46/620711946.db2.gz AGIZYMCGBPMQLH-ZDUSSCGKSA-N -2 1 324.380 3.063 20 30 DGEDML O=C([O-])c1c(F)ccc(-c2ccc3c(c2)CC/C3=N/[O-])c1F ZINC001205108615 1091104812 /nfs/dbraw/zinc/10/48/12/1091104812.db2.gz WIVWCJMDLNHBMH-UYRXBGFRSA-N -2 1 303.264 3.455 20 30 DGEDML O=C([O-])COc1cccc(/C=C2\CCc3cc([O-])ccc3C2=O)c1 ZINC000733206552 574608353 /nfs/dbraw/zinc/60/83/53/574608353.db2.gz NOABWKOKRNSDFJ-RIYZIHGNSA-N -2 1 324.332 3.068 20 30 DGEDML CCC[C@H](C#Cc1ccccc1)OCCCC[P@](=O)([O-])O ZINC001225018986 1096336280 /nfs/dbraw/zinc/33/62/80/1096336280.db2.gz NPFYMTVXCPHXLL-MRXNPFEDSA-N -2 1 310.330 3.181 20 30 DGEDML N#Cc1ccc(NC(=O)c2cc(Cl)c(F)cc2[O-])c([O-])c1 ZINC001196466902 1101310478 /nfs/dbraw/zinc/31/04/78/1101310478.db2.gz NLQNTTFYFJMDID-UHFFFAOYSA-N -2 1 306.680 3.014 20 30 DGEDML O=C([O-])CCOc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1 ZINC000915654037 620592808 /nfs/dbraw/zinc/59/28/08/620592808.db2.gz QWUNVCKETMGYBZ-KMKOMSMNSA-N -2 1 312.321 3.142 20 30 DGEDML O=C([O-])Cc1ccc(C(=O)/C=C/c2ccc([O-])c(F)c2)cc1 ZINC000755587539 621578918 /nfs/dbraw/zinc/57/89/18/621578918.db2.gz UWYMSXTZQNUADY-XVNBXDOJSA-N -2 1 300.285 3.055 20 30 DGEDML C[C@@H](Oc1ccc(/C=C2/Cc3cc([O-])ccc3C2=O)cc1)C(=O)[O-] ZINC000794714544 661101034 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CCC[C@@H](C#Cc1ccccc1)OCCCC[P@](=O)([O-])O ZINC001225018985 1096336636 /nfs/dbraw/zinc/33/66/36/1096336636.db2.gz NPFYMTVXCPHXLL-INIZCTEOSA-N -2 1 310.330 3.181 20 30 DGEDML O=C([O-])c1ccc(-c2ccc3c(c2)CC/C3=N/[O-])c(F)c1F ZINC001243514914 1102769287 /nfs/dbraw/zinc/76/92/87/1102769287.db2.gz PDCSXMRNEXVVMP-UYRXBGFRSA-N -2 1 303.264 3.455 20 30 DGEDML O=C([O-])c1ccc(/C=C2\Oc3cc([O-])ccc3C2=O)c(Cl)c1 ZINC000783701480 624385443 /nfs/dbraw/zinc/38/54/43/624385443.db2.gz JLIWQUMOINYJJC-NSIKDUERSA-N -2 1 316.696 3.360 20 30 DGEDML O=C([O-])[C@H]1C/C(=C\c2ccc([O-])c(F)c2)C(=O)c2ccccc21 ZINC000806559436 626721197 /nfs/dbraw/zinc/72/11/97/626721197.db2.gz AYMCMOOPDMQOHR-OIOXUXFSSA-N -2 1 312.296 3.370 20 30 DGEDML C=CCC1(S(=O)(=O)Nc2c(O)ccc3ccccc32)CC1 ZINC001190806782 1100341127 /nfs/dbraw/zinc/34/11/27/1100341127.db2.gz RTVGNZXHQKWRDG-UHFFFAOYSA-N -2 1 303.383 3.396 20 30 DGEDML CCOc1ccc(C(=O)[O-])cc1-c1ccc(/C=N/[O-])c(F)c1 ZINC001244419389 1103426713 /nfs/dbraw/zinc/42/67/13/1103426713.db2.gz ABVDRKXBTGNJCC-GIJQJNRQSA-N -2 1 303.289 3.398 20 30 DGEDML O=C([O-])[C@@H]1C/C(=C\c2ccc([O-])c(F)c2)C(=O)c2ccccc21 ZINC000806559432 626721341 /nfs/dbraw/zinc/72/13/41/626721341.db2.gz AYMCMOOPDMQOHR-DPQIITEBSA-N -2 1 312.296 3.370 20 30 DGEDML O=C(/C=C/c1ccc([O-])c(F)c1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000121364656 628972034 /nfs/dbraw/zinc/97/20/34/628972034.db2.gz YVSFZARDAWGIDT-DAFODLJHSA-N -2 1 303.245 3.041 20 30 DGEDML Cc1cc(C)c(C(=O)[O-])cc1/C=C1/Oc2cc([O-])ccc2C1=O ZINC000794939314 661115053 /nfs/dbraw/zinc/11/50/53/661115053.db2.gz QZMSWHZTHSGCBN-FRKPEAEDSA-N -2 1 310.305 3.323 20 30 DGEDML N#Cc1ccc(S(=O)(=O)[N-]c2ccc([S-])cc2)c(Cl)c1 ZINC001259112484 1178082822 /nfs/dbraw/zinc/08/28/22/1178082822.db2.gz NGHXMUNSMIUCRT-UHFFFAOYSA-N -2 1 324.814 3.301 20 30 DGEDML CCCCCCCCS(=O)(=O)[N-]c1ccc(C#N)cc1[O-] ZINC001188017758 1099666688 /nfs/dbraw/zinc/66/66/88/1099666688.db2.gz DZBFGCFUZBFSPU-UHFFFAOYSA-N -2 1 310.419 3.366 20 30 DGEDML CCN(Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-])[C@H](C)C#N ZINC000853577009 620711974 /nfs/dbraw/zinc/71/19/74/620711974.db2.gz AGIZYMCGBPMQLH-CYBMUJFWSA-N -2 1 324.380 3.063 20 30 DGEDML O=C([O-])c1cc(/C=C2\CCc3cc([O-])ccc3C2=O)ccc1O ZINC000779357890 623762637 /nfs/dbraw/zinc/76/26/37/623762637.db2.gz CMPKQYXIGNDXAM-KPKJPENVSA-N -2 1 310.305 3.009 20 30 DGEDML C[C@H](Oc1ccc(/C=C2\Cc3cc([O-])ccc3C2=O)cc1)C(=O)[O-] ZINC000794714540 661101292 /nfs/dbraw/zinc/10/12/92/661101292.db2.gz RFARHXDKNTVYOG-KYJZABPNSA-N -2 1 324.332 3.067 20 30 DGEDML CCCCCCCCS(=O)(=O)[N-]c1c([O-])cccc1C#N ZINC001188017915 1099667133 /nfs/dbraw/zinc/66/71/33/1099667133.db2.gz KKOAAXOENVUDJD-UHFFFAOYSA-N -2 1 310.419 3.366 20 30 DGEDML Cc1ccc(S(=O)(=O)[N-]c2cc(O)cc(Cl)c2)cc1C#N ZINC001201319859 1102554353 /nfs/dbraw/zinc/55/43/53/1102554353.db2.gz LCDMQEVJXSPYMY-UHFFFAOYSA-N -2 1 322.773 3.027 20 30 DGEDML C[C@H](Oc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1)C(=O)[O-] ZINC000794690160 602105262 /nfs/dbraw/zinc/10/52/62/602105262.db2.gz HAKKTMIWFDKXPY-MCWZUMHDSA-N -2 1 312.321 3.140 20 30 DGEDML C=CCOc1ccccc1[C@@H](C)OCCCC[P@](=O)([O-])O ZINC001225019452 1096336813 /nfs/dbraw/zinc/33/68/13/1096336813.db2.gz WLJMKWGBXNZSHJ-CYBMUJFWSA-N -2 1 314.318 3.287 20 30 DGEDML C[C@@H](Oc1cccc(/C=C\C(=O)c2ccc([O-])cc2)c1)C(=O)[O-] ZINC000746683370 575470292 /nfs/dbraw/zinc/47/02/92/575470292.db2.gz KBCPRKSUZXSGPV-DUWGPSABSA-N -2 1 312.321 3.140 20 30 DGEDML CC(=NNc1cccc(C(=O)[O-])c1)c1cc(F)cc(F)c1[O-] ZINC000757451339 621712204 /nfs/dbraw/zinc/71/22/04/621712204.db2.gz NEFDCWIQMPINPD-UHFFFAOYSA-N -2 1 306.268 3.205 20 30 DGEDML Cc1ccc([O-])c(C(=O)/C=C\c2ccc(OCC(=O)[O-])cc2)c1 ZINC000757474658 621715321 /nfs/dbraw/zinc/71/53/21/621715321.db2.gz CWSCUYQTIRDZCY-UITAMQMPSA-N -2 1 312.321 3.060 20 30 DGEDML COc1ccc([O-])c(C(=O)/C=C\c2cc(C(=O)[O-])cs2)c1 ZINC000782208316 624220798 /nfs/dbraw/zinc/22/07/98/624220798.db2.gz WMVOLLORJNJJRT-HYXAFXHYSA-N -2 1 304.323 3.057 20 30 DGEDML O=C([O-])c1ccc(/C=C2/Oc3cc([O-])ccc3C2=O)c(Cl)c1 ZINC000783701478 624384863 /nfs/dbraw/zinc/38/48/63/624384863.db2.gz JLIWQUMOINYJJC-MKMNVTDBSA-N -2 1 316.696 3.360 20 30 DGEDML O=C([O-])CCOc1cccc(/C=C2/Cc3cc([O-])ccc3C2=O)c1 ZINC000588535054 1082573954 /nfs/dbraw/zinc/57/39/54/1082573954.db2.gz FEHUVTJNRPFURI-ZSOIEALJSA-N -2 1 324.332 3.068 20 30 DGEDML C=C(C)c1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC001260227585 1107259942 /nfs/dbraw/zinc/25/99/42/1107259942.db2.gz DSQZVCUALJEOIP-UHFFFAOYSA-N -2 1 317.366 3.219 20 30 DGEDML N#Cc1cc([O-])cc(C(=O)Nc2cc(F)cc(Cl)c2[O-])c1 ZINC000589205326 400276771 /nfs/dbraw/zinc/27/67/71/400276771.db2.gz SDZUFQIHCKGMTJ-UHFFFAOYSA-N -2 1 306.680 3.014 20 30 DGEDML CCCCCCCCCS(=O)(=O)[N-]c1nc(C(F)F)n[nH]1 ZINC000903149720 619729040 /nfs/dbraw/zinc/72/90/40/619729040.db2.gz DFKYUTBLGJBXAJ-UHFFFAOYSA-N -2 1 324.397 3.235 20 30 DGEDML C[C@H](Oc1cccc(/C=C2/Cc3cc([O-])ccc3C2=O)c1)C(=O)[O-] ZINC000588535216 1082572822 /nfs/dbraw/zinc/57/28/22/1082572822.db2.gz VYBKJTYKWSKGQD-ODYDIQAQSA-N -2 1 324.332 3.067 20 30 DGEDML Cc1ccc([O-])c(C(=O)/C=C\c2cccc(OCC(=O)[O-])c2)c1 ZINC000757467777 621714403 /nfs/dbraw/zinc/71/44/03/621714403.db2.gz LETXETNJOHGAEG-VURMDHGXSA-N -2 1 312.321 3.060 20 30 DGEDML N#Cc1cc([O-])cc(C(=O)Nc2cc(Cl)c([O-])cc2F)c1 ZINC000805260202 622112411 /nfs/dbraw/zinc/11/24/11/622112411.db2.gz OMJOCUSVKKQCTF-UHFFFAOYSA-N -2 1 306.680 3.014 20 30 DGEDML Cc1cc(C)c(C(=O)[O-])cc1/C=C/C(=O)c1cc(O)ccc1[O-] ZINC000794941141 661115095 /nfs/dbraw/zinc/11/50/95/661115095.db2.gz JCQWVTPWBRKYTE-HWKANZROSA-N -2 1 312.321 3.309 20 30 DGEDML O=C([O-])Cc1ccc(C(=O)/C=C\c2ccc([O-])c(F)c2)cc1 ZINC000755587538 621578883 /nfs/dbraw/zinc/57/88/83/621578883.db2.gz UWYMSXTZQNUADY-CLTKARDFSA-N -2 1 300.285 3.055 20 30 DGEDML O=C([O-])CCOc1ccc(/C=C2/Cc3cc([O-])ccc3C2=O)cc1 ZINC000187225489 660973211 /nfs/dbraw/zinc/97/32/11/660973211.db2.gz KPYQOIULMJZUIV-ZROIWOOFSA-N -2 1 324.332 3.068 20 30 DGEDML O=C(/C=C\c1ccc([O-])c(F)c1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000759092299 621824733 /nfs/dbraw/zinc/82/47/33/621824733.db2.gz XNQIGSCHIBMGJT-RJRFIUFISA-N -2 1 303.245 3.041 20 30 DGEDML O=C([O-])c1ccc(/C=C\C(=O)c2cc(O)ccc2[O-])c(Cl)c1 ZINC000783710205 624386131 /nfs/dbraw/zinc/38/61/31/624386131.db2.gz CFXSQXPBKZJVER-HYXAFXHYSA-N -2 1 318.712 3.346 20 30 DGEDML N#CC1CC(Oc2cc3c(=O)c4c(O)cccc4oc3cc2[O-])C1 ZINC001227311134 1096915047 /nfs/dbraw/zinc/91/50/47/1096915047.db2.gz YKPSHOMMQQCHLL-UHFFFAOYSA-N -2 1 323.304 3.038 20 30 DGEDML O=C([O-])COc1ccc(/C=C2\CCc3cc([O-])ccc3C2=O)cc1 ZINC000726427119 576022695 /nfs/dbraw/zinc/02/26/95/576022695.db2.gz DOUMAMSVOCBSDU-NTEUORMPSA-N -2 1 324.332 3.068 20 30 DGEDML C[C@@H](Oc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1)C(=O)[O-] ZINC000794690153 602105102 /nfs/dbraw/zinc/10/51/02/602105102.db2.gz HAKKTMIWFDKXPY-CSXHZRMWSA-N -2 1 312.321 3.140 20 30 DGEDML COc1ccc([O-])c(C(=O)/C=C/c2cc(C(=O)[O-])cs2)c1 ZINC000782208315 624220813 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