smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNS(=O)(=O)NCC(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000407994631 545665659 /nfs/dbraw/zinc/66/56/59/545665659.db2.gz DLVBFWNKUFLRTK-ZJUUUORDSA-N 1 1 308.404 -2.046 10 0 DAAEMO CO[C@H]1C[C@@H](C(=O)N2CC[C@H](NS(C)(=O)=O)C2)[N@@H+](C)C1 ZINC000408039232 545670707 /nfs/dbraw/zinc/67/07/07/545670707.db2.gz VEXIYEOWWKAACY-DCAQKATOSA-N 1 1 305.400 -1.144 10 0 DAAEMO C[C@H](NC(=O)[C@H](C)N1CC[NH+](C)CC1)C(=O)N1CCOCC1 ZINC000408039961 545671466 /nfs/dbraw/zinc/67/14/66/545671466.db2.gz AZZIUZOEXQAWSI-STQMWFEESA-N 1 1 312.414 -1.014 10 0 DAAEMO CN(C)S(=O)(=O)N1CCN(C(=O)[C@H]2COCC[NH2+]2)CC1 ZINC000088370688 545738362 /nfs/dbraw/zinc/73/83/62/545738362.db2.gz UFKCDXXUCQHOEV-SNVBAGLBSA-N 1 1 306.388 -2.075 10 0 DAAEMO CCN(CC)C(=O)CN1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1 ZINC000237029170 372855564 /nfs/dbraw/zinc/85/55/64/372855564.db2.gz CGKCLMNUYYGAGD-ZDUSSCGKSA-N 1 1 312.414 -1.013 10 0 DAAEMO O=C(CCO)N1CC[C@@H](c2nnc3n2CC[N@H+](CCO)CC3)C1 ZINC000257193354 372858936 /nfs/dbraw/zinc/85/89/36/372858936.db2.gz YCTSBKOCZYIYOV-GFCCVEGCSA-N 1 1 323.397 -1.173 10 0 DAAEMO Cc1ncc(I)c(=O)n1C[C@H]([NH3+])C(N)=O ZINC000127849537 372859152 /nfs/dbraw/zinc/85/91/52/372859152.db2.gz FFFCYKCAGIXXSI-LURJTMIESA-N 1 1 322.106 -1.031 10 0 DAAEMO O=C(NCCS(=O)(=O)N1CCSCC1)[C@H]1COCC[NH2+]1 ZINC000262618675 373131736 /nfs/dbraw/zinc/13/17/36/373131736.db2.gz HMCODSPIQYSUJS-SNVBAGLBSA-N 1 1 323.440 -1.530 10 0 DAAEMO O=C(NCCS(=O)(=O)NCC1CCC1)[C@@H]1COCC[NH2+]1 ZINC000262636985 373131805 /nfs/dbraw/zinc/13/18/05/373131805.db2.gz NEEYKJHZVRTBHA-NSHDSACASA-N 1 1 305.400 -1.190 10 0 DAAEMO C[C@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@H]1[NH+]1CCOCC1 ZINC000179524158 373301931 /nfs/dbraw/zinc/30/19/31/373301931.db2.gz IALHLDFQQSHUKR-NWDGAFQWSA-N 1 1 309.370 -1.239 10 0 DAAEMO C[N@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000152634328 373429657 /nfs/dbraw/zinc/42/96/57/373429657.db2.gz FQEAJINQYLLEDW-NEPJUHHUSA-N 1 1 308.382 -1.113 10 0 DAAEMO C[C@@H](O)C[NH+]1CCN(C(=O)N[C@H]2CCC(=O)N(C)C2=O)CC1 ZINC000333378890 269710679 /nfs/dbraw/zinc/71/06/79/269710679.db2.gz KEYKGCUSFDCWPQ-MNOVXSKESA-N 1 1 312.370 -1.158 10 0 DAAEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CN2CCCS2(=O)=O)C[C@@H]1C ZINC000408110573 409370015 /nfs/dbraw/zinc/37/00/15/409370015.db2.gz RWLYILQREXJBFS-NWDGAFQWSA-N 1 1 319.427 -1.065 10 0 DAAEMO Cn1cc(C[N@@H+]2CC[C@@H]3OCCN(C)[C@H]3C2)c(=O)n(C)c1=O ZINC000328947447 409415857 /nfs/dbraw/zinc/41/58/57/409415857.db2.gz VTSSVQDDFKNWCR-STQMWFEESA-N 1 1 308.382 -1.011 10 0 DAAEMO CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)[C@H]1COCC[NH2+]1 ZINC000262648288 262495984 /nfs/dbraw/zinc/49/59/84/262495984.db2.gz VNHWRUFYGXEEFR-GMTAPVOTSA-N 1 1 305.400 -1.191 10 0 DAAEMO CNS(=O)(=O)NCC(=O)N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC000407999672 262615760 /nfs/dbraw/zinc/61/57/60/262615760.db2.gz WSRCXDYRURPMLC-QWRGUYRKSA-N 1 1 320.415 -1.781 10 0 DAAEMO COC(=O)C1CCN(C(=O)[C@H](C)[NH+]2C[C@@H](O)[C@H](O)C2)CC1 ZINC000408440510 263222195 /nfs/dbraw/zinc/22/21/95/263222195.db2.gz COXIRCBUDIKBIJ-MVWJERBFSA-N 1 1 300.355 -1.176 10 0 DAAEMO CN(C)S(=O)(=O)CC(=O)N1CCO[C@@H]2CC[N@@H+](C)C[C@H]21 ZINC000408042231 263237446 /nfs/dbraw/zinc/23/74/46/263237446.db2.gz QQZGTSHSGHHYNX-GHMZBOCLSA-N 1 1 305.400 -1.191 10 0 DAAEMO NS(=O)(=O)c1cnn(CC(=O)N2CC[N@H+]3CCC[C@H]3C2)c1 ZINC000408095499 263237941 /nfs/dbraw/zinc/23/79/41/263237941.db2.gz YTYGYAFIHYAIQY-JTQLQIEISA-N 1 1 313.383 -1.163 10 0 DAAEMO C[C@@H](NS(C)(=O)=O)C(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000408110582 263243567 /nfs/dbraw/zinc/24/35/67/263243567.db2.gz RXNFKWJJTQVXOK-GARJFASQSA-N 1 1 307.416 -1.162 10 0 DAAEMO C[C@@H](NS(C)(=O)=O)C(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000408110582 263243569 /nfs/dbraw/zinc/24/35/69/263243569.db2.gz RXNFKWJJTQVXOK-GARJFASQSA-N 1 1 307.416 -1.162 10 0 DAAEMO CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)[C@@H]1COCC[NH2+]1 ZINC000262648285 263260072 /nfs/dbraw/zinc/26/00/72/263260072.db2.gz VNHWRUFYGXEEFR-AXFHLTTASA-N 1 1 305.400 -1.191 10 0 DAAEMO CC(=O)N1CCC[C@](O)(C(=O)N2CC[N@H+](CCO)[C@@H](C)C2)C1 ZINC000408055806 263282066 /nfs/dbraw/zinc/28/20/66/263282066.db2.gz APJDWRQXGNUBON-SWLSCSKDSA-N 1 1 313.398 -1.115 10 0 DAAEMO CC(=O)N1CCC[C@](O)(C(=O)N2CC[N@@H+](CCO)[C@@H](C)C2)C1 ZINC000408055806 263282068 /nfs/dbraw/zinc/28/20/68/263282068.db2.gz APJDWRQXGNUBON-SWLSCSKDSA-N 1 1 313.398 -1.115 10 0 DAAEMO C[C@@H](O)C[N@@H+]1CCN(C(=O)CS(=O)(=O)N(C)C)C[C@H]1C ZINC000408186894 263282591 /nfs/dbraw/zinc/28/25/91/263282591.db2.gz XROICFPUCJIETB-GHMZBOCLSA-N 1 1 307.416 -1.209 10 0 DAAEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CS(=O)(=O)N(C)C)C[C@H]1C ZINC000408186894 263282592 /nfs/dbraw/zinc/28/25/92/263282592.db2.gz XROICFPUCJIETB-GHMZBOCLSA-N 1 1 307.416 -1.209 10 0 DAAEMO C[C@H](O)C[N@H+]1CCN(C(=O)CN(C)S(C)(=O)=O)C[C@H]1C ZINC000408110776 263296577 /nfs/dbraw/zinc/29/65/77/263296577.db2.gz VGNICXBVKOFQDY-MNOVXSKESA-N 1 1 307.416 -1.209 10 0 DAAEMO CCN1CCN(C(=O)[C@@H](C)[N@H+]2CCC[C@@](O)(C(N)=O)C2)CC1 ZINC000375500266 263302532 /nfs/dbraw/zinc/30/25/32/263302532.db2.gz RXBMXYZVZRZHTG-DOMZBBRYSA-N 1 1 312.414 -1.149 10 0 DAAEMO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+](C)CC1CC(O)C1 ZINC000190208328 526191017 /nfs/dbraw/zinc/19/10/17/526191017.db2.gz RYZAUCBJGCCDMO-XNWIYYODSA-N 1 1 324.381 -1.060 10 0 DAAEMO C[C@@H](NC(=O)[C@H]1C[N@H+]2CCN1CCC2)C(=O)N1CCOCC1 ZINC000408032121 545668240 /nfs/dbraw/zinc/66/82/40/545668240.db2.gz ZYGGUNQWELUIJD-CHWSQXEVSA-N 1 1 310.398 -1.260 10 0 DAAEMO CO[C@H]1C[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)[N@@H+](C)C1 ZINC000408031937 545668844 /nfs/dbraw/zinc/66/88/44/545668844.db2.gz YPTJGEAOARKGAJ-QWRGUYRKSA-N 1 1 305.400 -1.191 10 0 DAAEMO O=C(CN1CCNC(=O)C1)N[C@@H]1CCC[C@@H]1[N@H+]1CC[C@@H](O)C1 ZINC000911418363 663144204 /nfs/dbraw/zinc/14/42/04/663144204.db2.gz LTSVLHBQWTZZLB-UPJWGTAASA-N 1 1 310.398 -1.478 10 0 DAAEMO C[C@H](O)C[N@H+]1CCN(C(=O)CN2CCN(C)C(=O)C2)C[C@H]1C ZINC000408229536 545682581 /nfs/dbraw/zinc/68/25/81/545682581.db2.gz SXGUSZKCOIRSFZ-OLZOCXBDSA-N 1 1 312.414 -1.326 10 0 DAAEMO C[C@@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)C[N@@H+](C)CCO ZINC000084403361 372839289 /nfs/dbraw/zinc/83/92/89/372839289.db2.gz GYHUHVAQUBVRNT-SNVBAGLBSA-N 1 1 309.370 -1.006 10 0 DAAEMO NC(=O)[C@H]([NH3+])Cn1cncc(I)c1=O ZINC000127848861 372859533 /nfs/dbraw/zinc/85/95/33/372859533.db2.gz SMZDTTHTMGGEPQ-RXMQYKEDSA-N 1 1 308.079 -1.340 10 0 DAAEMO CCN1CCN(CC(=O)N2CC[N@H+]3CCC[C@@H]3C2)C(=O)C1=O ZINC000195332346 373320246 /nfs/dbraw/zinc/32/02/46/373320246.db2.gz REZJVQAWUSJQHE-GFCCVEGCSA-N 1 1 308.382 -1.016 10 0 DAAEMO C[C@@H]1C(=O)NCCCN1CC(O)C[N@@H+]1CCCNC(=O)[C@H]1C ZINC000248727347 373326610 /nfs/dbraw/zinc/32/66/10/373326610.db2.gz IQVGGIKYLZXRSK-VXGBXAGGSA-N 1 1 312.414 -1.232 10 0 DAAEMO C[C@@H]1C(=O)NCCCN1CC(O)C[N@H+]1CCCNC(=O)[C@H]1C ZINC000248727347 373326615 /nfs/dbraw/zinc/32/66/15/373326615.db2.gz IQVGGIKYLZXRSK-VXGBXAGGSA-N 1 1 312.414 -1.232 10 0 DAAEMO CN(C(=O)C[NH2+][C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000002458632 373671128 /nfs/dbraw/zinc/67/11/28/373671128.db2.gz GMWNAGQATVMGEV-ZJUUUORDSA-N 1 1 324.424 -1.591 10 0 DAAEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CN2CCCS2(=O)=O)C[C@H]1C ZINC000408110575 409370225 /nfs/dbraw/zinc/37/02/25/409370225.db2.gz RWLYILQREXJBFS-VXGBXAGGSA-N 1 1 319.427 -1.065 10 0 DAAEMO C[C@@H](O)C[N@H+]1CCN(C(=O)CN(C)S(C)(=O)=O)C[C@H]1C ZINC000408110775 409370612 /nfs/dbraw/zinc/37/06/12/409370612.db2.gz VGNICXBVKOFQDY-GHMZBOCLSA-N 1 1 307.416 -1.209 10 0 DAAEMO CCS(=O)(=O)N1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000120897092 409371483 /nfs/dbraw/zinc/37/14/83/409371483.db2.gz QIZUZOAZWHPMTO-UHFFFAOYSA-N 1 1 318.443 -1.272 10 0 DAAEMO C[C@H](O)C[N@@H+]1CCN(C(=O)CS(=O)(=O)N(C)C)C[C@@H]1C ZINC000408186896 409383259 /nfs/dbraw/zinc/38/32/59/409383259.db2.gz XROICFPUCJIETB-QWRGUYRKSA-N 1 1 307.416 -1.209 10 0 DAAEMO C[C@H](O)C[N@H+]1CCN(C(=O)CS(=O)(=O)N(C)C)C[C@@H]1C ZINC000408186896 409383263 /nfs/dbraw/zinc/38/32/63/409383263.db2.gz XROICFPUCJIETB-QWRGUYRKSA-N 1 1 307.416 -1.209 10 0 DAAEMO Cn1cc(N2CC[C@@H]([N@@H+]3CCC[C@](O)(C(N)=O)C3)C2=O)cn1 ZINC000407951102 409353098 /nfs/dbraw/zinc/35/30/98/409353098.db2.gz AOORBNVEBDPTLL-BXUZGUMPSA-N 1 1 307.354 -1.162 10 0 DAAEMO Cn1cc(N2CC[C@@H]([N@H+]3CCC[C@](O)(C(N)=O)C3)C2=O)cn1 ZINC000407951102 409353104 /nfs/dbraw/zinc/35/31/04/409353104.db2.gz AOORBNVEBDPTLL-BXUZGUMPSA-N 1 1 307.354 -1.162 10 0 DAAEMO CC[C@H](O)C[NH+]1CCN(C(=O)[C@H]2C[C@@H](O)CN2C(C)=O)CC1 ZINC000357570760 409493335 /nfs/dbraw/zinc/49/33/35/409493335.db2.gz VTMNKEVJEUVRTH-BFHYXJOUSA-N 1 1 313.398 -1.117 10 0 DAAEMO COCCNC(=O)CN1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1 ZINC000262643877 262495395 /nfs/dbraw/zinc/49/53/95/262495395.db2.gz MJRXMXODSPDSOY-LBPRGKRZSA-N 1 1 314.386 -2.118 10 0 DAAEMO C[C@@H]1CN(C(=O)Cn2ncn(C)c2=O)C[C@@H]1[NH+]1CCOCC1 ZINC000179524128 263230242 /nfs/dbraw/zinc/23/02/42/263230242.db2.gz IALHLDFQQSHUKR-NEPJUHHUSA-N 1 1 309.370 -1.239 10 0 DAAEMO CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCO[C@H]2CC[N@H+](C)C[C@@H]21 ZINC000329188423 263244737 /nfs/dbraw/zinc/24/47/37/263244737.db2.gz PKGDTICHASMZHF-CRWXNKLISA-N 1 1 311.382 -1.100 10 0 DAAEMO CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CC[C@@H]([N@@H+](C)CCO)[C@H]1C ZINC000347147162 263247690 /nfs/dbraw/zinc/24/76/90/263247690.db2.gz MGSYQPZTASNSAY-FMKGYKFTSA-N 1 1 313.398 -1.118 10 0 DAAEMO CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CC[C@@H]([N@@H+](C)CCO)[C@@H]1C ZINC000347147164 263260773 /nfs/dbraw/zinc/26/07/73/263260773.db2.gz MGSYQPZTASNSAY-IGHBBLSQSA-N 1 1 313.398 -1.118 10 0 DAAEMO CC(=O)N1CCC[C@@](O)(C(=O)N2CC[NH+](C[C@H](C)O)CC2)C1 ZINC000408056959 263264302 /nfs/dbraw/zinc/26/43/02/263264302.db2.gz NXSXTQZNLXNBTQ-WFASDCNBSA-N 1 1 313.398 -1.115 10 0 DAAEMO C[C@@H](NC(=O)[C@@H]1C[N@H+]2CCN1CCC2)C(=O)N1CCOCC1 ZINC000408032125 263277719 /nfs/dbraw/zinc/27/77/19/263277719.db2.gz ZYGGUNQWELUIJD-OLZOCXBDSA-N 1 1 310.398 -1.260 10 0 DAAEMO CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CC[N@@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000373013547 263280478 /nfs/dbraw/zinc/28/04/78/263280478.db2.gz LCCFLRZOKPJNSX-UZGDPCLZSA-N 1 1 313.398 -1.118 10 0 DAAEMO CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000373013547 263280479 /nfs/dbraw/zinc/28/04/79/263280479.db2.gz LCCFLRZOKPJNSX-UZGDPCLZSA-N 1 1 313.398 -1.118 10 0 DAAEMO CC(=O)N1CCC[C@](O)(C(=O)N2CC[N@H+](CCO)[C@H](C)C2)C1 ZINC000408055805 263281266 /nfs/dbraw/zinc/28/12/66/263281266.db2.gz APJDWRQXGNUBON-IUODEOHRSA-N 1 1 313.398 -1.115 10 0 DAAEMO CC(=O)N1CCC[C@](O)(C(=O)N2CC[N@@H+](CCO)[C@H](C)C2)C1 ZINC000408055805 263281268 /nfs/dbraw/zinc/28/12/68/263281268.db2.gz APJDWRQXGNUBON-IUODEOHRSA-N 1 1 313.398 -1.115 10 0 DAAEMO CO[C@H]1C[C@@H](C(=O)N2CC[C@@H](NS(C)(=O)=O)C2)[N@@H+](C)C1 ZINC000408039238 263308072 /nfs/dbraw/zinc/30/80/72/263308072.db2.gz VEXIYEOWWKAACY-VWYCJHECSA-N 1 1 305.400 -1.144 10 0 DAAEMO CCOCC[N@@H+]1CCN(CC(=O)N2CCNC(=O)C2)C[C@@H]1C 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