smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(O)c(C[N@H+]2CCC[C@@H](C(F)(F)F)[C@H]2CO)c1 ZINC001232674056 801938367 /nfs/dbraw/zinc/93/83/67/801938367.db2.gz RDLVJVKZJDKLFC-CHWSQXEVSA-N -1 2 314.307 2.399 20 30 DEEDLM N#Cc1ccc(F)c(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)c1 ZINC001190650872 1091948419 /nfs/dbraw/zinc/94/84/19/1091948419.db2.gz NORIYVDXYKFFBY-UHFFFAOYSA-N -1 2 320.301 2.196 20 30 DEEDLM N#CC(C(=O)CSCC(=O)[O-])c1nc2cc(F)ccc2s1 ZINC000740302875 597106787 /nfs/dbraw/zinc/10/67/87/597106787.db2.gz FETKORUZWGRHHN-MRVPVSSYSA-N -1 2 324.358 2.429 20 30 DEEDLM C#C[C@@H](Oc1ccc(O[P@](=O)([O-])O)cc1)c1ccncc1 ZINC001234335903 802357248 /nfs/dbraw/zinc/35/72/48/802357248.db2.gz NLULUSXTFCVRCD-CQSZACIVSA-N -1 2 305.226 2.306 20 30 DEEDLM C#C[C@@H](Oc1ccc(O[P@@](=O)([O-])O)cc1)c1ccncc1 ZINC001234335903 802357257 /nfs/dbraw/zinc/35/72/57/802357257.db2.gz NLULUSXTFCVRCD-CQSZACIVSA-N -1 2 305.226 2.306 20 30 DEEDLM N#Cc1sccc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1 ZINC001605625931 973950500 /nfs/dbraw/zinc/95/05/00/973950500.db2.gz COBMSVJMVBYECU-UHFFFAOYSA-N -1 2 308.340 2.119 20 30 DEEDLM N#Cc1cccc(F)c1NS(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC001260189307 1144180457 /nfs/dbraw/zinc/18/04/57/1144180457.db2.gz RQSDKVRWGTXGGU-UHFFFAOYSA-N -1 2 320.301 2.196 20 30 DEEDLM COC(=O)c1ccc(O)c([C@H](C)[NH2+]Cc2nc(C#N)cs2)c1 ZINC000903262087 643303460 /nfs/dbraw/zinc/30/34/60/643303460.db2.gz AGVBAAIVKXATIL-VIFPVBQESA-N -1 2 317.370 2.358 20 30 DEEDLM N#Cc1ccc(CCNc2ccc([P@](=O)([O-])O)cc2)cc1 ZINC001167682858 777661419 /nfs/dbraw/zinc/66/14/19/777661419.db2.gz WLBOQGBQGMUZNZ-UHFFFAOYSA-N -1 2 302.270 2.016 20 30 DEEDLM N#Cc1ccc(CCNc2ccc([P@@](=O)([O-])O)cc2)cc1 ZINC001167682858 777661429 /nfs/dbraw/zinc/66/14/29/777661429.db2.gz WLBOQGBQGMUZNZ-UHFFFAOYSA-N -1 2 302.270 2.016 20 30 DEEDLM N#Cc1ccc(CNc2ccc([P@](=O)([O-])O)cc2)cc1F ZINC001170095490 786350633 /nfs/dbraw/zinc/35/06/33/786350633.db2.gz ARNYMRFFOUGJLP-UHFFFAOYSA-N -1 2 306.233 2.112 20 30 DEEDLM N#Cc1ccc(CNc2ccc([P@@](=O)([O-])O)cc2)cc1F ZINC001170095490 786350639 /nfs/dbraw/zinc/35/06/39/786350639.db2.gz ARNYMRFFOUGJLP-UHFFFAOYSA-N -1 2 306.233 2.112 20 30 DEEDLM C#Cc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC001260216090 1144181746 /nfs/dbraw/zinc/18/17/46/1144181746.db2.gz QZCPVWHKRWSFEW-UHFFFAOYSA-N -1 2 319.313 2.306 20 30 DEEDLM N#Cc1cc(F)c(C(=O)Nc2n[nH]c(C(F)(F)F)n2)c(F)c1 ZINC000125444638 402233097 /nfs/dbraw/zinc/23/30/97/402233097.db2.gz XNCJBUYZDKRPSC-UHFFFAOYSA-N -1 2 317.177 2.226 20 30 DEEDLM Cc1cccc2[nH]c([C@@H](C#N)C(=O)c3noc4c3COCC4)nc21 ZINC000527595451 406682897 /nfs/dbraw/zinc/68/28/97/406682897.db2.gz UTVIZYPGRKTQMX-JTQLQIEISA-N -1 2 322.324 2.422 20 30 DEEDLM N#Cc1ccc(O)c([N-]S(=O)(=O)C(Cl)(Cl)Cl)c1 ZINC001192034140 797307768 /nfs/dbraw/zinc/30/77/68/797307768.db2.gz DSKGKALYLQTCHT-UHFFFAOYSA-N -1 2 315.565 2.333 20 30 DEEDLM C=CCOC(=O)N[C@@H]1CCC[N@H+](Cc2cc(C#N)ccc2O)C1 ZINC001232680390 801940220 /nfs/dbraw/zinc/94/02/20/801940220.db2.gz CVNUNQPJPCALCT-OAHLLOKOSA-N -1 2 315.373 2.140 20 30 DEEDLM C=CCOc1cccc(NC(=O)C(=O)[N-]OC2CCCC2)c1 ZINC000271681119 209121345 /nfs/dbraw/zinc/12/13/45/209121345.db2.gz OMEPXXKVUIPKTK-UHFFFAOYSA-N -1 2 304.346 2.180 20 30 DEEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2O)cn1 ZINC000125441846 402232122 /nfs/dbraw/zinc/23/21/22/402232122.db2.gz DAJRCEXVUDFYER-UHFFFAOYSA-N -1 2 309.734 2.113 20 30 DEEDLM C=C(C)CO[N-]C(=O)C(NC(=O)OC(C)(C)C)C(F)(F)F ZINC000496120491 339998681 /nfs/dbraw/zinc/99/86/81/339998681.db2.gz HLACHHLWNDELRB-MRVPVSSYSA-N -1 2 312.288 2.066 20 30 DEEDLM N#Cc1ccc(O)c([N-]S(=O)(=O)Cc2cc(F)ccc2F)c1 ZINC001189688327 796865544 /nfs/dbraw/zinc/86/55/44/796865544.db2.gz DCYIHTHOFRQDLT-UHFFFAOYSA-N -1 2 324.308 2.484 20 30 DEEDLM Cc1cc(NS(=O)(=O)c2cccc(C)c2C#N)c(C(=O)[O-])[nH]1 ZINC001607697938 1071532377 /nfs/dbraw/zinc/53/23/77/1071532377.db2.gz ZGUJGECBYFKIOK-UHFFFAOYSA-N -1 2 319.342 2.002 20 30 DEEDLM N#Cc1ccc(C(=O)Nc2ccc(-n3ccc(=O)[nH]3)cc2)cc1O ZINC001454282197 1057470778 /nfs/dbraw/zinc/47/07/78/1057470778.db2.gz VUBMVYONHSEXFG-UHFFFAOYSA-N -1 2 320.308 2.407 20 30 DEEDLM C=CCN(c1nnc(-c2n[nH]c(Cl)n2)n1CC=C)C1CC1 ZINC001352094503 1151680990 /nfs/dbraw/zinc/68/09/90/1151680990.db2.gz ZUYYTTHJGRILCK-UHFFFAOYSA-N -1 2 305.773 2.057 20 30 DEEDLM N#CC(C(=O)C1CN(C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833960910 605589243 /nfs/dbraw/zinc/58/92/43/605589243.db2.gz MMYPXCSBVOZMOD-SECBINFHSA-N -1 2 319.317 2.221 20 30 DEEDLM N#Cc1ccc(O)c(NC(=O)c2ccc(NC(=O)[O-])cc2O)c1 ZINC000833977884 605660911 /nfs/dbraw/zinc/66/09/11/605660911.db2.gz UGNDFPCPHNOETB-UHFFFAOYSA-N -1 2 313.269 2.312 20 30 DEEDLM N#Cc1sccc1S(=O)(=O)Nc1cccc(CC(=O)[O-])c1 ZINC001594635090 956366914 /nfs/dbraw/zinc/36/69/14/956366914.db2.gz ISRCRKQGVZUCRN-UHFFFAOYSA-N -1 2 322.367 2.048 20 30 DEEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)[O-])cc2)s1 ZINC000230322963 402350097 /nfs/dbraw/zinc/35/00/97/402350097.db2.gz USQFNVSVYRUQAI-UHFFFAOYSA-N -1 2 322.367 2.048 20 30 DEEDLM N#C[C@H](C(=O)[C@H]1C[C@@H]1C(=O)[O-])c1nc(-c2ccncc2)cs1 ZINC000739074130 600459754 /nfs/dbraw/zinc/45/97/54/600459754.db2.gz HBDOKXFHKOBJDH-GARJFASQSA-N -1 2 313.338 2.102 20 30 DEEDLM N#C[C@H](C(=O)[C@@H]1C[C@@H]1C(=O)[O-])c1nc(-c2ccncc2)cs1 ZINC000739074151 600459956 /nfs/dbraw/zinc/45/99/56/600459956.db2.gz HBDOKXFHKOBJDH-OUAUKWLOSA-N -1 2 313.338 2.102 20 30 DEEDLM Cc1ncc(CO)c(/C=N/Cc2ccccc2-n2cc[nH+]c2)c1O ZINC000920177991 648211981 /nfs/dbraw/zinc/21/19/81/648211981.db2.gz NEMGSYCOFFSSRI-KEBDBYFISA-N -1 2 322.368 2.393 20 30 DEEDLM C[C@@H]1CC[N@H+](Cc2cc(C#N)ccc2O)C[C@@]1(O)C(F)(F)F ZINC001232673841 801938834 /nfs/dbraw/zinc/93/88/34/801938834.db2.gz ODCSXJFCQXPPGF-YGRLFVJLSA-N -1 2 314.307 2.399 20 30 DEEDLM CCC(CC)C[N@H+](CCC#N)Cc1ccc(-c2nn[nH]n2)cn1 ZINC001604025868 1070179488 /nfs/dbraw/zinc/17/94/88/1070179488.db2.gz QCCSCAJOCWJUHL-UHFFFAOYSA-N -1 2 313.409 2.414 20 30 DEEDLM CCC(CC)C[N@@H+](CCC#N)Cc1ccc(-c2nn[nH]n2)cn1 ZINC001604025868 1070179494 /nfs/dbraw/zinc/17/94/94/1070179494.db2.gz QCCSCAJOCWJUHL-UHFFFAOYSA-N -1 2 313.409 2.414 20 30 DEEDLM N#Cc1ccc(S(=O)(=O)Nc2ccsc2C(=O)[O-])s1 ZINC000230322926 960142427 /nfs/dbraw/zinc/14/24/27/960142427.db2.gz WXTOFMUQZQVMNJ-UHFFFAOYSA-N -1 2 314.369 2.180 20 30 DEEDLM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1C[C@H](C)C[C@@H]1C ZINC001520596806 1069158656 /nfs/dbraw/zinc/15/86/56/1069158656.db2.gz SOBXTLMUXKSJLO-BDAKNGLRSA-N -1 2 307.789 2.137 20 30 DEEDLM N#Cc1ccc(C2=NN(c3ccc(C(=O)[O-])cn3)C(=O)C2)cc1 ZINC001245932584 1140834222 /nfs/dbraw/zinc/83/42/22/1140834222.db2.gz IJMSUUBQQPGLRM-UHFFFAOYSA-N -1 2 306.281 2.210 20 30 DEEDLM C=C[C@H](C)NS(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC000159721200 186137296 /nfs/dbraw/zinc/13/72/96/186137296.db2.gz LGLFEYBCVFYKOY-LURJTMIESA-N -1 2 307.730 2.030 20 30 DEEDLM N#Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c(F)c1 ZINC000542733075 285246451 /nfs/dbraw/zinc/24/64/51/285246451.db2.gz GPCCCISRADSSFW-UHFFFAOYSA-N -1 2 320.301 2.196 20 30 DEEDLM Cc1ccc(NS(=O)(=O)c2ccc(C#N)s2)cc1C(=O)[O-] ZINC000230324911 402350245 /nfs/dbraw/zinc/35/02/45/402350245.db2.gz FFBWJPFVZXJWSU-UHFFFAOYSA-N -1 2 322.367 2.427 20 30 DEEDLM CC(C)c1csc(C(C#N)C(=O)[C@H]2CCN(C(=O)[O-])C2)n1 ZINC000824476649 603440844 /nfs/dbraw/zinc/44/08/44/603440844.db2.gz PUOGBHIOSVOODJ-UWVGGRQHSA-N -1 2 307.375 2.443 20 30 DEEDLM CC(C)c1csc([C@@H](C#N)C(=O)[C@H]2CCN(C(=O)[O-])C2)n1 ZINC000824476649 603440848 /nfs/dbraw/zinc/44/08/48/603440848.db2.gz PUOGBHIOSVOODJ-UWVGGRQHSA-N -1 2 307.375 2.443 20 30 DEEDLM N#CC(C(=O)C1CN(C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833960912 605589138 /nfs/dbraw/zinc/58/91/38/605589138.db2.gz MMYPXCSBVOZMOD-VIFPVBQESA-N -1 2 319.317 2.221 20 30 DEEDLM C=CCOC(=O)N[C@H]1CCC[N@H+](Cc2cc(C#N)ccc2O)C1 ZINC001232680388 801940794 /nfs/dbraw/zinc/94/07/94/801940794.db2.gz CVNUNQPJPCALCT-HNNXBMFYSA-N -1 2 315.373 2.140 20 30 DEEDLM O=C([O-])c1ccc(O)c(C=NNc2nncc3ccccc32)c1 ZINC000740159782 599906089 /nfs/dbraw/zinc/90/60/89/599906089.db2.gz DUVYWTLVPVLNQT-UHFFFAOYSA-N -1 2 308.297 2.480 20 30 DEEDLM Cc1cc(NC(=O)c2[nH]c(=O)c(C#N)cc2C)ccc1C(=O)[O-] ZINC001594324564 958147032 /nfs/dbraw/zinc/14/70/32/958147032.db2.gz DTIQOFFBNAZXAX-UHFFFAOYSA-N -1 2 311.297 2.226 20 30 DEEDLM N#C[C@@H](C(=O)CCSCC(=O)[O-])c1nc(C2CC2)cs1 ZINC001601047862 1077325361 /nfs/dbraw/zinc/32/53/61/1077325361.db2.gz ZMWAPBDLUIAZTK-VIFPVBQESA-N -1 2 310.400 2.405 20 30 DEEDLM Cc1csc(C(C#N)C(=O)C2(CNC(=O)[O-])CCCC2)n1 ZINC000830656007 603784895 /nfs/dbraw/zinc/78/48/95/603784895.db2.gz ZJBDVQPUNVPVGW-JTQLQIEISA-N -1 2 307.375 2.456 20 30 DEEDLM Cc1csc([C@@H](C#N)C(=O)C2(CNC(=O)[O-])CCCC2)n1 ZINC000830656007 603784899 /nfs/dbraw/zinc/78/48/99/603784899.db2.gz ZJBDVQPUNVPVGW-JTQLQIEISA-N -1 2 307.375 2.456 20 30 DEEDLM N#Cc1cccc2c1CC[C@H]2Nc1ccc([P@](=O)([O-])O)cc1 ZINC001171063171 790542142 /nfs/dbraw/zinc/54/21/42/790542142.db2.gz HEPMDNDJCDIZBR-MRXNPFEDSA-N -1 2 314.281 2.461 20 30 DEEDLM N#Cc1cccc2c1CC[C@H]2Nc1ccc([P@@](=O)([O-])O)cc1 ZINC001171063171 790542152 /nfs/dbraw/zinc/54/21/52/790542152.db2.gz HEPMDNDJCDIZBR-MRXNPFEDSA-N -1 2 314.281 2.461 20 30 DEEDLM N#Cc1cc(NS(=O)(=O)Cc2ccccc2F)c([O-])cc1F ZINC001260627861 1144191844 /nfs/dbraw/zinc/19/18/44/1144191844.db2.gz RPNIVQPFCSQKQK-UHFFFAOYSA-N -1 2 324.308 2.484 20 30 DEEDLM N#Cc1ccc(C(=O)[O-])nc1/C=C\c1ccc([N+](=O)[O-])c(O)c1 ZINC000353783265 303189119 /nfs/dbraw/zinc/18/91/19/303189119.db2.gz AOKVBPCRDHBAMQ-RJRFIUFISA-N -1 2 311.253 2.436 20 30 DEEDLM O=C([O-])N[C@H]1CCCCCC1=NNc1cnnc(O)c1Cl ZINC000834182131 606079173 /nfs/dbraw/zinc/07/91/73/606079173.db2.gz HTRAUFHTHMUURY-ZETCQYMHSA-N -1 2 313.745 2.204 20 30 DEEDLM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1CCCC2(CC2)C1 ZINC001121717157 795678341 /nfs/dbraw/zinc/67/83/41/795678341.db2.gz VQMIUZWNPHGHQG-UHFFFAOYSA-N -1 2 319.800 2.283 20 30 DEEDLM C=CCCCS(=O)(=O)Nc1nc(CCCC(=O)[O-])cs1 ZINC001602880599 1069785528 /nfs/dbraw/zinc/78/55/28/1069785528.db2.gz SQMGEAQRIOVSFL-UHFFFAOYSA-N -1 2 318.420 2.258 20 30 DEEDLM Cc1cc(NC(=O)c2[nH]c(=O)c(C#N)cc2C)cc(C(=O)[O-])c1 ZINC001607691235 1071528907 /nfs/dbraw/zinc/52/89/07/1071528907.db2.gz XMNAVEADTTUMPM-UHFFFAOYSA-N -1 2 311.297 2.226 20 30 DEEDLM C=CCn1c(-c2n[nH]c(Cl)n2)nnc1N1C[C@H](C)C[C@H]1C ZINC001520596827 1069158347 /nfs/dbraw/zinc/15/83/47/1069158347.db2.gz SOBXTLMUXKSJLO-RKDXNWHRSA-N -1 2 307.789 2.137 20 30 DEEDLM O=C([O-])[C@H](Cc1ccccc1)/N=C\c1cc([N+](=O)[O-])ccc1O ZINC000740057185 600153849 /nfs/dbraw/zinc/15/38/49/600153849.db2.gz TYRXTOJDOBYDOV-XGHPXPSOSA-N -1 2 314.297 2.415 20 30 DEEDLM Cc1cccc2[nH]c([C@H](C#N)C(=O)c3cn(C4CC4)nn3)nc21 ZINC000626344434 366156000 /nfs/dbraw/zinc/15/60/00/366156000.db2.gz RLJZDPUBWAQCPA-LLVKDONJSA-N -1 2 306.329 2.288 20 30 DEEDLM N#CC(C(=O)C1CN(C(=O)[O-])C1)c1nc2ccccc2s1 ZINC000833960814 605583262 /nfs/dbraw/zinc/58/32/62/605583262.db2.gz LMWHJZGBEMMGOI-SECBINFHSA-N -1 2 301.327 2.082 20 30 DEEDLM CC(C)(C)OC(=O)N[C@H]1CC[N@H+](Cc2cc(C#N)ccc2O)C1 ZINC001232674520 801938972 /nfs/dbraw/zinc/93/89/72/801938972.db2.gz AOLLUCYSYOIGGA-AWEZNQCLSA-N -1 2 317.389 2.363 20 30 DEEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccc(F)c(F)c1[O-] ZINC001642233788 1078747947 /nfs/dbraw/zinc/74/79/47/1078747947.db2.gz SYFNKSNEOHUBKT-UHFFFAOYSA-N -1 2 305.240 2.203 20 30 DEEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)Nc1ccc(F)c(C(=O)[O-])c1 ZINC001600073283 1077131384 /nfs/dbraw/zinc/13/13/84/1077131384.db2.gz ILZHCYCUXRIJGP-UHFFFAOYSA-N -1 2 315.260 2.057 20 30 DEEDLM N#Cc1ccc(S(=O)(=O)Nc2cccc(CC(=O)[O-])c2)s1 ZINC000230325504 402350228 /nfs/dbraw/zinc/35/02/28/402350228.db2.gz NTUASYOKERZZBY-UHFFFAOYSA-N -1 2 322.367 2.048 20 30 DEEDLM N#C[C@@H](C(=O)CCNC(=O)[O-])c1nc(-c2ccncc2)cs1 ZINC000739075262 600459989 /nfs/dbraw/zinc/45/99/89/600459989.db2.gz QWBXVWYCXZUGSU-JTQLQIEISA-N -1 2 316.342 2.039 20 30 DEEDLM CO[C@H](C(=O)[O-])C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2s1 ZINC001593900151 955860654 /nfs/dbraw/zinc/86/06/54/955860654.db2.gz AVJXJJZKWQNQCR-CPCISQLKSA-N -1 2 324.745 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