smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(C(=O)NNC(=O)C[N@H+]2CCC[C@@H](CCC(=O)[O-])C2)c1 ZINC001601116398 970936054 /nfs/dbraw/zinc/93/60/54/970936054.db2.gz CSLBCGRIAZEVLO-ZDUSSCGKSA-N 0 1 358.398 0.896 20 50 FCGDMN N#Cc1cccc(C(=O)NNC(=O)C[N@@H+]2CCC[C@@H](CCC(=O)[O-])C2)c1 ZINC001601116398 970936062 /nfs/dbraw/zinc/93/60/62/970936062.db2.gz CSLBCGRIAZEVLO-ZDUSSCGKSA-N 0 1 358.398 0.896 20 50 FCGDMN CC(C)CCC(=O)NCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000735794798 944701156 /nfs/dbraw/zinc/70/11/56/944701156.db2.gz FFCZWVYMZLFWSE-UHFFFAOYSA-N 0 1 364.410 0.974 20 50 FCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C(C)(C)S(C)(=O)=O)o1 ZINC000735938595 944717486 /nfs/dbraw/zinc/71/74/86/944717486.db2.gz BQFFZWKPJDNMBE-UHFFFAOYSA-N 0 1 357.396 0.244 20 50 FCGDMN CCc1cc(CNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)n[nH]1 ZINC000736673803 944866242 /nfs/dbraw/zinc/86/62/42/944866242.db2.gz AGMYVSKYTCSTGU-UHFFFAOYSA-N 0 1 355.362 0.296 20 50 FCGDMN COC(=O)NC(C)(C)C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736936040 944913755 /nfs/dbraw/zinc/91/37/55/944913755.db2.gz MXNBCKSFTLOZSE-UHFFFAOYSA-N 0 1 352.355 0.556 20 50 FCGDMN C[C@@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000820751270 945549334 /nfs/dbraw/zinc/54/93/34/945549334.db2.gz FIXZCJJWMLJTLF-SDDRHHMPSA-N 0 1 361.406 0.655 20 50 FCGDMN C[C@@H](C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1ccc(-c2nnn[n-]2)o1 ZINC000820751270 945549343 /nfs/dbraw/zinc/54/93/43/945549343.db2.gz FIXZCJJWMLJTLF-SDDRHHMPSA-N 0 1 361.406 0.655 20 50 FCGDMN C[C@@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1ccc(-c2nn[n-]n2)o1 ZINC000820751270 945549350 /nfs/dbraw/zinc/54/93/50/945549350.db2.gz FIXZCJJWMLJTLF-SDDRHHMPSA-N 0 1 361.406 0.655 20 50 FCGDMN C[C@@H](C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1ccc(-c2nn[n-]n2)o1 ZINC000820751270 945549357 /nfs/dbraw/zinc/54/93/57/945549357.db2.gz FIXZCJJWMLJTLF-SDDRHHMPSA-N 0 1 361.406 0.655 20 50 FCGDMN COC(=O)c1cc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)ccn1 ZINC000821666860 945785904 /nfs/dbraw/zinc/78/59/04/945785904.db2.gz JXHFNULBUOSGRQ-UHFFFAOYSA-N 0 1 372.345 0.917 20 50 FCGDMN O=C(COCc1ccccc1)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000823032488 946282881 /nfs/dbraw/zinc/28/28/81/946282881.db2.gz WCTASEYABSCSMI-UHFFFAOYSA-N 0 1 358.383 0.906 20 50 FCGDMN O=C(COc1ccccc1F)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000823054906 946298413 /nfs/dbraw/zinc/29/84/13/946298413.db2.gz HCONQQKRAOAIBN-UHFFFAOYSA-N 0 1 362.346 0.907 20 50 FCGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)c1cccc2ccccc21 ZINC000823132016 946326159 /nfs/dbraw/zinc/32/61/59/946326159.db2.gz VJRXJNIKVLXKPH-UHFFFAOYSA-N 0 1 363.341 0.073 20 50 FCGDMN C[N@@H+]1CCCN(S(=O)(=O)c2cccc(NC(=O)NNC(=O)[O-])c2)CC1 ZINC000737519585 978413616 /nfs/dbraw/zinc/41/36/16/978413616.db2.gz YYTGCFOZRLRZIT-UHFFFAOYSA-N 0 1 371.419 0.317 20 50 FCGDMN C[N@H+]1CCCN(S(=O)(=O)c2cccc(NC(=O)NNC(=O)[O-])c2)CC1 ZINC000737519585 978413619 /nfs/dbraw/zinc/41/36/19/978413619.db2.gz YYTGCFOZRLRZIT-UHFFFAOYSA-N 0 1 371.419 0.317 20 50 FCGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CC[C@H](C(=O)[O-])C[C@H]1[C@@H]1CCCO1 ZINC001589693246 987764979 /nfs/dbraw/zinc/76/49/79/987764979.db2.gz DVACYYZYLPIOBD-AVGNSLFASA-N 0 1 355.435 0.524 20 50 FCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CC[C@H](C(=O)[O-])C[C@H]1[C@@H]1CCCO1 ZINC001589693246 987764983 /nfs/dbraw/zinc/76/49/83/987764983.db2.gz DVACYYZYLPIOBD-AVGNSLFASA-N 0 1 355.435 0.524 20 50 FCGDMN CC(C)(C)C(=O)NNC(=O)C[N@H+]1C[C@@H](c2ccc(O)cc2)[C@H](C(=O)[O-])C1 ZINC001589693615 987767081 /nfs/dbraw/zinc/76/70/81/987767081.db2.gz RANQTZOSXGRQBP-UONOGXRCSA-N 0 1 363.414 0.686 20 50 FCGDMN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1C[C@@H](c2ccc(O)cc2)[C@H](C(=O)[O-])C1 ZINC001589693615 987767083 /nfs/dbraw/zinc/76/70/83/987767083.db2.gz RANQTZOSXGRQBP-UONOGXRCSA-N 0 1 363.414 0.686 20 50 FCGDMN CN(C)CC[NH+]1CCC(NC(=O)NNc2ccc(CC(=O)[O-])cc2)CC1 ZINC001598231587 990940890 /nfs/dbraw/zinc/94/08/90/990940890.db2.gz SZNKARLFZVAYCA-UHFFFAOYSA-N 0 1 363.462 0.966 20 50 FCGDMN C[N@H+]1CCN(CC(=O)NNC(=O)c2cccc(Cl)c2)C[C@@H](C(=O)[O-])C1 ZINC001598616344 993887940 /nfs/dbraw/zinc/88/79/40/993887940.db2.gz QMZLCTRKIKJOHQ-LBPRGKRZSA-N 0 1 368.821 0.049 20 50 FCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCn3ccnc3C2)o1 ZINC000824352809 607461692 /nfs/dbraw/zinc/46/16/92/607461692.db2.gz OSIVXVIXURPDIX-VIFPVBQESA-N 0 1 357.378 0.880 20 50 FCGDMN CCOC(=O)NCCCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000825523210 607711698 /nfs/dbraw/zinc/71/16/98/607711698.db2.gz OMMAHKUONSAMQZ-UHFFFAOYSA-N 0 1 366.382 0.948 20 50 FCGDMN CCN1C[C@H](C)N(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C[C@H]1C ZINC000825445231 608236679 /nfs/dbraw/zinc/23/66/79/608236679.db2.gz YAEXSIKAIUYCEA-NEPJUHHUSA-N 0 1 372.433 0.636 20 50 FCGDMN C[C@H]1CN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC[C@@H]1C ZINC000824957669 608377391 /nfs/dbraw/zinc/37/73/91/608377391.db2.gz YRUOLGPIUACFEE-RYUDHWBXSA-N 0 1 357.418 0.606 20 50 FCGDMN CSc1[nH]c(=O)c(C(=O)NNC(=O)CC(C)(C)C)cc1-c1nn[nH]n1 ZINC000737185720 944978166 /nfs/dbraw/zinc/97/81/66/944978166.db2.gz BTNSKTHGWPBFGW-UHFFFAOYSA-N 0 1 365.419 0.886 20 50 FCGDMN CC[C@H](C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1)N1CCCC1=O ZINC000820843207 945568555 /nfs/dbraw/zinc/56/85/55/945568555.db2.gz VFQYLXHWMZIUMO-SECBINFHSA-N 0 1 362.394 0.822 20 50 FCGDMN COc1cccc(NCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)cs2)c1 ZINC000821871513 945890785 /nfs/dbraw/zinc/89/07/85/945890785.db2.gz ADYWXWIHDQNYEO-UHFFFAOYSA-N 0 1 373.398 0.810 20 50 FCGDMN Cc1nnc(SCCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[nH]1 ZINC000822514185 946108484 /nfs/dbraw/zinc/10/84/84/946108484.db2.gz COWQJYKVVHZVDF-UHFFFAOYSA-N 0 1 373.402 0.237 20 50 FCGDMN O=C(Cc1cn2ccccc2n1)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000823118785 946320260 /nfs/dbraw/zinc/32/02/60/946320260.db2.gz QVLIOTQYFZJOQA-UHFFFAOYSA-N 0 1 368.382 0.580 20 50 FCGDMN O=C(NNC(=O)[C@H]1Cc2ccccc2O1)c1cc(-c2nn[nH]n2)cs1 ZINC000823273489 946382466 /nfs/dbraw/zinc/38/24/66/946382466.db2.gz PDUFTGPPEYQIMS-LLVKDONJSA-N 0 1 356.367 0.693 20 50 FCGDMN C[C@@H](C(=O)NN=c1ccc(-c2nn[nH]n2)c[nH]1)n1nnnc1C(C)(C)C ZINC001573731791 948597132 /nfs/dbraw/zinc/59/71/32/948597132.db2.gz ZBWZKYAHZIBQNN-QMMMGPOBSA-N 0 1 357.382 0.250 20 50 FCGDMN CC[C@]1(C(=O)[O-])CCC[N@@H+](CC(=O)NNC(=O)Cc2nc(C)cs2)C1 ZINC001589605102 949238493 /nfs/dbraw/zinc/23/84/93/949238493.db2.gz JTVSNPUWSDYYSX-INIZCTEOSA-N 0 1 368.459 0.718 20 50 FCGDMN C[C@@H]1C[N@H+](CCC(=O)NNC(=O)[C@@]2(C(=O)[O-])CC=CCC2)C[C@H](C)O1 ZINC001589395193 954362245 /nfs/dbraw/zinc/36/22/45/954362245.db2.gz GNQDTCQJQWWVEP-IIYDPXPESA-N 0 1 353.419 0.444 20 50 FCGDMN O=C([O-])[C@@H]1CCC[N@H+](CC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000739277659 955252822 /nfs/dbraw/zinc/25/28/22/955252822.db2.gz FOZZOZYVTSUFLI-LLVKDONJSA-N 0 1 350.331 0.152 20 50 FCGDMN O=C([O-])[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000739277659 955252828 /nfs/dbraw/zinc/25/28/28/955252828.db2.gz FOZZOZYVTSUFLI-LLVKDONJSA-N 0 1 350.331 0.152 20 50 FCGDMN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CCC[C@@H](CC(=O)[O-])C2)n1 ZINC000818976805 955427582 /nfs/dbraw/zinc/42/75/82/955427582.db2.gz QNFYORQLAPOYEJ-NSHDSACASA-N 0 1 354.432 0.328 20 50 FCGDMN O=C([O-])/C=C\c1cc(C(=O)NNC(=O)[C@@H]2CC[N@@H+]2C2CCOCC2)co1 ZINC001574666355 962513709 /nfs/dbraw/zinc/51/37/09/962513709.db2.gz XAUZHYUMSFQTFL-BOPNBLERSA-N 0 1 363.370 0.392 20 50 FCGDMN O=C([O-])/C=C\c1cc(C(=O)NNC(=O)[C@@H]2CC[N@H+]2C2CCOCC2)co1 ZINC001574666355 962513728 /nfs/dbraw/zinc/51/37/28/962513728.db2.gz XAUZHYUMSFQTFL-BOPNBLERSA-N 0 1 363.370 0.392 20 50 FCGDMN C[N@H+]1CCN(CC(=O)NNC(=O)c2cccc(Cl)c2)C[C@H](C(=O)[O-])C1 ZINC001598616343 993887700 /nfs/dbraw/zinc/88/77/00/993887700.db2.gz QMZLCTRKIKJOHQ-GFCCVEGCSA-N 0 1 368.821 0.049 20 50 FCGDMN C[C@]1(C(=O)N2CC[NH+]([C@]3(C(=O)[O-])CCOC3)CC2)C[C@@H]1Br ZINC001593748508 996380451 /nfs/dbraw/zinc/38/04/51/996380451.db2.gz WBAQNTBGLNSWKR-LEWSCRJBSA-N 0 1 361.236 0.548 20 50 FCGDMN CN(CC(=O)NNc1ccc(-c2nn[nH]n2)cc1)c1ncnc2[nH]cnc21 ZINC000825892027 607342899 /nfs/dbraw/zinc/34/28/99/607342899.db2.gz CKEXNWYEJSRFOE-UHFFFAOYSA-N 0 1 365.361 0.113 20 50 FCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H](C)N2CCSCC2)o1 ZINC000824352560 607570261 /nfs/dbraw/zinc/57/02/61/607570261.db2.gz IOUFAZSRJSWDHM-SECBINFHSA-N 0 1 366.451 0.859 20 50 FCGDMN C[C@H]1CCCCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824936896 607922246 /nfs/dbraw/zinc/92/22/46/607922246.db2.gz MURPCCPJVZOVNI-LBPRGKRZSA-N 0 1 357.418 0.892 20 50 FCGDMN C[C@@H]1CC[C@@H](C)N(CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000824908115 607923308 /nfs/dbraw/zinc/92/33/08/607923308.db2.gz MDJFZGKDWHRUBS-VXGBXAGGSA-N 0 1 357.418 0.748 20 50 FCGDMN CC(=NNC(=O)[C@@H](C)CN1CCOCC1)c1ccc(-c2nn[nH]n2)s1 ZINC000823948135 608094116 /nfs/dbraw/zinc/09/41/16/608094116.db2.gz DQCLEIFEDGBEOS-JTQLQIEISA-N 0 1 363.447 0.737 20 50 FCGDMN C[C@H](NCC(=O)NNC(=O)c1ccccc1)c1ccc(-c2nn[nH]n2)cc1 ZINC000824563136 608464935 /nfs/dbraw/zinc/46/49/35/608464935.db2.gz LVXCGVIHYMZHCF-LBPRGKRZSA-N 0 1 365.397 0.979 20 50 FCGDMN O=C(NNC(=O)c1cc(O)cc([N+](=O)[O-])c1)c1cccc(-c2nn[nH]n2)c1 ZINC000826445150 609154657 /nfs/dbraw/zinc/15/46/57/609154657.db2.gz IWMPFABIEIVNMB-UHFFFAOYSA-N 0 1 369.297 0.555 20 50 FCGDMN CCOC(=O)c1cnc(=NNC(=O)c2cccc(-c3nn[nH]n3)c2)[nH]c1C ZINC000825565781 609396832 /nfs/dbraw/zinc/39/68/32/609396832.db2.gz YKADYCGHRKCMRL-UHFFFAOYSA-N 0 1 368.357 0.899 20 50 FCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cnc(N(C)C)cn2)o1 ZINC000824358208 609500494 /nfs/dbraw/zinc/50/04/94/609500494.db2.gz BTLKLQFSHUWFFR-UHFFFAOYSA-N 0 1 358.366 0.591 20 50 FCGDMN CC(C)[C@@H]1CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820037248 945335037 /nfs/dbraw/zinc/33/50/37/945335037.db2.gz AGPAREDEBJVDHP-CQSZACIVSA-N 0 1 357.418 0.606 20 50 FCGDMN COC(=O)N[C@H](C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1)C(C)C ZINC000736935691 944915293 /nfs/dbraw/zinc/91/52/93/944915293.db2.gz KKKDOZZVHSTEOE-QMMMGPOBSA-N 0 1 366.382 0.802 20 50 FCGDMN Cc1cc(CNC(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)n[nH]1 ZINC000737264602 945024356 /nfs/dbraw/zinc/02/43/56/945024356.db2.gz OEPXACPGSSAREH-XGICHPGQSA-N 0 1 351.374 0.769 20 50 FCGDMN Cc1cc(CNC(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)n[nH]1 ZINC000737264596 945024884 /nfs/dbraw/zinc/02/48/84/945024884.db2.gz OEPXACPGSSAREH-LFYBBSHMSA-N 0 1 351.374 0.769 20 50 FCGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCc3c[nH]nc3C2)o1 ZINC000820201830 945372328 /nfs/dbraw/zinc/37/23/28/945372328.db2.gz APBSVGQNRDEWIZ-QMMMGPOBSA-N 0 1 357.378 0.949 20 50 FCGDMN C[C@@H]1C[C@H](C)CN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820649963 945509742 /nfs/dbraw/zinc/50/97/42/945509742.db2.gz PNXKTKWNLGRHRW-TXEJJXNPSA-N 0 1 357.418 0.606 20 50 FCGDMN CC[C@]1(C(=O)[O-])CCC[N@@H+](CC(=O)NNC(=O)c2ccc(C#N)cc2)C1 ZINC001589604324 949221707 /nfs/dbraw/zinc/22/17/07/949221707.db2.gz APJDKIYIDLFKPZ-SFHVURJKSA-N 0 1 358.398 0.896 20 50 FCGDMN CC[C@@]1(C(=O)[O-])CCC[N@@H+](CC(=O)NNC(=O)Cc2nc(C)cs2)C1 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