smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCOCC[NH+](C)C)C[C@@H]1[NH+]1CCOCC1 ZINC001494237533 1070516875 /nfs/dbraw/zinc/51/68/75/1070516875.db2.gz ZUZRSRRIYXZRAI-UGKGYDQZSA-N 2 1 453.591 1.552 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCC(C[NH+]2CCOCC2)CC1 ZINC001504853818 1071760176 /nfs/dbraw/zinc/76/01/76/1071760176.db2.gz IQQUDBPMWQUVJY-UHFFFAOYSA-N 2 1 467.618 1.944 20 30 JDEDMP COCC[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC2([NH+](C)C)CCC2)CC1 ZINC001504926157 1071916212 /nfs/dbraw/zinc/91/62/12/1071916212.db2.gz PSKVHCXIRZUBCV-UHFFFAOYSA-N 2 1 453.591 1.981 20 30 JDEDMP COCC[N@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC2([NH+](C)C)CCOCC2)C[C@@H]1C ZINC001504927420 1071922557 /nfs/dbraw/zinc/92/25/57/1071922557.db2.gz WSHIRDHJNVJRIL-NRFANRHFSA-N 2 1 497.644 1.996 20 30 JDEDMP CN(CC(C)(C)C[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@]1(O)CC[N@H+](C)C1 ZINC001503680627 1072012011 /nfs/dbraw/zinc/01/20/11/1072012011.db2.gz XNAWUZSBETZYOM-VWLOTQADSA-N 2 1 467.618 1.678 20 30 JDEDMP CN(CC(C)(C)C[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001503680627 1072012023 /nfs/dbraw/zinc/01/20/23/1072012023.db2.gz XNAWUZSBETZYOM-VWLOTQADSA-N 2 1 467.618 1.678 20 30 JDEDMP C#CCN(CC)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001507693374 1072763649 /nfs/dbraw/zinc/76/36/49/1072763649.db2.gz AQXLUPMMUKAZLF-RUZDIDTESA-N 2 1 451.619 1.169 20 30 JDEDMP CCOCC[N@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[NH+](C)C2)C[C@H]1CC ZINC001503218701 1071170277 /nfs/dbraw/zinc/17/02/77/1071170277.db2.gz POBHWMGCDWHDBK-RCZVLFRGSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[N@H+](C)C2)C[C@H]1CC ZINC001503218701 1071170292 /nfs/dbraw/zinc/17/02/92/1071170292.db2.gz POBHWMGCDWHDBK-RCZVLFRGSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[N@@H+](C)C2)C[C@H]1CC ZINC001503218701 1071170305 /nfs/dbraw/zinc/17/03/05/1071170305.db2.gz POBHWMGCDWHDBK-RCZVLFRGSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[N@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[NH+](C)C2)C[C@@H]1CC ZINC001503218705 1071170558 /nfs/dbraw/zinc/17/05/58/1071170558.db2.gz POBHWMGCDWHDBK-WIOPSUGQSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[N@H+](C)C2)C[C@@H]1CC ZINC001503218705 1071170577 /nfs/dbraw/zinc/17/05/77/1071170577.db2.gz POBHWMGCDWHDBK-WIOPSUGQSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@]2(O)CC[N@@H+](C)C2)C[C@@H]1CC ZINC001503218705 1071170586 /nfs/dbraw/zinc/17/05/86/1071170586.db2.gz POBHWMGCDWHDBK-WIOPSUGQSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[N@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[NH+](C)C2)C[C@H]1CC ZINC001503218703 1071171020 /nfs/dbraw/zinc/17/10/20/1071171020.db2.gz POBHWMGCDWHDBK-RDGATRHJSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[N@H+](C)C2)C[C@H]1CC ZINC001503218703 1071171050 /nfs/dbraw/zinc/17/10/50/1071171050.db2.gz POBHWMGCDWHDBK-RDGATRHJSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[N@@H+](C)C2)C[C@H]1CC ZINC001503218703 1071171079 /nfs/dbraw/zinc/17/10/79/1071171079.db2.gz POBHWMGCDWHDBK-RDGATRHJSA-N 2 1 467.618 1.820 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H](N2CC[NH+](C(C)C)CC2)C1 ZINC001504853995 1071760044 /nfs/dbraw/zinc/76/00/44/1071760044.db2.gz LILIRCJYWMAHEK-DEOSSOPVSA-N 2 1 480.661 2.000 20 30 JDEDMP COCC[NH+]1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC2CC[NH+](CCN(C)C)CC2)CC1 ZINC001504910996 1071866153 /nfs/dbraw/zinc/86/61/53/1071866153.db2.gz OVHSREYDNIOZPW-UHFFFAOYSA-N 2 1 480.661 1.859 20 30 JDEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@H+](C)CCOC)C[C@@H]1[NH+]1CCOCC1 ZINC001499682266 1069041745 /nfs/dbraw/zinc/04/17/45/1069041745.db2.gz YFEDXAKXSQASRW-GMAHTHKFSA-N 2 1 467.618 1.942 20 30 JDEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@@H+](C)CCOC)C[C@@H]1[NH+]1CCOCC1 ZINC001499682266 1069041747 /nfs/dbraw/zinc/04/17/47/1069041747.db2.gz YFEDXAKXSQASRW-GMAHTHKFSA-N 2 1 467.618 1.942 20 30 JDEDMP C[C@H](C#N)CN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001508428423 1073222692 /nfs/dbraw/zinc/22/26/92/1073222692.db2.gz VEEXFVPVMQFXSC-PXDATVDWSA-N 2 1 466.634 1.305 20 30 JDEDMP CC[NH+]1CCN([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC[N@@H+](C)CCOC)C2)CC1 ZINC001502334879 1070190082 /nfs/dbraw/zinc/19/00/82/1070190082.db2.gz UMBDKHBJYMVXPY-QHCPKHFHSA-N 2 1 466.634 1.611 20 30 JDEDMP CCN1CC[NH+]([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC[N@H+](C)CCOC)C2)CC1 ZINC001502334879 1070190098 /nfs/dbraw/zinc/19/00/98/1070190098.db2.gz UMBDKHBJYMVXPY-QHCPKHFHSA-N 2 1 466.634 1.611 20 30 JDEDMP CCN1CC[NH+]([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC[N@@H+](C)CCOC)C2)CC1 ZINC001502334879 1070190104 /nfs/dbraw/zinc/19/01/04/1070190104.db2.gz UMBDKHBJYMVXPY-QHCPKHFHSA-N 2 1 466.634 1.611 20 30 JDEDMP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC001504853752 1071760129 /nfs/dbraw/zinc/76/01/29/1071760129.db2.gz AMGRMYJENOHDGO-SIKLNZKXSA-N 2 1 453.591 1.552 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC001504853752 1071760142 /nfs/dbraw/zinc/76/01/42/1071760142.db2.gz AMGRMYJENOHDGO-SIKLNZKXSA-N 2 1 453.591 1.552 20 30 JDEDMP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC001504853747 1071760499 /nfs/dbraw/zinc/76/04/99/1071760499.db2.gz AMGRMYJENOHDGO-DENIHFKCSA-N 2 1 453.591 1.552 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC001504853747 1071760520 /nfs/dbraw/zinc/76/05/20/1071760520.db2.gz AMGRMYJENOHDGO-DENIHFKCSA-N 2 1 453.591 1.552 20 30 JDEDMP CN(CC(C)(C)C[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@@]1(O)CC[N@H+](C)C1 ZINC001503680623 1072011895 /nfs/dbraw/zinc/01/18/95/1072011895.db2.gz XNAWUZSBETZYOM-RUZDIDTESA-N 2 1 467.618 1.678 20 30 JDEDMP CN(CC(C)(C)C[NH+]1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001503680623 1072011910 /nfs/dbraw/zinc/01/19/10/1072011910.db2.gz XNAWUZSBETZYOM-RUZDIDTESA-N 2 1 467.618 1.678 20 30 JDEDMP N#Cc1cccc(C[NH+]2CCC(NC(=O)N[C@H]3CCC[N@@H+](CCN4CCOCC4)C3)CC2)c1 ZINC001470671651 1068801061 /nfs/dbraw/zinc/80/10/61/1068801061.db2.gz IVGAKVYLFWUKEX-DEOSSOPVSA-N 2 1 454.619 1.618 20 30 JDEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@H+](C)CCOC)C[C@@H]1[NH+]1CCOCC1 ZINC001499682265 1069041757 /nfs/dbraw/zinc/04/17/57/1069041757.db2.gz YFEDXAKXSQASRW-GGAORHGYSA-N 2 1 467.618 1.942 20 30 JDEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@@H+](C)CCOC)C[C@@H]1[NH+]1CCOCC1 ZINC001499682265 1069041759 /nfs/dbraw/zinc/04/17/59/1069041759.db2.gz YFEDXAKXSQASRW-GGAORHGYSA-N 2 1 467.618 1.942 20 30 JDEDMP CC(=O)N1CC[NH+](CCn2c(-c3cccc(C#N)c3)nnc2N2CCC([NH2+]C(C)C)CC2)CC1 ZINC001508279189 1073056887 /nfs/dbraw/zinc/05/68/87/1073056887.db2.gz NAKHZZVTALWAAP-UHFFFAOYSA-N 2 1 464.618 1.948 20 30 JDEDMP C[C@@H](C#N)CN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001508428427 1073223015 /nfs/dbraw/zinc/22/30/15/1073223015.db2.gz VEEXFVPVMQFXSC-SQJMNOBHSA-N 2 1 466.634 1.305 20 30 JDEDMP C[NH+](C)CCOCCn1c(-c2cnccn2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001503405509 1071674583 /nfs/dbraw/zinc/67/45/83/1071674583.db2.gz WFLPTSZVSYBFDT-UHFFFAOYSA-N 2 1 461.574 1.507 20 30 JDEDMP C#CCN(CC)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001507693375 1072763806 /nfs/dbraw/zinc/76/38/06/1072763806.db2.gz AQXLUPMMUKAZLF-VWLOTQADSA-N 2 1 451.619 1.169 20 30 JDEDMP CCN1CC[NH+]([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCOCC[NH+](C)C)C2)CC1 ZINC001502334838 1070189914 /nfs/dbraw/zinc/18/99/14/1070189914.db2.gz SOWVHCGCOMAJHD-HSZRJFAPSA-N 2 1 466.634 1.611 20 30 JDEDMP CCN1CC[NH+]([C@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CCOCC[NH+](C)C)C2)CC1 ZINC001502334839 1070190452 /nfs/dbraw/zinc/19/04/52/1070190452.db2.gz SOWVHCGCOMAJHD-QHCPKHFHSA-N 2 1 466.634 1.611 20 30 JDEDMP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[C@@](C)([NH+]2CCOCC2)C1 ZINC001504854197 1071762216 /nfs/dbraw/zinc/76/22/16/1071762216.db2.gz GDLZRVRHJJUIHR-XMMPIXPASA-N 2 1 453.591 1.696 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[C@@](C)([NH+]2CCOCC2)C1 ZINC001504854197 1071762227 /nfs/dbraw/zinc/76/22/27/1071762227.db2.gz GDLZRVRHJJUIHR-XMMPIXPASA-N 2 1 453.591 1.696 20 30 JDEDMP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC001504853749 1071760338 /nfs/dbraw/zinc/76/03/38/1071760338.db2.gz AMGRMYJENOHDGO-KNQAVFIVSA-N 2 1 453.591 1.552 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC001504853749 1071760344 /nfs/dbraw/zinc/76/03/44/1071760344.db2.gz AMGRMYJENOHDGO-KNQAVFIVSA-N 2 1 453.591 1.552 20 30 JDEDMP COCC[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC[NH+]2CCCCC2)CC1 ZINC001504924615 1071909655 /nfs/dbraw/zinc/90/96/55/1071909655.db2.gz BROVTXFCCHIPHZ-UHFFFAOYSA-N 2 1 453.591 1.983 20 30 JDEDMP N#Cc1cccc(C[NH+]2CCC(NC(=O)N[C@@H]3CCC[N@@H+](CCN4CCOCC4)C3)CC2)c1 ZINC001470671654 1068801044 /nfs/dbraw/zinc/80/10/44/1068801044.db2.gz IVGAKVYLFWUKEX-XMMPIXPASA-N 2 1 454.619 1.618 20 30 JDEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@H+](C)CCOC)C[C@H]1[NH+]1CCOCC1 ZINC001499682264 1069041939 /nfs/dbraw/zinc/04/19/39/1069041939.db2.gz YFEDXAKXSQASRW-FYYLOGMGSA-N 2 1 467.618 1.942 20 30 JDEDMP CC[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@@H+](C)CCOC)C[C@H]1[NH+]1CCOCC1 ZINC001499682264 1069041954 /nfs/dbraw/zinc/04/19/54/1069041954.db2.gz YFEDXAKXSQASRW-FYYLOGMGSA-N 2 1 467.618 1.942 20 30 JDEDMP CC[N@@H+]1CCC[C@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](CCOC)CC1 ZINC001502290510 1070028862 /nfs/dbraw/zinc/02/88/62/1070028862.db2.gz JLBNCECUTMQDGP-NRFANRHFSA-N 2 1 453.591 1.981 20 30 JDEDMP CC[N@H+]1CCC[C@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](CCOC)CC1 ZINC001502290510 1070028878 /nfs/dbraw/zinc/02/88/78/1070028878.db2.gz JLBNCECUTMQDGP-NRFANRHFSA-N 2 1 453.591 1.981 20 30 JDEDMP CC[N@@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[NH+]2CCOCC2)C[C@H]1C ZINC001502331186 1070166346 /nfs/dbraw/zinc/16/63/46/1070166346.db2.gz KVLTYSLINYLIJU-HXUWFJFHSA-N 2 1 453.591 1.981 20 30 JDEDMP CC[N@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[NH+]2CCOCC2)C[C@H]1C ZINC001502331186 1070166354 /nfs/dbraw/zinc/16/63/54/1070166354.db2.gz KVLTYSLINYLIJU-HXUWFJFHSA-N 2 1 453.591 1.981 20 30 JDEDMP C[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCOCC[NH+](C)C)C[C@@H]1[NH+]1CCOCC1 ZINC001494237531 1070516644 /nfs/dbraw/zinc/51/66/44/1070516644.db2.gz ZUZRSRRIYXZRAI-KNQAVFIVSA-N 2 1 453.591 1.552 20 30 JDEDMP C[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCOCC[NH+](C)C)C[C@H]1[NH+]1CCOCC1 ZINC001494237530 1070517287 /nfs/dbraw/zinc/51/72/87/1070517287.db2.gz ZUZRSRRIYXZRAI-DENIHFKCSA-N 2 1 453.591 1.552 20 30 JDEDMP CCOCC[N@H+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[NH+](C)C2)C[C@@H]1CC ZINC001503218696 1071170387 /nfs/dbraw/zinc/17/03/87/1071170387.db2.gz POBHWMGCDWHDBK-DHLKQENFSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[N@H+](C)C2)C[C@@H]1CC ZINC001503218696 1071170401 /nfs/dbraw/zinc/17/04/01/1071170401.db2.gz POBHWMGCDWHDBK-DHLKQENFSA-N 2 1 467.618 1.820 20 30 JDEDMP CCOCC[NH+]1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@]2(O)CC[N@@H+](C)C2)C[C@@H]1CC ZINC001503218696 1071170412 /nfs/dbraw/zinc/17/04/12/1071170412.db2.gz POBHWMGCDWHDBK-DHLKQENFSA-N 2 1 467.618 1.820 20 30 JDEDMP C[NH+](C)CCOCCn1c([C@H]2CCC(=O)N2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001503403933 1071669808 /nfs/dbraw/zinc/66/98/08/1071669808.db2.gz AAKSBHHQQBDCIQ-OAQYLSRUSA-N 2 1 466.590 1.001 20 30 JDEDMP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[C@](C)([NH+]2CCOCC2)C1 ZINC001504854196 1071763020 /nfs/dbraw/zinc/76/30/20/1071763020.db2.gz GDLZRVRHJJUIHR-DEOSSOPVSA-N 2 1 453.591 1.696 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1CC[C@](C)([NH+]2CCOCC2)C1 ZINC001504854196 1071763049 /nfs/dbraw/zinc/76/30/49/1071763049.db2.gz GDLZRVRHJJUIHR-DEOSSOPVSA-N 2 1 453.591 1.696 20 30 JDEDMP COCC[N@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC2([NH+](C)C)CCOCC2)C[C@H]1C ZINC001504927422 1071922964 /nfs/dbraw/zinc/92/29/64/1071922964.db2.gz WSHIRDHJNVJRIL-OAQYLSRUSA-N 2 1 497.644 1.996 20 30 JDEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@H+](C)CCOC)C[C@H]1[NH+]1CCOCC1 ZINC001499682267 1069041819 /nfs/dbraw/zinc/04/18/19/1069041819.db2.gz YFEDXAKXSQASRW-JTHBVZDNSA-N 2 1 467.618 1.942 20 30 JDEDMP CC[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC[N@@H+](C)CCOC)C[C@H]1[NH+]1CCOCC1 ZINC001499682267 1069041823 /nfs/dbraw/zinc/04/18/23/1069041823.db2.gz YFEDXAKXSQASRW-JTHBVZDNSA-N 2 1 467.618 1.942 20 30 JDEDMP CC(C)C[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@@]2(O)CC[N@@H+](C)C2)CC1 ZINC001509434170 1073616154 /nfs/dbraw/zinc/61/61/54/1073616154.db2.gz SJXKQBLUQJLINM-XMMPIXPASA-N 2 1 453.591 1.573 20 30 JDEDMP C[NH+](C)CCOCCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC001503403932 1071669734 /nfs/dbraw/zinc/66/97/34/1071669734.db2.gz AAKSBHHQQBDCIQ-NRFANRHFSA-N 2 1 466.590 1.001 20 30 JDEDMP Cn1cc(-c2nnc(N3CCC[N@@H+](Cc4ccc(C#N)cc4)CC3)n2CCOCC[NH+](C)C)cn1 ZINC001503403998 1071670317 /nfs/dbraw/zinc/67/03/17/1071670317.db2.gz CEIMNUMMWOFSQN-UHFFFAOYSA-N 2 1 477.617 1.841 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC001504853609 1071759329 /nfs/dbraw/zinc/75/93/29/1071759329.db2.gz HNJPZVZLJPFHDT-UHFFFAOYSA-N 2 1 480.617 1.139 20 30 JDEDMP COCC[N@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC001504853754 1071760436 /nfs/dbraw/zinc/76/04/36/1071760436.db2.gz AMGRMYJENOHDGO-UGKGYDQZSA-N 2 1 453.591 1.552 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2cccc(C#N)c2)nnc1N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC001504853754 1071760442 /nfs/dbraw/zinc/76/04/42/1071760442.db2.gz AMGRMYJENOHDGO-UGKGYDQZSA-N 2 1 453.591 1.552 20 30 JDEDMP C[C@@H](C#N)CN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001508428418 1073222919 /nfs/dbraw/zinc/22/29/19/1073222919.db2.gz VEEXFVPVMQFXSC-OFVILXPXSA-N 2 1 466.634 1.305 20 30 JDEDMP CC[N@@H+]1CCC[C@@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](CCOC)CC1 ZINC001502290511 1070028275 /nfs/dbraw/zinc/02/82/75/1070028275.db2.gz JLBNCECUTMQDGP-OAQYLSRUSA-N 2 1 453.591 1.981 20 30 JDEDMP CC[N@H+]1CCC[C@@H]1Cn1c(COc2ccc(C#N)cc2)nnc1N1CC[NH+](CCOC)CC1 ZINC001502290511 1070028293 /nfs/dbraw/zinc/02/82/93/1070028293.db2.gz JLBNCECUTMQDGP-OAQYLSRUSA-N 2 1 453.591 1.981 20 30 JDEDMP CC[N@@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[NH+]2CCOCC2)C[C@@H]1C ZINC001502331185 1070165810 /nfs/dbraw/zinc/16/58/10/1070165810.db2.gz KVLTYSLINYLIJU-FQEVSTJZSA-N 2 1 453.591 1.981 20 30 JDEDMP CC[N@H+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCC[NH+]2CCOCC2)C[C@@H]1C ZINC001502331185 1070165839 /nfs/dbraw/zinc/16/58/39/1070165839.db2.gz KVLTYSLINYLIJU-FQEVSTJZSA-N 2 1 453.591 1.981 20 30 JDEDMP CC[NH+]1CCN([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC[N@@H+](C)CCOC)C2)CC1 ZINC001502334878 1070190710 /nfs/dbraw/zinc/19/07/10/1070190710.db2.gz UMBDKHBJYMVXPY-HSZRJFAPSA-N 2 1 466.634 1.611 20 30 JDEDMP CCN1CC[NH+]([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC[N@H+](C)CCOC)C2)CC1 ZINC001502334878 1070190722 /nfs/dbraw/zinc/19/07/22/1070190722.db2.gz UMBDKHBJYMVXPY-HSZRJFAPSA-N 2 1 466.634 1.611 20 30 JDEDMP CCN1CC[NH+]([C@@H]2CCN(c3nnc(-c4ccc(C#N)cc4)n3CC[N@@H+](C)CCOC)C2)CC1 ZINC001502334878 1070190742 /nfs/dbraw/zinc/19/07/42/1070190742.db2.gz UMBDKHBJYMVXPY-HSZRJFAPSA-N 2 1 466.634 1.611 20 30 JDEDMP C[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCOCC[NH+](C)C)C[C@H]1[NH+]1CCOCC1 ZINC001494237532 1070516445 /nfs/dbraw/zinc/51/64/45/1070516445.db2.gz ZUZRSRRIYXZRAI-SIKLNZKXSA-N 2 1 453.591 1.552 20 30 JDEDMP COCC[N@@H+](C)CCn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H](N2CC[NH+](C(C)C)CC2)C1 ZINC001504853996 1071759905 /nfs/dbraw/zinc/75/99/05/1071759905.db2.gz LILIRCJYWMAHEK-XMMPIXPASA-N 2 1 480.661 2.000 20 30 JDEDMP C[C@H](C#N)CN(C)c1nnc(CC[NH+]2CCN(c3ccccc3)CC2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001508428403 1073222593 /nfs/dbraw/zinc/22/25/93/1073222593.db2.gz VEEXFVPVMQFXSC-BWKNWUBXSA-N 2 1 466.634 1.305 20 30 JDEDMP CC(C)C[NH+]1CCN(c2nnc(COc3ccc(C#N)cc3)n2C[C@]2(O)CC[N@@H+](C)C2)CC1 ZINC001509434163 1073616082 /nfs/dbraw/zinc/61/60/82/1073616082.db2.gz SJXKQBLUQJLINM-DEOSSOPVSA-N 2 1 453.591 1.573 20 30 JDEDMP