smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000029164900 1073623141 /nfs/dbraw/zinc/62/31/41/1073623141.db2.gz STPDSLSKQSKBFS-UHFFFAOYSA-N 0 1 433.534 -0.151 20 30 IBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCC2(N3CCOCC3)CCCCC2)c1=O ZINC000428651063 1072962693 /nfs/dbraw/zinc/96/26/93/1072962693.db2.gz WXHDVGDLQIWLBW-UHFFFAOYSA-N 0 1 447.536 -0.305 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@]3(CNC(=O)C3)C2)CC1 ZINC000434744317 1071804205 /nfs/dbraw/zinc/80/42/05/1071804205.db2.gz HTPPHZGMKKCKHQ-FQEVSTJZSA-N 0 1 431.518 -0.397 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@@]3(CNC(=O)C3)C2)CC1 ZINC000434744318 1071804752 /nfs/dbraw/zinc/80/47/52/1071804752.db2.gz HTPPHZGMKKCKHQ-HXUWFJFHSA-N 0 1 431.518 -0.397 20 30 IBEDMN COC(=O)CC1(NCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCS(=O)(=O)CC1 ZINC000439268762 1072067927 /nfs/dbraw/zinc/06/79/27/1072067927.db2.gz FDVRCJCFYNAWAY-INIZCTEOSA-N 0 1 428.555 -0.221 20 30 IBEDMN COC(=O)CC1(NCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CCS(=O)(=O)CC1 ZINC000439268763 1072068011 /nfs/dbraw/zinc/06/80/11/1072068011.db2.gz FDVRCJCFYNAWAY-MRXNPFEDSA-N 0 1 428.555 -0.221 20 30 IBEDMN Cc1nc(CN2CCN(C(=O)C(=O)Nc3ncn(Cc4ccc(C#N)cc4)n3)CC2)n[nH]1 ZINC000440758821 1072236795 /nfs/dbraw/zinc/23/67/95/1072236795.db2.gz WIUKXEIUWVDWCB-UHFFFAOYSA-N 0 1 434.464 -0.093 20 30 IBEDMN Cc1cn(-c2ccc(C#N)cn2)nc1NC(=O)C(=O)N1CCN(Cc2n[nH]c(C)n2)CC1 ZINC000440763761 1072239116 /nfs/dbraw/zinc/23/91/16/1072239116.db2.gz SDRLXTMYLXDXPX-UHFFFAOYSA-N 0 1 434.464 0.157 20 30 IBEDMN CCOC(=O)CNC(=O)C1CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CC1 ZINC000441113044 1072747533 /nfs/dbraw/zinc/74/75/33/1072747533.db2.gz LQUIASMHSRVTOB-UHFFFAOYSA-N 0 1 446.508 -0.105 20 30 IBEDMN CN(C)CCN(Cc1cccc(C#N)c1)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000443466906 1072531101 /nfs/dbraw/zinc/53/11/01/1072531101.db2.gz POLDFBQXBYNZSE-UHFFFAOYSA-N 0 1 429.568 -0.256 20 30 IBEDMN CN(C)CCN(Cc1ccc(C#N)cc1)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000443514728 1072538084 /nfs/dbraw/zinc/53/80/84/1072538084.db2.gz IEYGHWOHHOTMJQ-UHFFFAOYSA-N 0 1 429.568 -0.256 20 30 IBEDMN CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)CC1(O)CCOCC1 ZINC000444752280 1072656684 /nfs/dbraw/zinc/65/66/84/1072656684.db2.gz HZXNVOHDXIMVSS-UHFFFAOYSA-N 0 1 436.534 -0.136 20 30 IBEDMN N#Cc1ccc(CN2CCCN(C(=O)CNS(=O)(=O)c3c[nH]c(C(N)=O)c3)CC2)cc1 ZINC000462033358 1073183749 /nfs/dbraw/zinc/18/37/49/1073183749.db2.gz SKACYUDIESWERF-UHFFFAOYSA-N 0 1 444.517 -0.002 20 30 IBEDMN C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(S(=O)(=O)NCCN(C)C)c2)C1=O ZINC000462756936 1072475015 /nfs/dbraw/zinc/47/50/15/1072475015.db2.gz WNBLSKLGAPYBGJ-UHFFFAOYSA-N 0 1 437.478 -0.558 20 30 IBEDMN CC[C@@H](CO)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000464760608 1072554905 /nfs/dbraw/zinc/55/49/05/1072554905.db2.gz IZERSQSEIAMJGO-IBGZPJMESA-N 0 1 449.577 -0.220 20 30 IBEDMN CC[C@H](CO)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000464760609 1072555048 /nfs/dbraw/zinc/55/50/48/1072555048.db2.gz IZERSQSEIAMJGO-LJQANCHMSA-N 0 1 449.577 -0.220 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@]3(CNC(=O)C3)C2)CC1 ZINC000464799808 1072555950 /nfs/dbraw/zinc/55/59/50/1072555950.db2.gz AMAOIAOTYUUCGU-NRFANRHFSA-N 0 1 445.545 -0.007 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@@]3(CNC(=O)C3)C2)CC1 ZINC000464799809 1072556055 /nfs/dbraw/zinc/55/60/55/1072556055.db2.gz AMAOIAOTYUUCGU-OAQYLSRUSA-N 0 1 445.545 -0.007 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC3(CNC(=O)C3)CC2)CC1 ZINC000466923526 1071307285 /nfs/dbraw/zinc/30/72/85/1071307285.db2.gz LFBSLJPQXUHZRO-UHFFFAOYSA-N 0 1 445.545 -0.007 20 30 IBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC([C@]4(C)NC(=O)NC4=O)CC3)CC2)o1 ZINC000471042101 1074677611 /nfs/dbraw/zinc/67/76/11/1074677611.db2.gz UDNBLHAOVCYADG-FQEVSTJZSA-N 0 1 429.481 -0.187 20 30 IBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC([C@@]4(C)NC(=O)NC4=O)CC3)CC2)o1 ZINC000471042102 1074677665 /nfs/dbraw/zinc/67/76/65/1074677665.db2.gz UDNBLHAOVCYADG-HXUWFJFHSA-N 0 1 429.481 -0.187 20 30 IBEDMN Cc1nn(C)c(N2CCN(C(=O)C(=O)Nc3ccc4[nH]nc(C(N)=O)c4c3)CC2)c1C#N ZINC000472869373 1071340491 /nfs/dbraw/zinc/34/04/91/1071340491.db2.gz JPXGJXDEKZZEOP-UHFFFAOYSA-N 0 1 435.448 -0.137 20 30 IBEDMN C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H](c3[nH]ncc3C(=O)NCCOC)C2)C1=O ZINC000473276716 1071530367 /nfs/dbraw/zinc/53/03/67/1071530367.db2.gz LOSMLJMXSZRIFU-CYBMUJFWSA-N 0 1 446.464 -0.531 20 30 IBEDMN C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H](c3[nH]ncc3C(=O)NCCOC)C2)C1=O ZINC000473276717 1071530397 /nfs/dbraw/zinc/53/03/97/1071530397.db2.gz LOSMLJMXSZRIFU-ZDUSSCGKSA-N 0 1 446.464 -0.531 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCn3c(=O)[nH]nc3C2)CC1 ZINC000475090911 1072590469 /nfs/dbraw/zinc/59/04/69/1072590469.db2.gz AZZSEPKFJIAFIM-UHFFFAOYSA-N 0 1 431.478 -0.796 20 30 IBEDMN C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)C1=O ZINC000501449499 1071657785 /nfs/dbraw/zinc/65/77/85/1071657785.db2.gz TXTKPINMVRJGNZ-DLBZAZTESA-N 0 1 439.472 -0.322 20 30 IBEDMN C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CC[N@H+]2C3)C1=O ZINC000501449499 1071657780 /nfs/dbraw/zinc/65/77/80/1071657780.db2.gz TXTKPINMVRJGNZ-DLBZAZTESA-N 0 1 439.472 -0.322 20 30 IBEDMN C[C@H](O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H](C)C1 ZINC000501971963 1071672858 /nfs/dbraw/zinc/67/28/58/1071672858.db2.gz DXAWBIJLBZNABI-MSOLQXFVSA-N 0 1 449.577 -0.222 20 30 IBEDMN C[C@@H](O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H](C)C1 ZINC000501971966 1071672685 /nfs/dbraw/zinc/67/26/85/1071672685.db2.gz DXAWBIJLBZNABI-QZTJIDSGSA-N 0 1 449.577 -0.222 20 30 IBEDMN C[C@H](O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H](C)C1 ZINC000501971967 1071672872 /nfs/dbraw/zinc/67/28/72/1071672872.db2.gz DXAWBIJLBZNABI-ROUUACIJSA-N 0 1 449.577 -0.222 20 30 IBEDMN C[C@@H](O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H](C)C1 ZINC000501971969 1071672813 /nfs/dbraw/zinc/67/28/13/1071672813.db2.gz DXAWBIJLBZNABI-ZWKOTPCHSA-N 0 1 449.577 -0.222 20 30 IBEDMN CS(=O)(=O)NCC1CCN(CC#CCN2CCC(CNS(C)(=O)=O)CC2)CC1 ZINC000510168401 1070850780 /nfs/dbraw/zinc/85/07/80/1070850780.db2.gz IPQFAHAFAUWHHL-UHFFFAOYSA-N 0 1 434.628 -0.488 20 30 IBEDMN C=CCNC(=O)CN1CCN(C(=O)c2ccc(-n3[nH]c(CC(=O)OC)cc3=O)cc2)CC1 ZINC000512709679 1071559721 /nfs/dbraw/zinc/55/97/21/1071559721.db2.gz DJLMPHQFKGVSKZ-UHFFFAOYSA-N 0 1 441.488 -0.059 20 30 IBEDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000515565433 1071897204 /nfs/dbraw/zinc/89/72/04/1071897204.db2.gz ZMVSFSXPJZCUCE-UHFFFAOYSA-N 0 1 437.522 -0.914 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCCCN2CCC[C@H]2C(N)=O)CC1 ZINC000518085971 1072026737 /nfs/dbraw/zinc/02/67/37/1072026737.db2.gz RCCYMACOVRTDRL-KRWDZBQOSA-N 0 1 448.549 -0.086 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NCCCN2CCC[C@@H]2C(N)=O)CC1 ZINC000518085976 1072026699 /nfs/dbraw/zinc/02/66/99/1072026699.db2.gz RCCYMACOVRTDRL-QGZVFWFLSA-N 0 1 448.549 -0.086 20 30 IBEDMN C=CCN1C(=O)C(=O)N(CC(=O)NCCCCN2CCN(c3ncccn3)CC2)C1=O ZINC000521493712 1072449452 /nfs/dbraw/zinc/44/94/52/1072449452.db2.gz KIZZOWSZNPQXOY-UHFFFAOYSA-N 0 1 429.481 -0.528 20 30 IBEDMN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000521684896 1072459719 /nfs/dbraw/zinc/45/97/19/1072459719.db2.gz WXIPUCRDFIBUFC-GOSISDBHSA-N 0 1 448.549 -0.086 20 30 IBEDMN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000521684897 1072459981 /nfs/dbraw/zinc/45/99/81/1072459981.db2.gz WXIPUCRDFIBUFC-SFHVURJKSA-N 0 1 448.549 -0.086 20 30 IBEDMN CNC(=O)[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000522081058 1072494703 /nfs/dbraw/zinc/49/47/03/1072494703.db2.gz OLXRWGQPKLIQIZ-KRWDZBQOSA-N 0 1 433.534 -0.151 20 30 IBEDMN CNC(=O)[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000522081059 1072494897 /nfs/dbraw/zinc/49/48/97/1072494897.db2.gz OLXRWGQPKLIQIZ-QGZVFWFLSA-N 0 1 433.534 -0.151 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC(OCCO)CC2)CC1 ZINC000533803626 1072962645 /nfs/dbraw/zinc/96/26/45/1072962645.db2.gz WLPOKMOXYRWTEX-UHFFFAOYSA-N 0 1 436.534 -0.136 20 30 IBEDMN C=CCN1C(=O)C(=O)N(CC(=O)N(CCN(CC)CC)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000533831937 1072963589 /nfs/dbraw/zinc/96/35/89/1072963589.db2.gz LEEOILVPIRZUCO-AWEZNQCLSA-N 0 1 428.511 -0.679 20 30 IBEDMN C=CCN1C(=O)C(=O)N(CC(=O)N(CCN(CC)CC)[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000533831938 1072963743 /nfs/dbraw/zinc/96/37/43/1072963743.db2.gz LEEOILVPIRZUCO-CQSZACIVSA-N 0 1 428.511 -0.679 20 30 IBEDMN CN(CCCc1[nH]nc(N)c1C#N)CC(=O)N1CCN(c2ncnc3c2cnn3C)CC1 ZINC000536342755 1072288863 /nfs/dbraw/zinc/28/88/63/1072288863.db2.gz KQUOSUBSJGXSAV-UHFFFAOYSA-N 0 1 437.512 -0.247 20 30 IBEDMN Cc1cc(NC(=O)CN2CCN(C(=O)C(=O)N=c3[nH]n(C(C)(C)C)cc3C#N)CC2)no1 ZINC000536925020 1072968953 /nfs/dbraw/zinc/96/89/53/1072968953.db2.gz JNGBMDUBDURIBD-UHFFFAOYSA-N 0 1 442.480 -0.629 20 30 IBEDMN Cc1cc(NC(=O)CN2CCN(C(=O)C(=O)N=c3[nH]n(C(C)C)cc3C#N)CC2)no1 ZINC000539138245 1071061163 /nfs/dbraw/zinc/06/11/63/1071061163.db2.gz IVPABMZLEZAQEJ-UHFFFAOYSA-N 0 1 428.453 -0.803 20 30 IBEDMN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(O)(CN2CCOCC2)CC1 ZINC000541440452 1072540820 /nfs/dbraw/zinc/54/08/20/1072540820.db2.gz VGVHOHNXQOYENJ-INIZCTEOSA-N 0 1 436.534 -0.089 20 30 IBEDMN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCC(O)(CN2CCOCC2)CC1 ZINC000541440453 1072540964 /nfs/dbraw/zinc/54/09/64/1072540964.db2.gz VGVHOHNXQOYENJ-MRXNPFEDSA-N 0 1 436.534 -0.089 20 30 IBEDMN CN(CC(=O)N1CCC(O)(CN2CCOCC2)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000543295551 1072089085 /nfs/dbraw/zinc/08/90/85/1072089085.db2.gz IJMNDOCPFSGLAR-UHFFFAOYSA-N 0 1 436.534 -0.136 20 30 IBEDMN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(O)(CN2CCOCC2)CC1 ZINC000543296213 1073212240 /nfs/dbraw/zinc/21/22/40/1073212240.db2.gz BNIUOIWOXQKERL-INIZCTEOSA-N 0 1 436.534 -0.089 20 30 IBEDMN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCC(O)(CN2CCOCC2)CC1 ZINC000543296214 1072089012 /nfs/dbraw/zinc/08/90/12/1072089012.db2.gz BNIUOIWOXQKERL-MRXNPFEDSA-N 0 1 436.534 -0.089 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@@H](OCCO)C2)CC1 ZINC000547749649 1070834961 /nfs/dbraw/zinc/83/49/61/1070834961.db2.gz ADXQJNSKLBZFPK-GOSISDBHSA-N 0 1 436.534 -0.136 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC[C@H](OCCO)C2)CC1 ZINC000547749650 1070836122 /nfs/dbraw/zinc/83/61/22/1070836122.db2.gz ADXQJNSKLBZFPK-SFHVURJKSA-N 0 1 436.534 -0.136 20 30 IBEDMN CC(C)[C@H](CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1CCN(C)CC1 ZINC000550380866 1072282135 /nfs/dbraw/zinc/28/21/35/1072282135.db2.gz BQGUMYJWCAJPPR-IBGZPJMESA-N 0 1 427.553 -0.010 20 30 IBEDMN CC(C)[C@@H](CNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1CCN(C)CC1 ZINC000550380867 1072282322 /nfs/dbraw/zinc/28/23/22/1072282322.db2.gz BQGUMYJWCAJPPR-LJQANCHMSA-N 0 1 427.553 -0.010 20 30 IBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](c2cccc(OC)c2)N(C)C)CC1 ZINC000550407148 1072287385 /nfs/dbraw/zinc/28/73/85/1072287385.db2.gz WKRKNCPLGIQFIO-IBGZPJMESA-N 0 1 431.537 -0.140 20 30 IBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](c2cccc(OC)c2)N(C)C)CC1 ZINC000550407165 1072287365 /nfs/dbraw/zinc/28/73/65/1072287365.db2.gz WKRKNCPLGIQFIO-LJQANCHMSA-N 0 1 431.537 -0.140 20 30 IBEDMN Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@H]3CN(CC(C)C)CCO3)CC2)c1C#N ZINC000550457249 1072420028 /nfs/dbraw/zinc/42/00/28/1072420028.db2.gz BKLVIKPFQXQUBJ-KRWDZBQOSA-N 0 1 431.541 -0.278 20 30 IBEDMN Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@H]3CN(CC(C)C)CCO3)CC2)c1C#N ZINC000550457250 1072420118 /nfs/dbraw/zinc/42/01/18/1072420118.db2.gz BKLVIKPFQXQUBJ-QGZVFWFLSA-N 0 1 431.541 -0.278 20 30 IBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(Cc3ccccn3)CC2)CC1 ZINC000550555111 1072523607 /nfs/dbraw/zinc/52/36/07/1072523607.db2.gz YCFTZLLNKBQMHI-UHFFFAOYSA-N 0 1 428.537 -0.391 20 30 IBEDMN COC(=O)c1cn([C@H]2CCN(CC#CCN3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393807 1073083171 /nfs/dbraw/zinc/08/31/71/1073083171.db2.gz QITGHDBBKOZKNR-HOTGVXAUSA-N 0 1 442.480 -0.360 20 30 IBEDMN COC(=O)c1cn([C@@H]2CCN(CC#CCN3CC[C@@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393808 1073083112 /nfs/dbraw/zinc/08/31/12/1073083112.db2.gz QITGHDBBKOZKNR-HZPDHXFCSA-N 0 1 442.480 -0.360 20 30 IBEDMN CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCc1cccnc1N1CCN(C)CC1 ZINC000552317657 1073356920 /nfs/dbraw/zinc/35/69/20/1073356920.db2.gz WKBFHCJTLOPQHI-UHFFFAOYSA-N 0 1 439.524 -0.282 20 30 IBEDMN CN1CCN(C)[C@@H](CNC(=O)C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 ZINC000554042386 1073140866 /nfs/dbraw/zinc/14/08/66/1073140866.db2.gz SESRWXKGPJDIOL-HNNXBMFYSA-N 0 1 441.492 -0.183 20 30 IBEDMN CN1CCN(C)[C@H](CNC(=O)C(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)C1 ZINC000554042387 1073141050 /nfs/dbraw/zinc/14/10/50/1073141050.db2.gz SESRWXKGPJDIOL-OAHLLOKOSA-N 0 1 441.492 -0.183 20 30 IBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2(CN3CCOCC3)CCCCC2)CC1 ZINC000554661114 1073331785 /nfs/dbraw/zinc/33/17/85/1073331785.db2.gz WDNUCMIIUVUGTB-UHFFFAOYSA-N 0 1 449.596 -0.168 20 30 IBEDMN Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@H](C(C)C)N3CCN(C)CC3)CC2)c1C#N ZINC000555922260 1073392163 /nfs/dbraw/zinc/39/21/63/1073392163.db2.gz SFHJYABGENZQRT-IBGZPJMESA-N 0 1 444.584 -0.363 20 30 IBEDMN Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@H](C(C)C)N3CCN(C)CC3)CC2)c1C#N ZINC000555922274 1073392093 /nfs/dbraw/zinc/39/20/93/1073392093.db2.gz SFHJYABGENZQRT-LJQANCHMSA-N 0 1 444.584 -0.363 20 30 IBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NCC2(N3CCSCC3)CCCC2)CC1 ZINC000556305302 1072842025 /nfs/dbraw/zinc/84/20/25/1072842025.db2.gz XEYHXBWZALHMKW-UHFFFAOYSA-N 0 1 437.610 -0.089 20 30 IBEDMN C=CCn1c(=O)[nH]nc1S(=O)(=O)CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000556411300 1072857252 /nfs/dbraw/zinc/85/72/52/1072857252.db2.gz ALFQUMIKWZVEBV-CYBMUJFWSA-N 0 1 432.524 -0.098 20 30 IBEDMN C=CCn1c(=O)[nH]nc1S(=O)(=O)CC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000556411306 1072857102 /nfs/dbraw/zinc/85/71/02/1072857102.db2.gz ALFQUMIKWZVEBV-ZDUSSCGKSA-N 0 1 432.524 -0.098 20 30 IBEDMN C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCCCCN2CCN(c3ncccn3)CC2)C1=O ZINC000557701460 1074707923 /nfs/dbraw/zinc/70/79/23/1074707923.db2.gz NTOPOQJNLMSHBY-GOSISDBHSA-N 0 1 443.552 -0.260 20 30 IBEDMN C=CCN1CC[C@H](N(C)C(=O)C(=O)NCCCCN2CCN(c3ncccn3)CC2)C1=O ZINC000557701471 1074707904 /nfs/dbraw/zinc/70/79/04/1074707904.db2.gz NTOPOQJNLMSHBY-SFHVURJKSA-N 0 1 443.552 -0.260 20 30 IBEDMN CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCc1ccc(N2CCN(C)CC2)nc1 ZINC000559561561 1072195990 /nfs/dbraw/zinc/19/59/90/1072195990.db2.gz HMFXILMKIFPCPI-UHFFFAOYSA-N 0 1 439.524 -0.282 20 30 IBEDMN CC(C)[C@H](CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)N1CCN(C)CC1 ZINC000559611224 1072202546 /nfs/dbraw/zinc/20/25/46/1072202546.db2.gz AYUHDJKECNUDIV-IBGZPJMESA-N 0 1 427.553 -0.010 20 30 IBEDMN CC(C)[C@@H](CNC(=O)C(=O)N1CCN(c2ncccc2C#N)CC1)N1CCN(C)CC1 ZINC000559611225 1072202731 /nfs/dbraw/zinc/20/27/31/1072202731.db2.gz AYUHDJKECNUDIV-LJQANCHMSA-N 0 1 427.553 -0.010 20 30 IBEDMN CC(C)[C@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)N1CCN(C)CC1 ZINC000559611485 1072202001 /nfs/dbraw/zinc/20/20/01/1072202001.db2.gz CXCKWHMWLOLWNA-IBGZPJMESA-N 0 1 427.553 -0.010 20 30 IBEDMN CC(C)[C@@H](CNC(=O)C(=O)N1CCN(c2ccc(C#N)cn2)CC1)N1CCN(C)CC1 ZINC000559611487 1071075827 /nfs/dbraw/zinc/07/58/27/1071075827.db2.gz CXCKWHMWLOLWNA-LJQANCHMSA-N 0 1 427.553 -0.010 20 30 IBEDMN CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCc1ccnc(N2CCN(C)CC2)c1 ZINC000559684739 1073356796 /nfs/dbraw/zinc/35/67/96/1073356796.db2.gz DQAFAEYEAHSUEY-UHFFFAOYSA-N 0 1 439.524 -0.282 20 30 IBEDMN CN(CC(=O)NC1CCN([C@@H]2CCN(C)C2=O)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000560530580 1072240744 /nfs/dbraw/zinc/24/07/44/1072240744.db2.gz RQBUTKLCSUXVNF-GOSISDBHSA-N 0 1 433.534 -0.010 20 30 IBEDMN CN(CC(=O)NC1CCN([C@H]2CCN(C)C2=O)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000560530581 1072240494 /nfs/dbraw/zinc/24/04/94/1072240494.db2.gz RQBUTKLCSUXVNF-SFHVURJKSA-N 0 1 433.534 -0.010 20 30 IBEDMN CN(C)CCCN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000561575719 1072285193 /nfs/dbraw/zinc/28/51/93/1072285193.db2.gz ZMURCGXZCZPLNV-INIZCTEOSA-N 0 1 442.563 -0.196 20 30 IBEDMN CN(C)CCCN(C(=O)CNS(=O)(=O)c1ccc(C#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000561575720 1072285215 /nfs/dbraw/zinc/28/52/15/1072285215.db2.gz ZMURCGXZCZPLNV-MRXNPFEDSA-N 0 1 442.563 -0.196 20 30 IBEDMN COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000570862335 1072452784 /nfs/dbraw/zinc/45/27/84/1072452784.db2.gz MAATXJSITISJSH-UHFFFAOYSA-N 0 1 425.467 -0.122 20 30 IBEDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)CNS(=O)(=O)c1cccc(C#N)c1 ZINC000574802178 1072503201 /nfs/dbraw/zinc/50/32/01/1072503201.db2.gz ZFYLXSDEZGPUNX-UHFFFAOYSA-N 0 1 437.522 -0.914 20 30 IBEDMN CC(C)[C@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)N1CCN(C)CC1 ZINC000575351006 1072507491 /nfs/dbraw/zinc/50/74/91/1072507491.db2.gz YUVAGTGZJQTPJN-IBGZPJMESA-N 0 1 427.553 -0.010 20 30 IBEDMN CC(C)[C@@H](CNC(=O)C(=O)N1CCN(c2cccc(C#N)n2)CC1)N1CCN(C)CC1 ZINC000575351007 1072507417 /nfs/dbraw/zinc/50/74/17/1072507417.db2.gz YUVAGTGZJQTPJN-LJQANCHMSA-N 0 1 427.553 -0.010 20 30 IBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CCN(Cc3ccncc3)CC2)CC1 ZINC000577514410 1072542634 /nfs/dbraw/zinc/54/26/34/1072542634.db2.gz QPBGIIYWTRAJOY-UHFFFAOYSA-N 0 1 428.537 -0.391 20 30 IBEDMN C=CCN1CC[C@H](N(C)C(=O)C(=O)NCC2CCN(CC(=O)NC(C)(C)C)CC2)C1=O ZINC000582571294 1071098650 /nfs/dbraw/zinc/09/86/50/1071098650.db2.gz XMMKAZUWSKOMHL-KRWDZBQOSA-N 0 1 435.569 -0.025 20 30 IBEDMN C=CCN1CC[C@@H](N(C)C(=O)C(=O)NCC2CCN(CC(=O)NC(C)(C)C)CC2)C1=O ZINC000582571295 1071098528 /nfs/dbraw/zinc/09/85/28/1071098528.db2.gz XMMKAZUWSKOMHL-QGZVFWFLSA-N 0 1 435.569 -0.025 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC(CC(N)=O)CC2)CC1 ZINC000603684593 1072300134 /nfs/dbraw/zinc/30/01/34/1072300134.db2.gz LLVPSNHFKKIVGD-UHFFFAOYSA-N 0 1 433.534 -0.021 20 30 IBEDMN CC(C)(O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000609075368 1072440845 /nfs/dbraw/zinc/44/08/45/1072440845.db2.gz UAMDMCGNKUODOP-UHFFFAOYSA-N 0 1 449.577 -0.220 20 30 IBEDMN Cc1ccc(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)cc1S(=O)(=O)NCC#N ZINC000609668171 1072590421 /nfs/dbraw/zinc/59/04/21/1072590421.db2.gz HUBZMCXHJXBQIK-GOSISDBHSA-N 0 1 435.550 -0.067 20 30 IBEDMN Cc1ccc(C(=O)N[C@H]2CCN(CCN3CCOCC3)C2)cc1S(=O)(=O)NCC#N ZINC000609668172 1072971161 /nfs/dbraw/zinc/97/11/61/1072971161.db2.gz HUBZMCXHJXBQIK-SFHVURJKSA-N 0 1 435.550 -0.067 20 30 IBEDMN CC(C)(CO)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000609845847 1072976193 /nfs/dbraw/zinc/97/61/93/1072976193.db2.gz IONPVKYBKAUNSW-UHFFFAOYSA-N 0 1 449.577 -0.220 20 30 IBEDMN C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000610684697 1071027591 /nfs/dbraw/zinc/02/75/91/1071027591.db2.gz BFUKBBJMSUESAA-MSOLQXFVSA-N 0 1 428.541 -0.025 20 30 IBEDMN C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000610684698 1071027865 /nfs/dbraw/zinc/02/78/65/1071027865.db2.gz BFUKBBJMSUESAA-QZTJIDSGSA-N 0 1 428.541 -0.025 20 30 IBEDMN C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000610684699 1071027675 /nfs/dbraw/zinc/02/76/75/1071027675.db2.gz BFUKBBJMSUESAA-ROUUACIJSA-N 0 1 428.541 -0.025 20 30 IBEDMN C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000610684700 1071027820 /nfs/dbraw/zinc/02/78/20/1071027820.db2.gz BFUKBBJMSUESAA-ZWKOTPCHSA-N 0 1 428.541 -0.025 20 30 IBEDMN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000610808498 1071041285 /nfs/dbraw/zinc/04/12/85/1071041285.db2.gz FIGUVHDIHWBLLN-AEFFLSMTSA-N 0 1 435.550 -0.252 20 30 IBEDMN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000610808499 1071041022 /nfs/dbraw/zinc/04/10/22/1071041022.db2.gz FIGUVHDIHWBLLN-FUHWJXTLSA-N 0 1 435.550 -0.252 20 30 IBEDMN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000610808500 1071041891 /nfs/dbraw/zinc/04/18/91/1071041891.db2.gz FIGUVHDIHWBLLN-SJLPKXTDSA-N 0 1 435.550 -0.252 20 30 IBEDMN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000610808501 1071041660 /nfs/dbraw/zinc/04/16/60/1071041660.db2.gz FIGUVHDIHWBLLN-WMZOPIPTSA-N 0 1 435.550 -0.252 20 30 IBEDMN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000610808502 1071041792 /nfs/dbraw/zinc/04/17/92/1071041792.db2.gz FPSRERCXTGLWCJ-AEFFLSMTSA-N 0 1 435.550 -0.252 20 30 IBEDMN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000610808503 1071041761 /nfs/dbraw/zinc/04/17/61/1071041761.db2.gz FPSRERCXTGLWCJ-FUHWJXTLSA-N 0 1 435.550 -0.252 20 30 IBEDMN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCN(CCN2CCOCC2)C1 ZINC000610808504 1071041720 /nfs/dbraw/zinc/04/17/20/1071041720.db2.gz FPSRERCXTGLWCJ-SJLPKXTDSA-N 0 1 435.550 -0.252 20 30 IBEDMN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@H]1CCN(CCN2CCOCC2)C1 ZINC000610808505 1071041917 /nfs/dbraw/zinc/04/19/17/1071041917.db2.gz FPSRERCXTGLWCJ-WMZOPIPTSA-N 0 1 435.550 -0.252 20 30 IBEDMN CC1(C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCN1CCO ZINC000614920125 1072955891 /nfs/dbraw/zinc/95/58/91/1072955891.db2.gz DYGDSAHEXZDTLB-UHFFFAOYSA-N 0 1 449.577 -0.220 20 30 IBEDMN Cc1nn(C)c(N2CCN(C(=O)N[C@@H]3CCN(CCN4CCOCC4)C3)CC2)c1C#N ZINC000615955262 1072995067 /nfs/dbraw/zinc/99/50/67/1072995067.db2.gz FSLWBXXKEZQFNT-GOSISDBHSA-N 0 1 430.557 -0.162 20 30 IBEDMN Cc1nn(C)c(N2CCN(C(=O)N[C@H]3CCN(CCN4CCOCC4)C3)CC2)c1C#N ZINC000615955263 1072995277 /nfs/dbraw/zinc/99/52/77/1072995277.db2.gz FSLWBXXKEZQFNT-SFHVURJKSA-N 0 1 430.557 -0.162 20 30 IBEDMN COC1(CO)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 ZINC000618551024 1073019417 /nfs/dbraw/zinc/01/94/17/1073019417.db2.gz MFXZBIUYCYDWHU-UHFFFAOYSA-N 0 1 436.534 -0.136 20 30 IBEDMN O=C(NC1CC1)[C@H](O)C1CCN(CC#CCN2CCC([C@@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243503 1073047757 /nfs/dbraw/zinc/04/77/57/1073047757.db2.gz RCLUFTCAEWGCGX-FGZHOGPDSA-N 0 1 446.592 -0.307 20 30 IBEDMN O=C(NC1CC1)[C@@H](O)C1CCN(CC#CCN2CCC([C@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243506 1073047615 /nfs/dbraw/zinc/04/76/15/1073047615.db2.gz RCLUFTCAEWGCGX-VXKWHMMOSA-N 0 1 446.592 -0.307 20 30 IBEDMN C#CCNC(=O)CN1CCN(C(=O)c2ccc(-n3[nH]c(CC(=O)OC)cc3=O)cc2)CC1 ZINC000728533162 1071134217 /nfs/dbraw/zinc/13/42/17/1071134217.db2.gz BXIHDEJOMYRMCH-UHFFFAOYSA-N 0 1 439.472 -0.612 20 30 IBEDMN N#CC(C(=O)N1CCS(=O)(=O)CC1)=C(O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1 ZINC000732909462 1073437887 /nfs/dbraw/zinc/43/78/87/1073437887.db2.gz ARWXHSHISQTMQU-DZGCQCFKSA-N 0 1 435.437 -0.788 20 30 IBEDMN N#CC(C(=O)N1CCS(=O)(=O)CC1)=C(O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1 ZINC000732909463 1073437796 /nfs/dbraw/zinc/43/77/96/1073437796.db2.gz ARWXHSHISQTMQU-HIFRSBDPSA-N 0 1 435.437 -0.788 20 30 IBEDMN N#CC(C(=O)N1CCS(=O)(=O)CC1)=C(O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1 ZINC000732909464 1073437845 /nfs/dbraw/zinc/43/78/45/1073437845.db2.gz ARWXHSHISQTMQU-UKRRQHHQSA-N 0 1 435.437 -0.788 20 30 IBEDMN N#CC(C(=O)N1CCS(=O)(=O)CC1)=C(O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1 ZINC000732909465 1073437781 /nfs/dbraw/zinc/43/77/81/1073437781.db2.gz ARWXHSHISQTMQU-ZFWWWQNUSA-N 0 1 435.437 -0.788 20 30 IBEDMN CN(C)CCCN(C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000733367179 1073446402 /nfs/dbraw/zinc/44/64/02/1073446402.db2.gz JFXXHWPKFATAAO-AWEZNQCLSA-N 0 1 442.563 -0.308 20 30 IBEDMN CN(C)CCCN(C(=O)C/N=C1/NS(=O)(=O)c2ccccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000733367182 1073446702 /nfs/dbraw/zinc/44/67/02/1073446702.db2.gz JFXXHWPKFATAAO-CQSZACIVSA-N 0 1 442.563 -0.308 20 30 IBEDMN C#CCNC(=O)CN1CCN(C(=O)c2cc(NS(C)(=O)=O)c(OC)c(OC)c2)CC1 ZINC000742634697 1073545332 /nfs/dbraw/zinc/54/53/32/1073545332.db2.gz UBEJRJQQYSKZRE-UHFFFAOYSA-N 0 1 438.506 -0.418 20 30 IBEDMN Cn1c(C=NNc2ccccc2S(=O)(=O)N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000745200542 1073571976 /nfs/dbraw/zinc/57/19/76/1073571976.db2.gz HYVKONJHZSTQRZ-UHFFFAOYSA-N 0 1 447.477 -0.161 20 30 IBEDMN C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2O)CC1 ZINC000745993992 1073581641 /nfs/dbraw/zinc/58/16/41/1073581641.db2.gz QBFSRYFQMCXECH-UHFFFAOYSA-N 0 1 434.518 -0.316 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(CCCCO)CC2)CC1 ZINC000746487758 1073628080 /nfs/dbraw/zinc/62/80/80/1073628080.db2.gz JMVMZNNHKDANCT-UHFFFAOYSA-N 0 1 449.577 -0.219 20 30 IBEDMN C#CCN1CCN(C(=O)CN2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)CC1 ZINC000746498965 1073657510 /nfs/dbraw/zinc/65/75/10/1073657510.db2.gz AOFXHXGRTRLSEE-UHFFFAOYSA-N 0 1 447.561 -0.238 20 30 IBEDMN C#CCNC(=O)C1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000747824800 1074000574 /nfs/dbraw/zinc/00/05/74/1074000574.db2.gz SJZPWOXLBBLVKV-UHFFFAOYSA-N 0 1 432.546 -0.019 20 30 IBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2N2CCN(C)CC2)CC1 ZINC000749666416 1072850430 /nfs/dbraw/zinc/85/04/30/1072850430.db2.gz KAHTUKPASQLNRZ-UHFFFAOYSA-N 0 1 428.537 -0.177 20 30 IBEDMN CN1CCN(S(=O)(=O)c2ccc([N-][NH+]=Cc3c(N)n(C)c(=O)n(C)c3=O)cc2)CC1 ZINC000749815275 1072856661 /nfs/dbraw/zinc/85/66/61/1072856661.db2.gz MNUXDFIVLSNQBD-UHFFFAOYSA-N 0 1 435.510 -0.952 20 30 IBEDMN O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCC(O)(CN2CCOCC2)CC1 ZINC000752738322 1072887338 /nfs/dbraw/zinc/88/73/38/1072887338.db2.gz GBSFFCCGCZVTEZ-UHFFFAOYSA-N 0 1 436.534 -0.199 20 30 IBEDMN C#CCNC(=O)CN1CCN(C[C@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000754028444 1072897807 /nfs/dbraw/zinc/89/78/07/1072897807.db2.gz WQKOHTBOMFXRSE-NRFANRHFSA-N 0 1 429.565 -0.455 20 30 IBEDMN C#CCNC(=O)CN1CCN(C[C@@H](O)CN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000754028448 1072897579 /nfs/dbraw/zinc/89/75/79/1072897579.db2.gz WQKOHTBOMFXRSE-OAQYLSRUSA-N 0 1 429.565 -0.455 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2c(-n3ccnc3)nc3ccccn23)c(=O)n(C)c1=O ZINC000755803632 1072919500 /nfs/dbraw/zinc/91/95/00/1072919500.db2.gz GXACZCPKKSMPGZ-UHFFFAOYSA-N 0 1 428.434 -0.770 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc(O)cc(Br)c2O)c(=O)n(C)c1=O ZINC000755803854 1072919646 /nfs/dbraw/zinc/91/96/46/1072919646.db2.gz KBZNGKDFAPZLGN-UHFFFAOYSA-N 0 1 433.240 -0.430 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2nc3ccccn3c2Br)c(=O)n(C)c1=O ZINC000755804986 1072919627 /nfs/dbraw/zinc/91/96/27/1072919627.db2.gz PSYSZCWEUFUTPM-UHFFFAOYSA-N 0 1 441.267 -0.193 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cn(-c3ccc(F)cc3Cl)nn2)c(=O)n(C)c1=O ZINC000755805411 1072919600 /nfs/dbraw/zinc/91/96/00/1072919600.db2.gz UTSBSFRHRCOULD-UHFFFAOYSA-N 0 1 441.832 -0.230 20 30 IBEDMN COc1ccc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(Br)c1O ZINC000761010761 1072251680 /nfs/dbraw/zinc/25/16/80/1072251680.db2.gz CXJLYYVYEZXGDE-UHFFFAOYSA-N 0 1 447.267 -0.127 20 30 IBEDMN C#CCNS(=O)(=O)N1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1 ZINC000761031271 1072255460 /nfs/dbraw/zinc/25/54/60/1072255460.db2.gz PITZURHWQCSHQV-UHFFFAOYSA-N 0 1 441.598 -0.777 20 30 IBEDMN CC(Cn1cc(Br)ccc1=O)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000761828970 1072664034 /nfs/dbraw/zinc/66/40/34/1072664034.db2.gz XOWJPQXJLYKLJJ-UHFFFAOYSA-N 0 1 446.283 -0.637 20 30 IBEDMN CN(CCCNC(=O)CON=C(N)c1ccc(N2CCC(O)CC2)cc1)S(C)(=O)=O ZINC000762767667 1072705241 /nfs/dbraw/zinc/70/52/41/1072705241.db2.gz ILJJIXPGTXWLTE-UHFFFAOYSA-N 0 1 441.554 -0.318 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)CCc2nc[nH]n2)CC1 ZINC000764004406 1073067076 /nfs/dbraw/zinc/06/70/76/1073067076.db2.gz INQCKRUQCXHAGA-UHFFFAOYSA-N 0 1 432.462 -0.315 20 30 IBEDMN Cc1nn2c(C=NNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)c(C(C)C)nc2s1 ZINC000766717979 1073601569 /nfs/dbraw/zinc/60/15/69/1073601569.db2.gz XSGYNFJMSOXZNA-UHFFFAOYSA-N 0 1 425.496 -0.068 20 30 IBEDMN Cc1nn(CC(=O)OC(C)C)c(C)c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000768367809 1073638305 /nfs/dbraw/zinc/63/83/05/1073638305.db2.gz SIOYTUOPMYLUIX-UHFFFAOYSA-N 0 1 440.482 -0.839 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(S(=O)(=O)N(CC)CC)CC1)c1cc[nH]n1 ZINC000770818148 1073669178 /nfs/dbraw/zinc/66/91/78/1073669178.db2.gz DMEBWJFOQORXEI-UHFFFAOYSA-N 0 1 444.514 -0.576 20 30 IBEDMN CCOC(=O)CON=C(C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C)c1ccn[nH]1 ZINC000770822289 1073669291 /nfs/dbraw/zinc/66/92/91/1073669291.db2.gz PIPPWBLMJMJAFK-UHFFFAOYSA-N 0 1 429.393 -0.722 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(c2cc(C)nc3ncnn32)CC1)c1cc[nH]n1 ZINC000770824741 1073669241 /nfs/dbraw/zinc/66/92/41/1073669241.db2.gz REGFRZYFNMLHQN-UHFFFAOYSA-N 0 1 441.452 -0.212 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000771888535 1073687282 /nfs/dbraw/zinc/68/72/82/1073687282.db2.gz DKPRHAOUQRTCRD-INIZCTEOSA-N 0 1 435.506 -0.361 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000771888537 1073687295 /nfs/dbraw/zinc/68/72/95/1073687295.db2.gz DKPRHAOUQRTCRD-MRXNPFEDSA-N 0 1 435.506 -0.361 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc3c(cc2OC(F)F)OCO3)c(=O)n(C)c1=O ZINC000771888866 1073687225 /nfs/dbraw/zinc/68/72/25/1073687225.db2.gz HTXOHVITLUWPED-UHFFFAOYSA-N 0 1 432.361 -0.274 20 30 IBEDMN COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(Br)cc1O ZINC000771889336 1073687275 /nfs/dbraw/zinc/68/72/75/1073687275.db2.gz ATUCFPKJZFDTEV-UHFFFAOYSA-N 0 1 447.267 -0.127 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2C(=O)Nc3cccc(Br)c32)c(=O)n(C)c1=O ZINC000771889838 1073687179 /nfs/dbraw/zinc/68/71/79/1073687179.db2.gz BPZKVOAUGXQXQB-UHFFFAOYSA-N 0 1 442.251 -0.519 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2ccccc2OCC(=O)N2CCCC2)c(=O)n(C)c1=O ZINC000771889879 1073687265 /nfs/dbraw/zinc/68/72/65/1073687265.db2.gz BXLAIBMLMYTHBP-UHFFFAOYSA-N 0 1 449.489 -0.602 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=CC2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n(C)c1=O ZINC000771889883 1073687300 /nfs/dbraw/zinc/68/73/00/1073687300.db2.gz LUKATZLEVBANTD-UHFFFAOYSA-N 0 1 429.499 -0.005 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(S(C)(=O)=O)c(F)c1 ZINC000771890070 1073687288 /nfs/dbraw/zinc/68/72/88/1073687288.db2.gz NAARMNJCBDEWEJ-UHFFFAOYSA-N 0 1 432.455 -0.671 20 30 IBEDMN COCCOc1ccc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC ZINC000771890185 1073687312 /nfs/dbraw/zinc/68/73/12/1073687312.db2.gz OJRCMGMPCWYCON-UHFFFAOYSA-N 0 1 440.478 -0.180 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cnc3cnc(Br)cn23)c(=O)n(C)c1=O ZINC000771890291 1073687322 /nfs/dbraw/zinc/68/73/22/1073687322.db2.gz FPYXZRHJTCJFPL-UHFFFAOYSA-N 0 1 442.255 -0.798 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2ccccc2OCC(=O)NCC2CC2)c(=O)n(C)c1=O ZINC000771890852 1073687860 /nfs/dbraw/zinc/68/78/60/1073687860.db2.gz IFNRYHUZSCTYQY-UHFFFAOYSA-N 0 1 449.489 -0.699 20 30 IBEDMN COc1cc(Br)c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1O ZINC000771891005 1073687237 /nfs/dbraw/zinc/68/72/37/1073687237.db2.gz QOEYBNRSXFSLNN-UHFFFAOYSA-N 0 1 447.267 -0.127 20 30 IBEDMN CCOC(=O)COc1cccc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1 ZINC000771891134 1073687307 /nfs/dbraw/zinc/68/73/07/1073687307.db2.gz SGFAYDAASILGLM-UHFFFAOYSA-N 0 1 438.462 -0.272 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2ccc(N3CCOCC3)c(F)c2)c(=O)n(C)c1=O ZINC000771891160 1073687334 /nfs/dbraw/zinc/68/73/34/1073687334.db2.gz SHYUUQPUAPMLGV-UHFFFAOYSA-N 0 1 425.442 -0.628 20 30 IBEDMN COC(=O)COc1c(C)cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1C ZINC000771891238 1073687125 /nfs/dbraw/zinc/68/71/25/1073687125.db2.gz UFURBDLNXDAGNO-UHFFFAOYSA-N 0 1 438.462 -0.435 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc(O)c(O)c(Br)c2)c(=O)n(C)c1=O ZINC000771891294 1073687327 /nfs/dbraw/zinc/68/73/27/1073687327.db2.gz LONOZFJQBBTVMS-UHFFFAOYSA-N 0 1 433.240 -0.430 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cccc(NC(=O)C(F)(F)F)c2)c(=O)n(C)c1=O ZINC000771891347 1073687339 /nfs/dbraw/zinc/68/73/39/1073687339.db2.gz MTIBVDDIRHNCQY-UHFFFAOYSA-N 0 1 433.368 -0.103 20 30 IBEDMN CCS(=O)(=O)Nc1ccc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1 ZINC000771891374 1073687317 /nfs/dbraw/zinc/68/73/17/1073687317.db2.gz NILIYWHIWRZLGT-UHFFFAOYSA-N 0 1 443.507 -0.452 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2c3ccc(Br)cc3NC2=O)c(=O)n(C)c1=O ZINC000771891487 1073687147 /nfs/dbraw/zinc/68/71/47/1073687147.db2.gz NYMORUJQLHMJMW-UHFFFAOYSA-N 0 1 442.251 -0.519 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000771892025 1073687788 /nfs/dbraw/zinc/68/77/88/1073687788.db2.gz WTNLXUDVLMTCIH-UHFFFAOYSA-N 0 1 429.480 -0.842 20 30 IBEDMN Cc1nn(C)c2nc(Cl)c(C=NNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)cc12 ZINC000771892126 1073687817 /nfs/dbraw/zinc/68/78/17/1073687817.db2.gz YFQMPQDNAWTTLV-UHFFFAOYSA-N 0 1 425.858 -0.360 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(NS(C)(=O)=O)c1 ZINC000771892142 1073687637 /nfs/dbraw/zinc/68/76/37/1073687637.db2.gz ODOQWWQVVJSNDB-UHFFFAOYSA-N 0 1 429.480 -0.842 20 30 IBEDMN Cn1cc(S(=O)(=O)[N-]N=C2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O ZINC000771892212 1073687733 /nfs/dbraw/zinc/68/77/33/1073687733.db2.gz OLLVIACUZXITIN-UHFFFAOYSA-N 0 1 430.490 -0.114 20 30 IBEDMN CCOc1c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)nn1CC(C)C ZINC000771892235 1073687569 /nfs/dbraw/zinc/68/75/69/1073687569.db2.gz OQYFEGZSKWLOOW-UHFFFAOYSA-N 0 1 426.499 -0.044 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000771892272 1073687753 /nfs/dbraw/zinc/68/77/53/1073687753.db2.gz OWQLTJWFFHAIBF-UHFFFAOYSA-N 0 1 443.507 -0.963 20 30 IBEDMN COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(OC)c1OC(C)=O ZINC000771892294 1073687841 /nfs/dbraw/zinc/68/78/41/1073687841.db2.gz PKEWKWPFXXMFOA-UHFFFAOYSA-N 0 1 440.434 -0.661 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc3c(c2)OCCO3)c(=O)n(C)c1=O ZINC000771892306 1073687592 /nfs/dbraw/zinc/68/75/92/1073687592.db2.gz PTPDDJPYKYOLPR-UHFFFAOYSA-N 0 1 446.445 -0.442 20 30 IBEDMN COc1cc(C(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(OC)c1OC ZINC000771892379 1073687770 /nfs/dbraw/zinc/68/77/70/1073687770.db2.gz QJXOAPMPFQCIQZ-UHFFFAOYSA-N 0 1 426.451 -0.188 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2CCS(=O)(=O)c3ccc(Cl)cc32)c(=O)n(C)c1=O ZINC000771892383 1073687873 /nfs/dbraw/zinc/68/78/73/1073687873.db2.gz QLQHTMNSNCLTTL-UHFFFAOYSA-N 0 1 446.894 -0.403 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)c(=O)n(C)c1=O ZINC000771892394 1073687692 /nfs/dbraw/zinc/68/76/92/1073687692.db2.gz RBFFBNDJMRSIQS-UHFFFAOYSA-N 0 1 425.379 -0.924 20 30 IBEDMN COCCOc1cc2c(cc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)OCO2 ZINC000771892416 1073687658 /nfs/dbraw/zinc/68/76/58/1073687658.db2.gz RYYBPSZCTLVBFQ-UHFFFAOYSA-N 0 1 440.434 -0.850 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2c3cc(Br)ccc3NC2=O)c(=O)n(C)c1=O ZINC000771892420 1073687710 /nfs/dbraw/zinc/68/77/10/1073687710.db2.gz SCLNRRXNUPKSCY-UHFFFAOYSA-N 0 1 442.251 -0.519 20 30 IBEDMN COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(Br)c1O ZINC000771892436 1073687805 /nfs/dbraw/zinc/68/78/05/1073687805.db2.gz SPVBKJHCBWJELU-UHFFFAOYSA-N 0 1 447.267 -0.127 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2c(Cl)nc(N)nc2N2CCCC2)c(=O)n(C)c1=O ZINC000771892754 1073688281 /nfs/dbraw/zinc/68/82/81/1073688281.db2.gz USRGAMTZOKCPBG-UHFFFAOYSA-N 0 1 442.889 -0.978 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(OCC(=O)N(C)C)c1 ZINC000771892778 1073688428 /nfs/dbraw/zinc/68/84/28/1073688428.db2.gz UYJNUUXSTHGJIK-UHFFFAOYSA-N 0 1 437.478 -0.747 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc3c(cc2Br)OCO3)c(=O)n(C)c1=O ZINC000771893241 1073688322 /nfs/dbraw/zinc/68/83/22/1073688322.db2.gz YATXBXPIEGWKMS-UHFFFAOYSA-N 0 1 445.251 -0.112 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2CCS(=O)(=O)c3ccc(F)cc32)c(=O)n(C)c1=O ZINC000771893242 1073688435 /nfs/dbraw/zinc/68/84/35/1073688435.db2.gz YBPSDSKAVQJNMH-UHFFFAOYSA-N 0 1 430.439 -0.917 20 30 IBEDMN Cn1cc(S(=O)(=O)[N-]N=CC2(C[NH+]3CCOCC3)CCCCC2)c(=O)n(C)c1=O ZINC000771893330 1073687885 /nfs/dbraw/zinc/68/78/85/1073687885.db2.gz ZKRSJICTZLOHSM-UHFFFAOYSA-N 0 1 427.527 -0.369 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc([N+](=O)[O-])ccc2OC(F)F)c(=O)n(C)c1=O ZINC000771893341 1073687849 /nfs/dbraw/zinc/68/78/49/1073687849.db2.gz ZVVINJOAKBKAKF-UHFFFAOYSA-N 0 1 433.349 -0.094 20 30 IBEDMN CC(CCCOc1ccccc1C(N)=O)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000771896476 1073688451 /nfs/dbraw/zinc/68/84/51/1073688451.db2.gz ACRPBCHDKIKMPV-UHFFFAOYSA-N 0 1 437.478 -0.304 20 30 IBEDMN Cn1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000771896489 1073688476 /nfs/dbraw/zinc/68/84/76/1073688476.db2.gz AJPSTRJDQFYOHW-UHFFFAOYSA-N 0 1 447.433 -0.295 20 30 IBEDMN CC(CCN1C(=O)c2ccccc2C1=O)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000771896518 1073688412 /nfs/dbraw/zinc/68/84/12/1073688412.db2.gz BDUDSGFZQMVJTR-UHFFFAOYSA-N 0 1 433.446 -0.576 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc3c(c(Br)c2)OCO3)c(=O)n(C)c1=O ZINC000771896527 1073688468 /nfs/dbraw/zinc/68/84/68/1073688468.db2.gz BMJGAXFWGOLFJR-UHFFFAOYSA-N 0 1 445.251 -0.112 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2c3cc(C(F)(F)F)ccc3NC2=O)c(=O)n(C)c1=O ZINC000771896543 1073688419 /nfs/dbraw/zinc/68/84/19/1073688419.db2.gz BYASLEKIOIOXRD-UHFFFAOYSA-N 0 1 431.352 -0.263 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(N2CCOCC2)c(F)c1 ZINC000771896568 1073688485 /nfs/dbraw/zinc/68/84/85/1073688485.db2.gz COCWGUYHQLFHEH-UHFFFAOYSA-N 0 1 439.469 -0.238 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(Cl)c(S(N)(=O)=O)c1 ZINC000771896606 1073688389 /nfs/dbraw/zinc/68/83/89/1073688389.db2.gz DJSJOSBMISFDNG-UHFFFAOYSA-N 0 1 449.898 -0.913 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1c(F)cccc1N1CCOCC1 ZINC000771896626 1073688458 /nfs/dbraw/zinc/68/84/58/1073688458.db2.gz DUZLEPCALCQSAT-UHFFFAOYSA-N 0 1 439.469 -0.238 20 30 IBEDMN Cc1nn(C)c(OCC(F)(F)F)c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000771896638 1073688493 /nfs/dbraw/zinc/68/84/93/1073688493.db2.gz FGXRBNLATDHYGR-UHFFFAOYSA-N 0 1 438.388 -0.621 20 30 IBEDMN CCOc1c(OC)cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1OC ZINC000771896646 1073688336 /nfs/dbraw/zinc/68/83/36/1073688336.db2.gz FKAGQIJYMXDDHJ-UHFFFAOYSA-N 0 1 426.451 -0.188 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H](c1ccccc1)N1CCOCC1 ZINC000771897142 1073688376 /nfs/dbraw/zinc/68/83/76/1073688376.db2.gz CCCKDFMOHPRARJ-KRWDZBQOSA-N 0 1 435.506 -0.188 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@H](c1ccccc1)N1CCOCC1 ZINC000771897144 1073689156 /nfs/dbraw/zinc/68/91/56/1073689156.db2.gz CCCKDFMOHPRARJ-QGZVFWFLSA-N 0 1 435.506 -0.188 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(OCC(=O)N(C)C)cc1 ZINC000771897275 1073688347 /nfs/dbraw/zinc/68/83/47/1073688347.db2.gz KVFAKRQZMMUCON-UHFFFAOYSA-N 0 1 437.478 -0.747 20 30 IBEDMN CC(CS(=O)(=O)c1ccc(C)cc1)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000771897313 1073688444 /nfs/dbraw/zinc/68/84/44/1073688444.db2.gz CWEHWGWEMSFVGB-UHFFFAOYSA-N 0 1 428.492 -0.479 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2c3cccc(C(F)(F)F)c3NC2=O)c(=O)n(C)c1=O ZINC000771897358 1073688398 /nfs/dbraw/zinc/68/83/98/1073688398.db2.gz DISDVHNOIDLMLW-UHFFFAOYSA-N 0 1 431.352 -0.263 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(C)c1=O ZINC000771897498 1073688361 /nfs/dbraw/zinc/68/83/61/1073688361.db2.gz OKRJLFAXOORJLC-UHFFFAOYSA-N 0 1 436.450 -0.073 20 30 IBEDMN COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)ccc1OC(=O)C1CC1 ZINC000771897650 1073688303 /nfs/dbraw/zinc/68/83/03/1073688303.db2.gz IXMUIDXPUXQVEX-UHFFFAOYSA-N 0 1 436.446 -0.280 20 30 IBEDMN COc1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c([N+](=O)[O-])cc1OC ZINC000771897725 1073689027 /nfs/dbraw/zinc/68/90/27/1073689027.db2.gz QSRGSZLEXNJADS-UHFFFAOYSA-N 0 1 427.395 -0.678 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2c(Cl)cccc2N2CCOCC2)c(=O)n(C)c1=O ZINC000771897790 1073689110 /nfs/dbraw/zinc/68/91/10/1073689110.db2.gz RMSCHHGFURNBCL-UHFFFAOYSA-N 0 1 441.897 -0.114 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2CCCC[C@H]2n2ccc([N+](=O)[O-])n2)c(=O)n(C)c1=O ZINC000771897792 1073689047 /nfs/dbraw/zinc/68/90/47/1073689047.db2.gz RNNCBBSNXBLEOH-LLVKDONJSA-N 0 1 425.427 -0.362 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2CCCC[C@@H]2n2ccc([N+](=O)[O-])n2)c(=O)n(C)c1=O ZINC000771897793 1073689097 /nfs/dbraw/zinc/68/90/97/1073689097.db2.gz RNNCBBSNXBLEOH-NSHDSACASA-N 0 1 425.427 -0.362 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2c[nH]nc2-c2ccc3c(c2)OCO3)c(=O)n(C)c1=O ZINC000771897822 1073688989 /nfs/dbraw/zinc/68/89/89/1073688989.db2.gz SGDOKVNSKGHRKP-UHFFFAOYSA-N 0 1 432.418 -0.485 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2C(=O)Nc3cc(OC(F)(F)F)ccc32)c(=O)n(C)c1=O ZINC000771897856 1073689143 /nfs/dbraw/zinc/68/91/43/1073689143.db2.gz SXGXDHXXDRCJNI-UHFFFAOYSA-N 0 1 447.351 -0.383 20 30 IBEDMN COc1cc(Br)cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1O ZINC000771897941 1073689092 /nfs/dbraw/zinc/68/90/92/1073689092.db2.gz KXPONPICHHWODR-UHFFFAOYSA-N 0 1 447.267 -0.127 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2CCS(=O)(=O)c3cc(F)c(F)cc32)c(=O)n(C)c1=O ZINC000771898099 1073689137 /nfs/dbraw/zinc/68/91/37/1073689137.db2.gz UJUTYHUACSTUFY-UHFFFAOYSA-N 0 1 448.429 -0.778 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cnc3ccc(Br)cn23)c(=O)n(C)c1=O ZINC000771898342 1073689018 /nfs/dbraw/zinc/68/90/18/1073689018.db2.gz XDBAANBHUTVGMM-UHFFFAOYSA-N 0 1 441.267 -0.193 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000771898846 1073689128 /nfs/dbraw/zinc/68/91/28/1073689128.db2.gz VGKHCMVHWQHKTA-UHFFFAOYSA-N 0 1 443.507 -0.963 20 30 IBEDMN C#CCN1CCC(C(=O)OCC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)CC1 ZINC000772115935 1073689570 /nfs/dbraw/zinc/68/95/70/1073689570.db2.gz KQSKZCXRFHCOMU-UHFFFAOYSA-N 0 1 425.493 -0.100 20 30 IBEDMN CCOC(=O)CON=C(C(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2)c1ccn[nH]1 ZINC000772120224 1073689589 /nfs/dbraw/zinc/68/95/89/1073689589.db2.gz BGHSMBMAWHRURF-UHFFFAOYSA-N 0 1 436.450 -0.102 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000772146214 1073690364 /nfs/dbraw/zinc/69/03/64/1073690364.db2.gz OKMZZAIYDMRDOF-KBPBESRZSA-N 0 1 442.494 -0.112 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000772146216 1073690270 /nfs/dbraw/zinc/69/02/70/1073690270.db2.gz OKMZZAIYDMRDOF-KGLIPLIRSA-N 0 1 442.494 -0.112 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000772146217 1073690407 /nfs/dbraw/zinc/69/04/07/1073690407.db2.gz OKMZZAIYDMRDOF-UONOGXRCSA-N 0 1 442.494 -0.112 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000772146218 1073690357 /nfs/dbraw/zinc/69/03/57/1073690357.db2.gz OKMZZAIYDMRDOF-ZIAGYGMSSA-N 0 1 442.494 -0.112 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(c2ncccc2C(N)=O)CC1)c1cc[nH]n1 ZINC000772156525 1073690283 /nfs/dbraw/zinc/69/02/83/1073690283.db2.gz RNVJFSGFDPGCJW-UHFFFAOYSA-N 0 1 429.437 -0.464 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NCc1cc(S(N)(=O)=O)ccc1F)c1ccn[nH]1 ZINC000772274865 1073690804 /nfs/dbraw/zinc/69/08/04/1073690804.db2.gz HFZGQSYTLAUXFP-UHFFFAOYSA-N 0 1 427.414 -0.204 20 30 IBEDMN CCOC(=O)CON=C(C(=O)Nc1cnn(CC(=O)N2CCOCC2)c1)c1ccn[nH]1 ZINC000772304548 1073692011 /nfs/dbraw/zinc/69/20/11/1073692011.db2.gz VKWNQIMJCSANON-UHFFFAOYSA-N 0 1 433.425 -0.613 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(c2nccn3cnnc23)[C@H](C)C1)c1cc[nH]n1 ZINC000772434785 1073695443 /nfs/dbraw/zinc/69/54/43/1073695443.db2.gz HKXADSJMSOREPW-CYBMUJFWSA-N 0 1 441.452 -0.132 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(c2nccn3cnnc23)[C@@H](C)C1)c1cc[nH]n1 ZINC000772434786 1073695477 /nfs/dbraw/zinc/69/54/77/1073695477.db2.gz HKXADSJMSOREPW-ZDUSSCGKSA-N 0 1 441.452 -0.132 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1)c1cc[nH]n1 ZINC000772520893 1073696042 /nfs/dbraw/zinc/69/60/42/1073696042.db2.gz CBTWPESYKGALQK-UHFFFAOYSA-N 0 1 441.510 -0.585 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N[C@@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1)c1ccn[nH]1 ZINC000772529060 1073696784 /nfs/dbraw/zinc/69/67/84/1073696784.db2.gz CEOFAWMWIHLRPR-PXAZEXFGSA-N 0 1 428.467 -0.454 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N[C@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1)c1ccn[nH]1 ZINC000772529061 1073696646 /nfs/dbraw/zinc/69/66/46/1073696646.db2.gz CEOFAWMWIHLRPR-SJCJKPOMSA-N 0 1 428.467 -0.454 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)c1ccn[nH]1 ZINC000772529062 1073696823 /nfs/dbraw/zinc/69/68/23/1073696823.db2.gz CEOFAWMWIHLRPR-SJKOYZFVSA-N 0 1 428.467 -0.454 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N[C@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)c1ccn[nH]1 ZINC000772529063 1073696738 /nfs/dbraw/zinc/69/67/38/1073696738.db2.gz CEOFAWMWIHLRPR-YVEFUNNKSA-N 0 1 428.467 -0.454 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CC(S(=O)(=O)NC2CCCC2)C1)c1cc[nH]n1 ZINC000772540035 1073697548 /nfs/dbraw/zinc/69/75/48/1073697548.db2.gz HRNYVNMRXQTLIW-UHFFFAOYSA-N 0 1 427.483 -0.234 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N[C@H]1CCCN(Cc2nccn2C)C1=O)c1ccn[nH]1 ZINC000772544995 1073697609 /nfs/dbraw/zinc/69/76/09/1073697609.db2.gz RFJASKBWDORIOI-AWEZNQCLSA-N 0 1 431.453 -0.266 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N[C@@H]1CCCN(Cc2nccn2C)C1=O)c1ccn[nH]1 ZINC000772545047 1073697668 /nfs/dbraw/zinc/69/76/68/1073697668.db2.gz RFJASKBWDORIOI-CQSZACIVSA-N 0 1 431.453 -0.266 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@@H](n2cc(C(=O)OC)nn2)C1)c1cc[nH]n1 ZINC000772545545 1073697660 /nfs/dbraw/zinc/69/76/60/1073697660.db2.gz FRZQAYAXBSSPSR-GFCCVEGCSA-N 0 1 433.425 -0.065 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@H](n2cc(C(=O)OC)nn2)C1)c1cc[nH]n1 ZINC000772545549 1073697633 /nfs/dbraw/zinc/69/76/33/1073697633.db2.gz FRZQAYAXBSSPSR-LBPRGKRZSA-N 0 1 433.425 -0.065 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NCC1CCN(S(=O)(=O)CC)CC1)c1ccn[nH]1 ZINC000772547452 1073697534 /nfs/dbraw/zinc/69/75/34/1073697534.db2.gz JJZYVJPRXVUWOI-UHFFFAOYSA-N 0 1 429.499 -0.129 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC(n2cc(C(=O)OC)nn2)CC1)c1cc[nH]n1 ZINC000772549451 1073697648 /nfs/dbraw/zinc/69/76/48/1073697648.db2.gz QTMWXTIRHXIHHP-UHFFFAOYSA-N 0 1 433.425 -0.065 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1)c1cc[nH]n1 ZINC000772636810 1073697518 /nfs/dbraw/zinc/69/75/18/1073697518.db2.gz WLQWAOZVBUIQJD-UHFFFAOYSA-N 0 1 428.453 -0.044 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2c(Cl)cccc2S(C)(=O)=O)c(=O)n(C)c1=O ZINC000773207776 1074120029 /nfs/dbraw/zinc/12/00/29/1074120029.db2.gz KGAWUYLGMYSNOD-UHFFFAOYSA-N 0 1 434.883 -0.547 20 30 IBEDMN C#CCNC(=O)CN1CCCN(C(=O)CNS(=O)(=O)c2c(F)cccc2F)CC1 ZINC000773931007 1074214045 /nfs/dbraw/zinc/21/40/45/1074214045.db2.gz GNWFZEHDCLZFSE-UHFFFAOYSA-N 0 1 428.461 -0.473 20 30 IBEDMN CCS(=O)(=O)c1c(Cl)cccc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000774392230 1074228631 /nfs/dbraw/zinc/22/86/31/1074228631.db2.gz DRSABLIEJZBADZ-UHFFFAOYSA-N 0 1 448.910 -0.157 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C[C@]2(C)CCN(C(=O)OC(C)(C)C)C2)c(=O)n(C)c1=O ZINC000776726949 1074428529 /nfs/dbraw/zinc/42/85/29/1074428529.db2.gz WJKFJLYBNZDJJL-KRWDZBQOSA-N 0 1 429.499 -0.005 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C[C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)c(=O)n(C)c1=O ZINC000776726950 1074428544 /nfs/dbraw/zinc/42/85/44/1074428544.db2.gz WJKFJLYBNZDJJL-QGZVFWFLSA-N 0 1 429.499 -0.005 20 30 IBEDMN Cn1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(-c2ccc(C#N)cc2)n1 ZINC000777887573 1072270159 /nfs/dbraw/zinc/27/01/59/1072270159.db2.gz IZRBSYSDUHFKRA-UHFFFAOYSA-N 0 1 427.446 -0.331 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cc2c(s1)SCC(=O)N2 ZINC000778545870 1072377469 /nfs/dbraw/zinc/37/74/69/1072377469.db2.gz ZFTQPOPTRLMYRV-UHFFFAOYSA-N 0 1 429.505 -0.108 20 30 IBEDMN Cn1nc(C(F)(F)F)c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1Cl ZINC000781597489 1072969871 /nfs/dbraw/zinc/96/98/71/1072969871.db2.gz VEXUQNGDRCCUOA-UHFFFAOYSA-N 0 1 428.780 -0.198 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC3(CNC(=O)O3)CC2)CC1 ZINC000781999395 1072976330 /nfs/dbraw/zinc/97/63/30/1072976330.db2.gz IPSAWEMYKNYJIN-UHFFFAOYSA-N 0 1 447.517 -0.034 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=CC(C)(C)N2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O ZINC000782253112 1072978633 /nfs/dbraw/zinc/97/86/33/1072978633.db2.gz QCENZDSTVZFWPX-UHFFFAOYSA-N 0 1 433.446 -0.577 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cn(-c3ccc(F)c(Cl)c3)nn2)c(=O)n(C)c1=O ZINC000782906806 1071321746 /nfs/dbraw/zinc/32/17/46/1071321746.db2.gz DVPMVLLRVVXQSE-UHFFFAOYSA-N 0 1 441.832 -0.230 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2CCOc3c2cc(F)cc3[N+](=O)[O-])c(=O)n(C)c1=O ZINC000783856589 1072991992 /nfs/dbraw/zinc/99/19/92/1072991992.db2.gz FAFBHQXZKOTERC-UHFFFAOYSA-N 0 1 427.370 -0.404 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC3(COC(=O)N3)CC2)CC1 ZINC000784455686 1072995704 /nfs/dbraw/zinc/99/57/04/1072995704.db2.gz XNDBTUUYKJMBKO-UHFFFAOYSA-N 0 1 447.517 -0.034 20 30 IBEDMN COc1ccc2[nH]cc(C=NNS(=O)(=O)c3cn(C)c(=O)n(C)c3=O)c2c1[N+](=O)[O-] ZINC000785457251 1073154149 /nfs/dbraw/zinc/15/41/49/1073154149.db2.gz HCAJIGYPKLICPC-UHFFFAOYSA-N 0 1 436.406 -0.206 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1cc[nH]n1 ZINC000789944760 1073787091 /nfs/dbraw/zinc/78/70/91/1073787091.db2.gz YYLQREBKMKTQPY-CYBMUJFWSA-N 0 1 427.483 -0.975 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1cc[nH]n1 ZINC000789944761 1073787256 /nfs/dbraw/zinc/78/72/56/1073787256.db2.gz YYLQREBKMKTQPY-ZDUSSCGKSA-N 0 1 427.483 -0.975 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(CC(=O)Nc2cc(C)on2)CC1)c1cc[nH]n1 ZINC000789948693 1073787214 /nfs/dbraw/zinc/78/72/14/1073787214.db2.gz CSCADAFLIXHUSO-UHFFFAOYSA-N 0 1 447.452 -0.227 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(CC(=O)N2CCCCC2)CC1)c1cc[nH]n1 ZINC000789951339 1073787655 /nfs/dbraw/zinc/78/76/55/1073787655.db2.gz ZJUHSKSHRRNLLY-UHFFFAOYSA-N 0 1 434.497 -0.150 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NCc1ccc(S(=O)(=O)NC)s1)c1ccn[nH]1 ZINC000789953829 1073787672 /nfs/dbraw/zinc/78/76/72/1073787672.db2.gz ZZVWCSSRWIHCOT-UHFFFAOYSA-N 0 1 429.480 -0.021 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NCCS(=O)(=O)N1CCSCC1)c1ccn[nH]1 ZINC000789972892 1073788989 /nfs/dbraw/zinc/78/89/89/1073788989.db2.gz LTMLNWMHXSHKNA-UHFFFAOYSA-N 0 1 433.512 -0.812 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1)c1cc[nH]n1 ZINC000789974942 1073788243 /nfs/dbraw/zinc/78/82/43/1073788243.db2.gz YEYOHSUVDHUVLV-UHFFFAOYSA-N 0 1 430.421 -0.221 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC(N(C)S(=O)(=O)CC)CC1)c1cc[nH]n1 ZINC000789975839 1073788347 /nfs/dbraw/zinc/78/83/47/1073788347.db2.gz DONDGQYCDDSMDC-UHFFFAOYSA-N 0 1 429.499 -0.034 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC(N(CC)S(C)(=O)=O)CC1)c1cc[nH]n1 ZINC000789976651 1073788368 /nfs/dbraw/zinc/78/83/68/1073788368.db2.gz KSAZUGYQBQTPKS-UHFFFAOYSA-N 0 1 429.499 -0.034 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1)c1cc[nH]n1 ZINC000789989512 1073788273 /nfs/dbraw/zinc/78/82/73/1073788273.db2.gz JOKSHPSTCCFEGO-HNNXBMFYSA-N 0 1 434.497 -0.151 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1)c1cc[nH]n1 ZINC000789989518 1073788259 /nfs/dbraw/zinc/78/82/59/1073788259.db2.gz JOKSHPSTCCFEGO-OAHLLOKOSA-N 0 1 434.497 -0.151 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NC1CCN(S(=O)(=O)C2CC2)CC1)c1ccn[nH]1 ZINC000789990456 1073788302 /nfs/dbraw/zinc/78/83/02/1073788302.db2.gz PPVIHUGLJKXOAK-UHFFFAOYSA-N 0 1 427.483 -0.234 20 30 IBEDMN COCC(CCCNC(=O)OC(C)(C)C)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000790172653 1073791025 /nfs/dbraw/zinc/79/10/25/1073791025.db2.gz RMYDYWXQFMMSJB-UHFFFAOYSA-N 0 1 447.514 -0.330 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@@H](N2CCCS2(=O)=O)C1)c1cc[nH]n1 ZINC000790223077 1073792449 /nfs/dbraw/zinc/79/24/49/1073792449.db2.gz UDLSCGLOOFENGV-CYBMUJFWSA-N 0 1 427.483 -0.280 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@H](N2CCCS2(=O)=O)C1)c1cc[nH]n1 ZINC000790223081 1073792411 /nfs/dbraw/zinc/79/24/11/1073792411.db2.gz UDLSCGLOOFENGV-ZDUSSCGKSA-N 0 1 427.483 -0.280 20 30 IBEDMN COc1ccccc1-c1ncc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cn1 ZINC000793033936 1073822520 /nfs/dbraw/zinc/82/25/20/1073822520.db2.gz GUCBJBXOZQYFKV-UHFFFAOYSA-N 0 1 430.446 -0.138 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)c(=O)n(C)c1=O ZINC000793034119 1073823103 /nfs/dbraw/zinc/82/31/03/1073823103.db2.gz JDQMXQOSHZAFEF-NSHDSACASA-N 0 1 445.498 -0.280 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C[C@]23C[C@H]2CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c1=O ZINC000793034455 1073823020 /nfs/dbraw/zinc/82/30/20/1073823020.db2.gz ODSCBNSLLCDJAN-GTNSWQLSSA-N 0 1 427.483 -0.395 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C[C@@]23C[C@@H]2CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c1=O ZINC000793034456 1073823141 /nfs/dbraw/zinc/82/31/41/1073823141.db2.gz ODSCBNSLLCDJAN-PIGZYNQJSA-N 0 1 427.483 -0.395 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1)c1cc[nH]n1 ZINC000794085736 1073843235 /nfs/dbraw/zinc/84/32/35/1073843235.db2.gz IBZUGIRGYBKZOC-UHFFFAOYSA-N 0 1 430.487 -0.966 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cc(S(N)(=O)=O)c(C)cc1C ZINC000794523610 1074451882 /nfs/dbraw/zinc/45/18/82/1074451882.db2.gz PMQCBGIBPJZFRI-UHFFFAOYSA-N 0 1 443.507 -0.949 20 30 IBEDMN CC(Cn1cc(C(F)(F)F)ccc1=O)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000794524233 1074451776 /nfs/dbraw/zinc/45/17/76/1074451776.db2.gz VSQNYRLARNGCJY-UHFFFAOYSA-N 0 1 435.384 -0.381 20 30 IBEDMN Cc1nn(-c2ccccn2)c(Cl)c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000794921606 1074456724 /nfs/dbraw/zinc/45/67/24/1074456724.db2.gz BGCDCNVKMKWHIG-UHFFFAOYSA-N 0 1 437.869 -0.061 20 30 IBEDMN COC(=O)Cn1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc21 ZINC000794923695 1074456774 /nfs/dbraw/zinc/45/67/74/1074456774.db2.gz RPDJEGWNSOURAT-UHFFFAOYSA-N 0 1 433.446 -0.476 20 30 IBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N(CCN2CCN(C)CC2)CC(=O)OC)cc1 ZINC000799035583 1073016546 /nfs/dbraw/zinc/01/65/46/1073016546.db2.gz BZKCPKKKPQIYRB-UHFFFAOYSA-N 0 1 436.534 -0.539 20 30 IBEDMN C#CCNS(=O)(=O)c1cccc(C(=O)N(CCN2CCN(C)CC2)CC(=O)OC)c1 ZINC000799035831 1073017007 /nfs/dbraw/zinc/01/70/07/1073017007.db2.gz MZLVYEXOXJLINB-UHFFFAOYSA-N 0 1 436.534 -0.539 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@@H]3NC(=O)OC[C@H]3C2)CC1 ZINC000799179898 1073018059 /nfs/dbraw/zinc/01/80/59/1073018059.db2.gz YPPMDXYMWRJRRY-SJORKVTESA-N 0 1 447.517 -0.179 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2C(=O)Nc3cccc(C(F)(F)F)c32)c(=O)n(C)c1=O ZINC000800814183 1072666197 /nfs/dbraw/zinc/66/61/97/1072666197.db2.gz KPDFTKGKCLWOKK-UHFFFAOYSA-N 0 1 431.352 -0.263 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCCN(S(=O)(=O)C2CC2)CC1)c1cc[nH]n1 ZINC000802285550 1072684197 /nfs/dbraw/zinc/68/41/97/1072684197.db2.gz DRDLFTYRSFVBHM-UHFFFAOYSA-N 0 1 427.483 -0.280 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@H](CN(C)S(C)(=O)=O)C1)c1cc[nH]n1 ZINC000804185552 1073301219 /nfs/dbraw/zinc/30/12/19/1073301219.db2.gz QTAIHSBENYQYQR-CYBMUJFWSA-N 0 1 429.499 -0.177 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@@H](CN(C)S(C)(=O)=O)C1)c1cc[nH]n1 ZINC000804185553 1073301197 /nfs/dbraw/zinc/30/11/97/1073301197.db2.gz QTAIHSBENYQYQR-ZDUSSCGKSA-N 0 1 429.499 -0.177 20 30 IBEDMN C#CCNc1nc(NCCC(=O)N2CCOCC2)nc(NCCC(=O)N2CCOCC2)n1 ZINC000804340667 1073606980 /nfs/dbraw/zinc/60/69/80/1073606980.db2.gz HWDGJIGPCMMGQB-UHFFFAOYSA-N 0 1 446.512 -0.762 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NC[C@H]1CCCC[C@H]1NS(C)(=O)=O)c1ccn[nH]1 ZINC000804496752 1073846325 /nfs/dbraw/zinc/84/63/25/1073846325.db2.gz QOEKWVRPPAMWMI-CHWSQXEVSA-N 0 1 429.499 -0.082 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NC[C@H]1CCCC[C@@H]1NS(C)(=O)=O)c1ccn[nH]1 ZINC000804496755 1073846286 /nfs/dbraw/zinc/84/62/86/1073846286.db2.gz QOEKWVRPPAMWMI-OLZOCXBDSA-N 0 1 429.499 -0.082 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NC[C@@H]1CCCC[C@H]1NS(C)(=O)=O)c1ccn[nH]1 ZINC000804496758 1073846376 /nfs/dbraw/zinc/84/63/76/1073846376.db2.gz QOEKWVRPPAMWMI-QWHCGFSZSA-N 0 1 429.499 -0.082 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NC[C@@H]1CCCC[C@@H]1NS(C)(=O)=O)c1ccn[nH]1 ZINC000804496760 1073846352 /nfs/dbraw/zinc/84/63/52/1073846352.db2.gz QOEKWVRPPAMWMI-STQMWFEESA-N 0 1 429.499 -0.082 20 30 IBEDMN C#CCNc1nc(N2CCO[C@@H](C(=O)C3CC3)C2)nc(N2CCO[C@@H](C(=O)C3CC3)C2)n1 ZINC000804622479 1073851096 /nfs/dbraw/zinc/85/10/96/1073851096.db2.gz HWXPYQPKMXXZNW-IAGOWNOFSA-N 0 1 440.504 -0.293 20 30 IBEDMN C#CCNc1nc(N2CCO[C@H](C(=O)C3CC3)C2)nc(N2CCO[C@H](C(=O)C3CC3)C2)n1 ZINC000804622480 1073851290 /nfs/dbraw/zinc/85/12/90/1073851290.db2.gz HWXPYQPKMXXZNW-IRXDYDNUSA-N 0 1 440.504 -0.293 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccn[nH]1 ZINC000805487915 1073876481 /nfs/dbraw/zinc/87/64/81/1073876481.db2.gz YUWYKIPPSIOCHF-GFCCVEGCSA-N 0 1 430.487 -0.920 20 30 IBEDMN CN(C)c1c(C=[NH+][N-]c2ccc(S(=O)(=O)N3CCCC3)cn2)c(=O)n(C)c(=O)n1C ZINC000807962245 1073934082 /nfs/dbraw/zinc/93/40/82/1073934082.db2.gz HDTOPZVHCWKBBY-UHFFFAOYSA-N 0 1 435.510 -0.225 20 30 IBEDMN C[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000811645239 1073987318 /nfs/dbraw/zinc/98/73/18/1073987318.db2.gz FDHWWFLGBHPZOM-LLVKDONJSA-N 0 1 429.499 -0.005 20 30 IBEDMN C[C@H]1CN(C(=O)OC(C)(C)C)CCC1=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000811645240 1073987342 /nfs/dbraw/zinc/98/73/42/1073987342.db2.gz FDHWWFLGBHPZOM-NSHDSACASA-N 0 1 429.499 -0.005 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=Cc2cn3ccc(Br)cc3n2)c(=O)n(C)c1=O ZINC000811645745 1073987397 /nfs/dbraw/zinc/98/73/97/1073987397.db2.gz WNSKBOQCBSVLBH-UHFFFAOYSA-N 0 1 441.267 -0.193 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(-n2c(C)c[nH]c2=O)cc1 ZINC000814883344 1074018190 /nfs/dbraw/zinc/01/81/90/1074018190.db2.gz JZEFKVLRIGWGKU-UHFFFAOYSA-N 0 1 432.462 -0.014 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000814883392 1074018150 /nfs/dbraw/zinc/01/81/50/1074018150.db2.gz MEVYWJFAIORMNO-UHFFFAOYSA-N 0 1 425.379 -0.577 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2CC3(C2)CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c1=O ZINC000814883462 1074018293 /nfs/dbraw/zinc/01/82/93/1074018293.db2.gz OLCNAJVCXCSIMZ-UHFFFAOYSA-N 0 1 427.483 -0.251 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1nnn(-c2ccc(F)cc2)c1C ZINC000814883656 1074017836 /nfs/dbraw/zinc/01/78/36/1074017836.db2.gz VQXUAQABFZBKHZ-UHFFFAOYSA-N 0 1 435.441 -0.185 20 30 IBEDMN Cn1cc(S(=O)(=O)NN=C2COc3ccc(Br)cc32)c(=O)n(C)c1=O ZINC000814883710 1074017713 /nfs/dbraw/zinc/01/77/13/1074017713.db2.gz XLGSJTXAQPWZKT-UHFFFAOYSA-N 0 1 429.252 -0.079 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1nnn(-c2ccc(C)cc2)c1C ZINC000814883721 1074018166 /nfs/dbraw/zinc/01/81/66/1074018166.db2.gz XZVGTADONVPDEA-UHFFFAOYSA-N 0 1 431.478 -0.016 20 30 IBEDMN CN1CC[C@H](N2CCC(NC(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)C1=O ZINC000816610157 1074038009 /nfs/dbraw/zinc/03/80/09/1074038009.db2.gz ZUSDZUWFBGRIFD-INIZCTEOSA-N 0 1 433.534 -0.074 20 30 IBEDMN CN1CC[C@@H](N2CCC(NC(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)C1=O ZINC000816610158 1074038286 /nfs/dbraw/zinc/03/82/86/1074038286.db2.gz ZUSDZUWFBGRIFD-MRXNPFEDSA-N 0 1 433.534 -0.074 20 30 IBEDMN CC(C)[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(=O)CN(C)C)CC1 ZINC000914858860 1072669703 /nfs/dbraw/zinc/66/97/03/1072669703.db2.gz PKOJRLIHRKHEQA-SFHVURJKSA-N 0 1 435.550 -0.018 20 30 IBEDMN CC(C)[C@@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n(C(=O)C(C)(C)C#N)c(N)nc2=O ZINC001143403539 1071006450 /nfs/dbraw/zinc/00/64/50/1071006450.db2.gz KUHJKCWDDLVFRC-NWDGAFQWSA-N 0 1 449.468 -0.773 20 30 IBEDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n(C(=O)C(C)(C)C#N)c(N)nc2=O ZINC001143403542 1071007135 /nfs/dbraw/zinc/00/71/35/1071007135.db2.gz KUHJKCWDDLVFRC-RYUDHWBXSA-N 0 1 449.468 -0.773 20 30 IBEDMN N#Cc1ccc2[nH]c(C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N3CCC[C@H]3C(N)=O)cc(=O)c2c1 ZINC001154561311 1073143868 /nfs/dbraw/zinc/14/38/68/1073143868.db2.gz ZOWAAMWNOWIJNW-ROUUACIJSA-N 0 1 447.455 -0.060 20 30 IBEDMN CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C(=O)NCC(=O)OC(C)(C)C ZINC001157310284 1073160286 /nfs/dbraw/zinc/16/02/86/1073160286.db2.gz UGWOOCKDPODOOM-RDBSUJKOSA-N 0 1 435.543 -0.318 20 30 IBEDMN N#Cc1ccccc1N1CCN(C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1 ZINC001157474312 1073164819 /nfs/dbraw/zinc/16/48/19/1073164819.db2.gz MVCNRLKPQDDXEZ-PMACEKPBSA-N 0 1 437.500 -0.040 20 30 IBEDMN C#C[C@](C)(N)C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1 ZINC001158351557 1073174616 /nfs/dbraw/zinc/17/46/16/1073174616.db2.gz AIHPVUXLOISFJN-HSQYWUDLSA-N 0 1 426.521 -0.269 20 30 IBEDMN C[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@@]2(C1)COCCN(c1cccc(C#N)n1)C2 ZINC001158782136 1073186628 /nfs/dbraw/zinc/18/66/28/1073186628.db2.gz LNXGDKIQKADDLR-HZUJVAHNSA-N 0 1 430.509 -0.777 20 30 IBEDMN C[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@]2(C1)COCCN(c1cccc(C#N)n1)C2 ZINC001158782137 1073186795 /nfs/dbraw/zinc/18/67/95/1073186795.db2.gz LNXGDKIQKADDLR-WJPUGNRLSA-N 0 1 430.509 -0.777 20 30 IBEDMN CCOC(=O)C1(C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)CNC1 ZINC001158942048 1073191680 /nfs/dbraw/zinc/19/16/80/1073191680.db2.gz NVKRGAGJIRSEMG-NRFANRHFSA-N 0 1 442.472 -0.328 20 30 IBEDMN CCOC(=O)C1(C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)CNC1 ZINC001158942055 1073192088 /nfs/dbraw/zinc/19/20/88/1073192088.db2.gz NVKRGAGJIRSEMG-OAQYLSRUSA-N 0 1 442.472 -0.328 20 30 IBEDMN N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H]4CCCN4C(=O)CN)C3)OCC2=O)cc1 ZINC001158942479 1073192119 /nfs/dbraw/zinc/19/21/19/1073192119.db2.gz RCUAIYUGAQCQEA-AVRDEDQJSA-N 0 1 441.488 -0.531 20 30 IBEDMN N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H]4CCCN4C(=O)CN)C3)OCC2=O)cc1 ZINC001158942482 1073192164 /nfs/dbraw/zinc/19/21/64/1073192164.db2.gz RCUAIYUGAQCQEA-PGRDOPGGSA-N 0 1 441.488 -0.531 20 30 IBEDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1ncccc1C#N)c(N)nc2=O ZINC001158980271 1073193460 /nfs/dbraw/zinc/19/34/60/1073193460.db2.gz JYTKXXIEVJJNGZ-ZDUSSCGKSA-N 0 1 426.437 -0.068 20 30 IBEDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1ccc(C#N)cn1)c(N)nc2=O ZINC001158980919 1073194253 /nfs/dbraw/zinc/19/42/53/1073194253.db2.gz WFBDUTLPPINNSQ-AWEZNQCLSA-N 0 1 426.437 -0.068 20 30 IBEDMN C=CCOCc1nn(C)c2c1CN(C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CN)CC2 ZINC001159388230 1073211139 /nfs/dbraw/zinc/21/11/39/1073211139.db2.gz MHBPZDNHWHBUKH-KSSFIOAISA-N 0 1 432.525 -0.538 20 30 IBEDMN C=C[C@@H]1C[C@]1(Nc1nc2c(c(N3CCOCC3)n1)C[NH2+]C2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC001159650462 1073229054 /nfs/dbraw/zinc/22/90/54/1073229054.db2.gz NCEQNHNZXATQBH-CWTRNNRKSA-N 0 1 434.522 -0.119 20 30 IBEDMN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N(c2ccccn2)c2ccnc([C@@H]3COCCN3)n2)C1 ZINC001159720338 1073232095 /nfs/dbraw/zinc/23/20/95/1073232095.db2.gz AHIZTBCGNXLFJY-ILXRZTDVSA-N 0 1 448.505 -0.096 20 30 IBEDMN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N(c2ccccn2)c2ccnc([C@H]3COCCN3)n2)C1 ZINC001159720339 1073232065 /nfs/dbraw/zinc/23/20/65/1073232065.db2.gz AHIZTBCGNXLFJY-QLFBSQMISA-N 0 1 448.505 -0.096 20 30 IBEDMN C[C@@H](CC(=O)NC[C@@]1(CO)COC[C@@H]2CCCN21)/N=C1/NS(=O)(=O)c2ccccc21 ZINC001159858321 1073236694 /nfs/dbraw/zinc/23/66/94/1073236694.db2.gz BJHGYEXVAZJQKS-AUSJPIAWSA-N 0 1 436.534 -0.154 20 30 IBEDMN C[C@H](CC(=O)NC[C@@]1(CO)COC[C@@H]2CCCN21)/N=C1/NS(=O)(=O)c2ccccc21 ZINC001159858328 1073236827 /nfs/dbraw/zinc/23/68/27/1073236827.db2.gz BJHGYEXVAZJQKS-QEEYODRMSA-N 0 1 436.534 -0.154 20 30 IBEDMN C[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@]2(C1)COCCN(c1cccc(C#N)c1)C2 ZINC001160370484 1073256458 /nfs/dbraw/zinc/25/64/58/1073256458.db2.gz WWHGKEATOIYIKJ-BPXKWBHBSA-N 0 1 429.521 -0.172 20 30 IBEDMN C[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@@]2(C1)COCCN(c1cccc(C#N)c1)C2 ZINC001160370486 1073256320 /nfs/dbraw/zinc/25/63/20/1073256320.db2.gz WWHGKEATOIYIKJ-XWFZLUIHSA-N 0 1 429.521 -0.172 20 30 IBEDMN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N1CCCN(c2ccc(C#N)cn2)CC1 ZINC001160603493 1073265234 /nfs/dbraw/zinc/26/52/34/1073265234.db2.gz RGPHVENMKBLRQO-RDJZCZTQSA-N 0 1 427.509 -0.554 20 30 IBEDMN CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)[C@@](C)(N)CO ZINC001160981623 1073274613 /nfs/dbraw/zinc/27/46/13/1073274613.db2.gz IFFZONXUHLGSEP-AVYPCKFXSA-N 0 1 425.505 -0.222 20 30 IBEDMN CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)CNC(=O)CN ZINC001160981913 1073274523 /nfs/dbraw/zinc/27/45/23/1073274523.db2.gz POHWGFKJHNOKLN-GJZGRUSLSA-N 0 1 438.504 -0.856 20 30 IBEDMN C[C@@H](O)[C@H](N)C(=O)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(C)(C)CC(=O)N1CCCC1 ZINC001160981918 1073274570 /nfs/dbraw/zinc/27/45/70/1073274570.db2.gz PUYHNPUOSJXCSC-LLDVTBCESA-N 0 1 425.505 -0.223 20 30 IBEDMN C[C@H](c1ccccc1)N(C(=O)CNC(=O)CNC(=O)CNC(=O)CN)C1=CC(=O)CCC1 ZINC001161508694 1073289598 /nfs/dbraw/zinc/28/95/98/1073289598.db2.gz DSIGZWKOLSEVBA-OAHLLOKOSA-N 0 1 443.504 -0.480 20 30 IBEDMN C=CCOC(=O)N[C@@H]1CCCN(C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1 ZINC001161536913 1073290250 /nfs/dbraw/zinc/29/02/50/1073290250.db2.gz LKMUFWVMXNRLKD-NJAFHUGGSA-N 0 1 434.493 -0.358 20 30 IBEDMN C=CCOC(=O)N[C@H]1CCCN(C(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1 ZINC001161536915 1073289984 /nfs/dbraw/zinc/28/99/84/1073289984.db2.gz LKMUFWVMXNRLKD-SZMVWBNQSA-N 0 1 434.493 -0.358 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC(NC(=O)N2CCOCC2)CC1)c1cc[nH]n1 ZINC001162640824 1073299314 /nfs/dbraw/zinc/29/93/14/1073299314.db2.gz XBSDHIJLXXSMPV-UHFFFAOYSA-N 0 1 436.469 -0.274 20 30 IBEDMN [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])c1nc2c(c(N3CCOCC3)n1)C[NH2+]C2 ZINC001163073284 1073302837 /nfs/dbraw/zinc/30/28/37/1073302837.db2.gz YYEOTSSQIODCGC-CYBMUJFWSA-N 0 1 434.459 -0.563 20 30 IBEDMN [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])c1nc2c(c(N3CCOCC3)n1)C[NH2+]C2 ZINC001163073285 1073302904 /nfs/dbraw/zinc/30/29/04/1073302904.db2.gz YYEOTSSQIODCGC-ZDUSSCGKSA-N 0 1 434.459 -0.563 20 30 IBEDMN Cc1ccc(CN2CCCN(C(=O)Cn3c(=O)c(C#N)cn(CCO)c3=O)CC2)cc1 ZINC001166524665 1073322965 /nfs/dbraw/zinc/32/29/65/1073322965.db2.gz UIZZMSYISMDTFN-UHFFFAOYSA-N 0 1 425.489 -0.083 20 30 IBEDMN CC(C)(C)OC(=O)N1CC[C@H](N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]1C(F)(F)F ZINC001168517174 1072746788 /nfs/dbraw/zinc/74/67/88/1072746788.db2.gz DTADDTYRWOXRTH-BSCCGWMCSA-N 0 1 430.420 -0.451 20 30 IBEDMN CC(C)(C)OC(=O)N1CC[C@@H](N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H]1C(F)(F)F ZINC001168517175 1072747027 /nfs/dbraw/zinc/74/70/27/1072747027.db2.gz DTADDTYRWOXRTH-KLVXDSBYSA-N 0 1 430.420 -0.451 20 30 IBEDMN CC(C)(C)OC(=O)N1CC[C@H](N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@@H]1C(F)(F)F ZINC001168517176 1072746910 /nfs/dbraw/zinc/74/69/10/1072746910.db2.gz DTADDTYRWOXRTH-PRSXHHODSA-N 0 1 430.420 -0.451 20 30 IBEDMN CC(C)(C)OC(=O)N1CC[C@@H](N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]1C(F)(F)F ZINC001168517177 1072746808 /nfs/dbraw/zinc/74/68/08/1072746808.db2.gz DTADDTYRWOXRTH-QQOHENMQSA-N 0 1 430.420 -0.451 20 30 IBEDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1cc(C#N)ccn1)c(N)nc2=O ZINC001169975760 1073629259 /nfs/dbraw/zinc/62/92/59/1073629259.db2.gz BTWAPNCCISHOKK-AWEZNQCLSA-N 0 1 426.437 -0.068 20 30 IBEDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1ccnc(C#N)c1)c(N)nc2=O ZINC001169983287 1073635050 /nfs/dbraw/zinc/63/50/50/1073635050.db2.gz USWKXFHSPOPXGH-AWEZNQCLSA-N 0 1 426.437 -0.068 20 30 IBEDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n(-c1cccc(C#N)n1)c(N)nc2=O ZINC001169983296 1073635074 /nfs/dbraw/zinc/63/50/74/1073635074.db2.gz VBANHBNUKJWIKU-AWEZNQCLSA-N 0 1 426.437 -0.068 20 30 IBEDMN C[C@H](Cc1cccc(C#N)c1)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N)c(=O)nc1N ZINC001171182480 1074074489 /nfs/dbraw/zinc/07/44/89/1074074489.db2.gz VUTOYPMUICBGDA-CIHIYUMESA-N 0 1 425.449 -0.572 20 30 IBEDMN C[C@@H](Cc1cccc(C#N)c1)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N)c(=O)nc1N ZINC001171182481 1074074469 /nfs/dbraw/zinc/07/44/69/1074074469.db2.gz VUTOYPMUICBGDA-YNCMYWQSSA-N 0 1 425.449 -0.572 20 30 IBEDMN COC(=O)C1(c2ccc(Cl)cc2)CCC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1 ZINC001172212539 1074126800 /nfs/dbraw/zinc/12/68/00/1074126800.db2.gz SRPFMHIEDXIBGJ-DFKSFJGTSA-N 0 1 429.897 -0.075 20 30 IBEDMN C[C@H](Cc1ccc(C#N)cc1)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N)c(=O)nc1N ZINC001172303251 1074127477 /nfs/dbraw/zinc/12/74/77/1074127477.db2.gz WEJQKQZSEBDSHS-CIHIYUMESA-N 0 1 425.449 -0.572 20 30 IBEDMN C[C@@H](Cc1ccc(C#N)cc1)n1c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2N)c(=O)nc1N ZINC001172303252 1074127408 /nfs/dbraw/zinc/12/74/08/1074127408.db2.gz WEJQKQZSEBDSHS-YNCMYWQSSA-N 0 1 425.449 -0.572 20 30 IBEDMN CC(C)(C)OC(=O)N1CC[C@@H](NCC(=O)N2CCC[C@H]2C(=O)NCC(N)=O)C[C@H]1C#N ZINC001172979707 1074129147 /nfs/dbraw/zinc/12/91/47/1074129147.db2.gz SFGQFGVRTJXOIT-ILXRZTDVSA-N 0 1 436.513 -0.540 20 30 IBEDMN CC(C)(C)OC(=O)N1CC[C@H](NCC(=O)N2CCC[C@H]2C(=O)NCC(N)=O)C[C@H]1C#N ZINC001172979717 1074129212 /nfs/dbraw/zinc/12/92/12/1074129212.db2.gz SFGQFGVRTJXOIT-KKUMJFAQSA-N 0 1 436.513 -0.540 20 30 IBEDMN CCOC(=O)CNC(=O)CNC(=O)CN[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1 ZINC001172980704 1074129143 /nfs/dbraw/zinc/12/91/43/1074129143.db2.gz CEEZXNGEKVLVMM-KBPBESRZSA-N 0 1 425.486 -0.337 20 30 IBEDMN CCOC(=O)CNC(=O)CNC(=O)CN[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C#N)C1 ZINC001172980707 1074129188 /nfs/dbraw/zinc/12/91/88/1074129188.db2.gz CEEZXNGEKVLVMM-KGLIPLIRSA-N 0 1 425.486 -0.337 20 30 IBEDMN O=C[C@H](NC1CCN(C(=O)c2ccc(Br)cc2)CC1)[C@@H](O)[C@H](O)[C@H](O)CO ZINC001173383571 1074131043 /nfs/dbraw/zinc/13/10/43/1074131043.db2.gz ROYBVHGGGXRBDT-YLFCFFPRSA-N 0 1 445.310 -0.714 20 30 IBEDMN O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@H]1CCCN(CCN2CCOCC2)C1 ZINC001175930543 1074142763 /nfs/dbraw/zinc/14/27/63/1074142763.db2.gz BBVWXIYXKAOLIF-INIZCTEOSA-N 0 1 435.550 -0.362 20 30 IBEDMN O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@@H]1CCCN(CCN2CCOCC2)C1 ZINC001175930544 1074142775 /nfs/dbraw/zinc/14/27/75/1074142775.db2.gz BBVWXIYXKAOLIF-MRXNPFEDSA-N 0 1 435.550 -0.362 20 30 IBEDMN CC(C)(CC(=O)N1CCCC1)N(CC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)Cc1nn[nH]n1 ZINC001176842890 1074153611 /nfs/dbraw/zinc/15/36/11/1074153611.db2.gz UMYLRZDPIPXZBM-KBPBESRZSA-N 0 1 434.476 -0.176 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1C[C@@H]2[C@H](C1)OCCN2c1cnccn1)c1cc[nH]n1 ZINC001177258286 1074158865 /nfs/dbraw/zinc/15/88/65/1074158865.db2.gz CXJZVHZSIUQKMC-UISHOYSNSA-N 0 1 429.437 -0.400 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1C[C@@H](NC(=O)C2CCC2)[C@H]2COC[C@H]21)c1cc[nH]n1 ZINC001177258312 1074157800 /nfs/dbraw/zinc/15/78/00/1074157800.db2.gz DZRHHEZDMDBVTL-RHZKTCQMSA-N 0 1 433.465 -0.164 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1[C@@H](C(=O)OC)CS[C@H]1C(=O)OC)c1cc[nH]n1 ZINC001177258342 1074157666 /nfs/dbraw/zinc/15/76/66/1074157666.db2.gz FVKNRHCBVAHEKT-BSILQFMISA-N 0 1 428.423 -0.690 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1[C@H](C(=O)OC)CS[C@H]1C(=O)OC)c1cc[nH]n1 ZINC001177258344 1074158261 /nfs/dbraw/zinc/15/82/61/1074158261.db2.gz FVKNRHCBVAHEKT-DXALGFNDSA-N 0 1 428.423 -0.690 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1[C@H](C(=O)OC)CS[C@@H]1C(=O)OC)c1cc[nH]n1 ZINC001177258345 1074158347 /nfs/dbraw/zinc/15/83/47/1074158347.db2.gz FVKNRHCBVAHEKT-IYQZBYSJSA-N 0 1 428.423 -0.690 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CCN(CCCS(C)(=O)=O)CC1)c1cc[nH]n1 ZINC001177258346 1074158226 /nfs/dbraw/zinc/15/82/26/1074158226.db2.gz FXYWTFMRTSXQTR-SILNSSARSA-N 0 1 429.499 -0.728 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1C[C@@H]2C(=O)N(c3cnn(C)c3)C[C@@H]2C1)c1cc[nH]n1 ZINC001177258462 1074158279 /nfs/dbraw/zinc/15/82/79/1074158279.db2.gz KCBQEQLSDYEETE-XBQKRCBLSA-N 0 1 429.437 -0.452 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1Cc2n[nH]c(C(=O)N3CCOCC3)c2C1)c1ccn[nH]1 ZINC001177258509 1074158171 /nfs/dbraw/zinc/15/81/71/1074158171.db2.gz LITIBIQLWFRWPN-ULJHMMPZSA-N 0 1 445.436 -0.569 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1C[C@@H]2[C@H](C1)OCCN2c1ccc(C)nn1)c1cc[nH]n1 ZINC001177258636 1074158190 /nfs/dbraw/zinc/15/81/90/1074158190.db2.gz NCDAVDUSWGTICL-BYPKIXTLSA-N 0 1 443.464 -0.092 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CC[C@@H]2CN(CC)S(=O)(=O)[C@@H]2CC1)c1cc[nH]n1 ZINC001177258706 1074158327 /nfs/dbraw/zinc/15/83/27/1074158327.db2.gz PIISZJSWUWQPGZ-XTZAVPODSA-N 0 1 441.510 -0.034 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cnn(C)c1)c1cc[nH]n1 ZINC001177258722 1074158248 /nfs/dbraw/zinc/15/82/48/1074158248.db2.gz PWHTYSPMIZDWCF-VTTUBGBJSA-N 0 1 429.437 -0.167 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CC[C@H]2O[C@H](C(=O)NCC3CC3)C[C@H]21)c1cc[nH]n1 ZINC001177258745 1074158337 /nfs/dbraw/zinc/15/83/37/1074158337.db2.gz QRGBYTBQZIYADP-AQUZMEIWSA-N 0 1 433.465 -0.022 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CC[C@H]2[C@H]1CCN2C(=O)c1cnn(C)c1)c1cc[nH]n1 ZINC001177258751 1074158396 /nfs/dbraw/zinc/15/83/96/1074158396.db2.gz QYMTVPOQQWMQBU-NTNLXDHBSA-N 0 1 443.464 -0.057 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1C[C@@H]2[C@H](C1)OCCN2c1ncccn1)c1cc[nH]n1 ZINC001177258963 1074158370 /nfs/dbraw/zinc/15/83/70/1074158370.db2.gz VQCLOUYOBDGPAP-LRSNGPICSA-N 0 1 429.437 -0.400 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CCC[C@@H]2CN(S(C)(=O)=O)C[C@@H]21)c1cc[nH]n1 ZINC001177259008 1074158306 /nfs/dbraw/zinc/15/83/06/1074158306.db2.gz XMNIQBLICAHTQN-MKEDIBEFSA-N 0 1 427.483 -0.424 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CCCn2c(CN(C)C(C)=O)nnc2C1)c1cc[nH]n1 ZINC001177259013 1074158316 /nfs/dbraw/zinc/15/83/16/1074158316.db2.gz XSKJQKDEPALBRV-MOHJPFBDSA-N 0 1 446.468 -0.304 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CCCn2cnc(CNC(C)=O)c2C1)c1cc[nH]n1 ZINC001177259057 1074158381 /nfs/dbraw/zinc/15/83/81/1074158381.db2.gz ZDOHQXBVUKSJDA-MOHJPFBDSA-N 0 1 431.453 -0.041 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1C[C@H](C(=O)N(C)C)C2(CN(C(C)=O)C2)C1)c1cc[nH]n1 ZINC001177262323 1074158913 /nfs/dbraw/zinc/15/89/13/1074158913.db2.gz AQLBQMATDKECOF-RYPAHKROSA-N 0 1 448.480 -0.911 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1C[C@@H](C(=O)N(C)C)C2(CN(C(C)=O)C2)C1)c1cc[nH]n1 ZINC001177262328 1074158766 /nfs/dbraw/zinc/15/87/66/1074158766.db2.gz AQLBQMATDKECOF-UIFJYSFJSA-N 0 1 448.480 -0.911 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O)c1ccn[nH]1 ZINC001177262608 1074158926 /nfs/dbraw/zinc/15/89/26/1074158926.db2.gz FMWKDBWMRUYINT-BWFPOXOYSA-N 0 1 425.442 -0.210 20 30 IBEDMN CCOC(=O)CON=C(C(=O)Nc1cc(S(=O)(=O)NC)ccc1O)c1ccn[nH]1 ZINC001177263508 1074158796 /nfs/dbraw/zinc/15/87/96/1074158796.db2.gz YXORAXIUGOKJIM-QNGOZBTKSA-N 0 1 425.423 -0.054 20 30 IBEDMN CCOC(=O)CO/N=C(\C(=O)N1CCC(NC(=O)N2CCOCC2)CC1)c1cc[nH]n1 ZINC001177263615 1074158935 /nfs/dbraw/zinc/15/89/35/1074158935.db2.gz XBSDHIJLXXSMPV-QJOMJCCJSA-N 0 1 436.469 -0.274 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NCC(=O)NCC(=O)OCc1ccccc1)c1ccn[nH]1 ZINC001177263960 1074158829 /nfs/dbraw/zinc/15/88/29/1074158829.db2.gz LWWPVTQCOBSZAN-PLRJNAJWSA-N 0 1 445.432 -0.331 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NCCOCCOCCOCCOC)c1ccn[nH]1 ZINC001177264132 1074158780 /nfs/dbraw/zinc/15/87/80/1074158780.db2.gz SZYYMKQMFLEXNE-XLNRJJMWSA-N 0 1 430.458 -0.494 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)c1ccn[nH]1 ZINC001177265802 1074159329 /nfs/dbraw/zinc/15/93/29/1074159329.db2.gz ANMJQGAQBBQZMH-PUBOWXGGSA-N 0 1 444.448 -0.978 20 30 IBEDMN CCOC(=O)CON=C(C(=O)NC1(CCOC)CCS(=O)(=O)CC1)c1ccn[nH]1 ZINC001177266699 1074159235 /nfs/dbraw/zinc/15/92/35/1074159235.db2.gz NVRFRJAKDWMUGW-QNGOZBTKSA-N 0 1 430.483 -0.206 20 30 IBEDMN C#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC001179590075 1074191135 /nfs/dbraw/zinc/19/11/35/1074191135.db2.gz NXPCCEJTYKWBJI-JYJNAYRXSA-N 0 1 446.508 -0.170 20 30 IBEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C(C)C#N)C(=O)OCC ZINC001179902939 1074193030 /nfs/dbraw/zinc/19/30/30/1074193030.db2.gz WKYYLMDNRDIAGB-AGIUHOORSA-N 0 1 444.510 -0.932 20 30 IBEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)C(C)C#N)C(=O)OCC ZINC001179902940 1074192989 /nfs/dbraw/zinc/19/29/89/1074192989.db2.gz WKYYLMDNRDIAGB-AVGNSLFASA-N 0 1 444.510 -0.932 20 30 IBEDMN CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC001180784679 1074205052 /nfs/dbraw/zinc/20/50/52/1074205052.db2.gz ZCTZKAFKWWDRMG-KKUMJFAQSA-N 0 1 447.496 -0.280 20 30 IBEDMN C#CC(C)(C)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H](N)C(C)C)c(=O)nc1N ZINC001182638662 1074233057 /nfs/dbraw/zinc/23/30/57/1074233057.db2.gz FQUKQKYJLQVAOU-QWHCGFSZSA-N 0 1 448.480 -0.664 20 30 IBEDMN C#CC(C)(C)C(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H](N)C(C)C)c(=O)nc1N ZINC001182638663 1074233148 /nfs/dbraw/zinc/23/31/48/1074233148.db2.gz FQUKQKYJLQVAOU-STQMWFEESA-N 0 1 448.480 -0.664 20 30 IBEDMN CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)Cc1cnc[nH]1 ZINC001182984646 1074239042 /nfs/dbraw/zinc/23/90/42/1074239042.db2.gz URXHEYDIRPBXJK-BDXSIMOUSA-N 0 1 437.541 -0.110 20 30 IBEDMN CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CO)Cc1cnc[nH]1 ZINC001182984648 1074238979 /nfs/dbraw/zinc/23/89/79/1074238979.db2.gz URXHEYDIRPBXJK-OWSLCNJRSA-N 0 1 437.541 -0.110 20 30 IBEDMN C=C(CN1CCCC1)C(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001183043475 1074239516 /nfs/dbraw/zinc/23/95/16/1074239516.db2.gz SMRCZQINKDZLTC-KZNAEPCWSA-N 0 1 425.551 -0.241 20 30 IBEDMN C=C(CN1CCCC1)C(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001183043477 1074239475 /nfs/dbraw/zinc/23/94/75/1074239475.db2.gz SMRCZQINKDZLTC-RCCFBDPRSA-N 0 1 425.551 -0.241 20 30 IBEDMN CCCC#CC(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H](N)C(C)C)c(=O)nc1N ZINC001184275432 1074258811 /nfs/dbraw/zinc/25/88/11/1074258811.db2.gz BSNVDFGPOUARIX-DZGCQCFKSA-N 0 1 448.480 -0.520 20 30 IBEDMN CCCC#CC(=O)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H](N)C(C)C)c(=O)nc1N ZINC001184275433 1074258947 /nfs/dbraw/zinc/25/89/47/1074258947.db2.gz BSNVDFGPOUARIX-ZFWWWQNUSA-N 0 1 448.480 -0.520 20 30 IBEDMN CN1CCN(C)[C@@H](C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001185250144 1074265713 /nfs/dbraw/zinc/26/57/13/1074265713.db2.gz CYZYKOGDNACLSE-DENIHFKCSA-N 0 1 427.505 -0.235 20 30 IBEDMN CN1CCN(C)[C@@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001185250145 1074265666 /nfs/dbraw/zinc/26/56/66/1074265666.db2.gz CYZYKOGDNACLSE-KNQAVFIVSA-N 0 1 427.505 -0.235 20 30 IBEDMN CN1CCN(C)[C@H](C(=O)N2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001185250146 1074265672 /nfs/dbraw/zinc/26/56/72/1074265672.db2.gz CYZYKOGDNACLSE-SIKLNZKXSA-N 0 1 427.505 -0.235 20 30 IBEDMN CN1CCN(C)[C@H](C(=O)N2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)C1 ZINC001185250147 1074265791 /nfs/dbraw/zinc/26/57/91/1074265791.db2.gz CYZYKOGDNACLSE-UGKGYDQZSA-N 0 1 427.505 -0.235 20 30 IBEDMN N#Cc1cc(C(=O)N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)ccc1O ZINC001193505792 1074349768 /nfs/dbraw/zinc/34/97/68/1074349768.db2.gz IUWQLTAIQRGDDL-JFIYKMOQSA-N 0 1 433.486 -0.002 20 30 IBEDMN N#Cc1cc(C(=O)N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@@H]3C(=O)N2CCOCC2)ccc1O ZINC001193505793 1074349851 /nfs/dbraw/zinc/34/98/51/1074349851.db2.gz IUWQLTAIQRGDDL-LZLYRXPVSA-N 0 1 433.486 -0.002 20 30 IBEDMN N#Cc1cccc(C(=O)N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)c1O ZINC001193644039 1074350724 /nfs/dbraw/zinc/35/07/24/1074350724.db2.gz MMIFYWHUMYJMMN-DJIMGWMZSA-N 0 1 433.486 -0.002 20 30 IBEDMN N#Cc1cccc(C(=O)N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@@H]3C(=O)N2CCOCC2)c1O ZINC001193644040 1074350887 /nfs/dbraw/zinc/35/08/87/1074350887.db2.gz MMIFYWHUMYJMMN-USXIJHARSA-N 0 1 433.486 -0.002 20 30 IBEDMN N#Cc1ccc(C(=O)N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@H]3C(=O)N2CCOCC2)c(O)c1 ZINC001195740751 1074371862 /nfs/dbraw/zinc/37/18/62/1074371862.db2.gz DQODCRLSFNWZAK-QGPMSJSTSA-N 0 1 433.486 -0.002 20 30 IBEDMN N#Cc1ccc(C(=O)N2C[C@H]3[C@@H](C2)S(=O)(=O)CC[C@@H]3C(=O)N2CCOCC2)c(O)c1 ZINC001195740754 1074371813 /nfs/dbraw/zinc/37/18/13/1074371813.db2.gz DQODCRLSFNWZAK-YXJHDRRASA-N 0 1 433.486 -0.002 20 30 IBEDMN C[NH+]1CCN(c2cnccc2C(=O)N(CCC[NH3+])C[C@H](S)OP(=O)([O-])[O-])CC1 ZINC001198157574 1074390946 /nfs/dbraw/zinc/39/09/46/1074390946.db2.gz JZRYVTIDNWHMPL-HNNXBMFYSA-N 0 1 433.471 -0.010 20 30 IBEDMN C[NH+]1CCN(c2cnccc2C(=O)N(CCC[NH3+])C[C@@H](S)OP(=O)([O-])[O-])CC1 ZINC001198157575 1074390672 /nfs/dbraw/zinc/39/06/72/1074390672.db2.gz JZRYVTIDNWHMPL-OAHLLOKOSA-N 0 1 433.471 -0.010 20 30 IBEDMN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)Nc2nc(N)ccc2I)C1 ZINC001218505892 1073350325 /nfs/dbraw/zinc/35/03/25/1073350325.db2.gz ODCFIRQVYOIRRO-SVRRBLITSA-N 0 1 426.236 -0.086 20 30 IBEDMN Cc1ccc(S(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)N([O-])C(=N)c2nonc2N)cc1 ZINC001218516693 1073350279 /nfs/dbraw/zinc/35/02/79/1073350279.db2.gz CZRXXZQEZINYJB-LBPRGKRZSA-N 0 1 425.471 -0.021 20 30 IBEDMN N#Cc1sc(-c2ccc(F)cc2)cc1NC(=O)CNC(=O)CNC(=O)CNC(=O)CN ZINC001218541318 1073350807 /nfs/dbraw/zinc/35/08/07/1073350807.db2.gz KKEGBMJPZWHCMY-UHFFFAOYSA-N 0 1 446.464 -0.328 20 30 IBEDMN CCOC(=O)c1cnc2nc(SC)nn2c1NC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1 ZINC001218594982 1073352047 /nfs/dbraw/zinc/35/20/47/1073352047.db2.gz OWLLRJZTNISDSC-SCZZXKLOSA-N 0 1 444.495 -0.332 20 30 IBEDMN CC(C)(C)OC[C@H](N)C(=O)N1CCC[C@H]1C(=O)n1c(N)c(C#N)c(N)nc1=NC1CC1 ZINC001218597900 1073351886 /nfs/dbraw/zinc/35/18/86/1073351886.db2.gz ZFQJLOZKXUIWGV-KBPBESRZSA-N 0 1 430.513 -0.244 20 30 IBEDMN N#Cc1cnn2c1ncc(C#N)c2NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC001218637851 1073354882 /nfs/dbraw/zinc/35/48/82/1073354882.db2.gz QPGSRWFOTWICDB-HOTGVXAUSA-N 0 1 434.416 -0.836 20 30 IBEDMN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)n2c(=N)nc3ncc(-c4cccc(O)c4)nc3c2N)C1 ZINC001218646252 1073354923 /nfs/dbraw/zinc/35/49/23/1073354923.db2.gz HZGHPQSWVGNIFB-NEPJUHHUSA-N 0 1 445.461 -0.393 20 30 IBEDMN N#Cc1c2cc(N3CCCC3)nc(N)c2c(=N)n(C(=O)CNC(=O)CN)c1N1CCCC1 ZINC001218664000 1073355359 /nfs/dbraw/zinc/35/53/59/1073355359.db2.gz RQBXLOWKEHFFMU-UHFFFAOYSA-N 0 1 437.508 -0.115 20 30 IBEDMN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)Nc2ncc(N)cc2I)C1 ZINC001218679604 1073356033 /nfs/dbraw/zinc/35/60/33/1073356033.db2.gz NLYNRXHXNCCMCZ-APPZFPTMSA-N 0 1 426.236 -0.086 20 30 IBEDMN COc1ccc(N)c(N(C(=O)[C@@H]2C[C@@H](OS(C)(=O)=O)CN2)C2COC(C)(C)OC2)n1 ZINC001218684734 1073355796 /nfs/dbraw/zinc/35/57/96/1073355796.db2.gz IOLKNVQZRQPFPL-OCCSQVGLSA-N 0 1 444.510 -0.136 20 30 IBEDMN COc1cc2cc(C(N)=O)c(NC(=O)[C@@H]3C[C@@H](OS(C)(=O)=O)CN3)nc2cc1OC ZINC001218711322 1073356879 /nfs/dbraw/zinc/35/68/79/1073356879.db2.gz RLRDHAKGYRJLNA-MFKMUULPSA-N 0 1 438.462 -0.004 20 30 IBEDMN COC(=O)c1ccc(N2CCOCC2)cc1NC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1 ZINC001219169444 1073371125 /nfs/dbraw/zinc/37/11/25/1073371125.db2.gz CLZCACWDVZARLX-CJNGLKHVSA-N 0 1 427.479 -0.045 20 30 IBEDMN C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]2(CC)c1cccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)c1 ZINC001219533736 1073372727 /nfs/dbraw/zinc/37/27/27/1073372727.db2.gz POJORRQDSJFUIY-ZMEGZZHBSA-N 0 1 428.489 -0.102 20 30 IBEDMN CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NC[C@]1(O)CCNC[C@@H]1F ZINC001219619398 1073373706 /nfs/dbraw/zinc/37/37/06/1073373706.db2.gz GXVWTZBADXLYRL-OVRZCMNMSA-N 0 1 444.548 -0.374 20 30 IBEDMN CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NC[C@]1(O)CCNC[C@@H]1F ZINC001219619399 1073374001 /nfs/dbraw/zinc/37/40/01/1073374001.db2.gz GXVWTZBADXLYRL-YJZCJGOMSA-N 0 1 444.548 -0.374 20 30 IBEDMN CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N=C(NC#N)c1ccncc1)C(=O)CF ZINC001219972460 1073382425 /nfs/dbraw/zinc/38/24/25/1073382425.db2.gz PMCMMCNNULAKHY-JDFRZJQESA-N 0 1 447.471 -0.673 20 30 IBEDMN COC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1 ZINC001220035183 1073383752 /nfs/dbraw/zinc/38/37/52/1073383752.db2.gz AIPPAAVRZIXDRN-CABCVRRESA-N 0 1 426.520 -0.114 20 30 IBEDMN C=CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CN ZINC001220131328 1073385247 /nfs/dbraw/zinc/38/52/47/1073385247.db2.gz KETSQPZLFBUSIK-SZMVWBNQSA-N 0 1 430.505 -0.103 20 30 IBEDMN NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1=C(c2ccccc2)C(=O)c2ccccc21 ZINC001220178912 1073386057 /nfs/dbraw/zinc/38/60/57/1073386057.db2.gz AKXBZABVNOMTQG-UHFFFAOYSA-N 0 1 449.467 -0.825 20 30 IBEDMN C#CCN1CCC(NC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC001220580186 1073400389 /nfs/dbraw/zinc/40/03/89/1073400389.db2.gz CQGXQAFKVXZQRR-UHFFFAOYSA-N 0 1 434.566 -0.070 20 30 IBEDMN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)N=C(N)c1ccc(C(N)=O)cc1 ZINC001220643431 1073401700 /nfs/dbraw/zinc/40/17/00/1073401700.db2.gz DWYTVLORBGOKNB-JQFCIGGWSA-N 0 1 444.536 -0.114 20 30 IBEDMN CCOC(=O)C1(NC(=O)[C@H]2O[C@@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C)CNC1 ZINC001220851208 1073408001 /nfs/dbraw/zinc/40/80/01/1073408001.db2.gz MHIPBYZNILYMOL-JYJNAYRXSA-N 0 1 440.541 -0.532 20 30 IBEDMN CCOC(=O)C1(NC(=O)[C@H]2O[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)NCCC(C)C)CNC1 ZINC001220851209 1073408081 /nfs/dbraw/zinc/40/80/81/1073408081.db2.gz MHIPBYZNILYMOL-PMPSAXMXSA-N 0 1 440.541 -0.532 20 30 IBEDMN CS(=O)(=O)O[C@H]1CN[C@H](C(=O)NC2(Cc3cccnc3)CCS(=O)(=O)CC2)C1 ZINC001221028372 1073414456 /nfs/dbraw/zinc/41/44/56/1073414456.db2.gz OFRZWHZGPOVYTN-CABCVRRESA-N 0 1 431.536 -0.606 20 30 IBEDMN C=C[C@@H]1C[C@]1(N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O ZINC001221232912 1073419515 /nfs/dbraw/zinc/41/95/15/1073419515.db2.gz OKRLLBNXEHATIU-UMCXVIDHSA-N 0 1 427.571 -0.740 20 30 IBEDMN C=CCOC(=O)N1CCC(CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1 ZINC001221299644 1073422846 /nfs/dbraw/zinc/42/28/46/1073422846.db2.gz FXDURIVIQMRSSD-OALUTQOASA-N 0 1 448.520 -0.110 20 30 IBEDMN COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1 ZINC001221338226 1073423834 /nfs/dbraw/zinc/42/38/34/1073423834.db2.gz VJGOYGLVLOGOEY-UGUYLWEFSA-N 0 1 449.570 -0.072 20 30 IBEDMN COc1nc(C(=NC(=O)[C@H]2CCS(=O)(=O)C23CNC3)NO)ccc1-n1cnc(C)c1 ZINC001221358223 1073426783 /nfs/dbraw/zinc/42/67/83/1073426783.db2.gz NLLJOIFVJOMFMT-GFCCVEGCSA-N 0 1 434.478 -0.387 20 30 IBEDMN COc1nc(C(=NC(=O)[C@@H]2CCS(=O)(=O)C23CNC3)NO)ccc1-n1cnc(C)c1 ZINC001221358225 1073426856 /nfs/dbraw/zinc/42/68/56/1073426856.db2.gz NLLJOIFVJOMFMT-LBPRGKRZSA-N 0 1 434.478 -0.387 20 30 IBEDMN C[C@@H](C[NH+]1CCN(c2ccccn2)CC1)NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1 ZINC001222126665 1073435183 /nfs/dbraw/zinc/43/51/83/1073435183.db2.gz XZWVKZQYYCLSEY-HNNXBMFYSA-N 0 1 438.492 -0.007 20 30 IBEDMN C[C@H](C[NH+]1CCN(c2ccccn2)CC1)NC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1 ZINC001222126666 1073435078 /nfs/dbraw/zinc/43/50/78/1073435078.db2.gz XZWVKZQYYCLSEY-OAHLLOKOSA-N 0 1 438.492 -0.007 20 30 IBEDMN O=C1[N-]C(=O)C(=Nc2c(=O)[nH]c(=O)[nH]c2O[C@@H]2CC[N@@H+](Cc3ccccc3)C2)C(=O)N1 ZINC001227472024 1073449515 /nfs/dbraw/zinc/44/95/15/1073449515.db2.gz JSSCYTUMOGVGCE-LLVKDONJSA-N 0 1 426.389 -0.020 20 30 IBEDMN O=C1[N-]C(=O)C(=Nc2c(=O)[nH]c(=O)[nH]c2O[C@H]2CC[N@@H+](Cc3ccccc3)C2)C(=O)N1 ZINC001227472025 1073449140 /nfs/dbraw/zinc/44/91/40/1073449140.db2.gz JSSCYTUMOGVGCE-NSHDSACASA-N 0 1 426.389 -0.020 20 30 IBEDMN Cn1cc(CN2CCOC[C@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)c(=O)n(C)c1=O ZINC001231769228 1073470352 /nfs/dbraw/zinc/47/03/52/1073470352.db2.gz FYHLWRGKVKPMME-JOCHJYFZSA-N 0 1 439.472 -0.410 20 30 IBEDMN Cn1cc(CN2CCOC[C@@]3(CN(c4ccc(C#N)cc4)C(=O)CO3)C2)c(=O)n(C)c1=O ZINC001231769231 1073470253 /nfs/dbraw/zinc/47/02/53/1073470253.db2.gz FYHLWRGKVKPMME-QFIPXVFZSA-N 0 1 439.472 -0.410 20 30 IBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)NCc2n[nH]c(COc3ccccc3)n2)CC1 ZINC001234576657 1073474932 /nfs/dbraw/zinc/47/49/32/1073474932.db2.gz DGLULHVKFCQOLC-UHFFFAOYSA-N 0 1 433.494 -0.322 20 30 IBEDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n([C@H]1CCN[C@H](C#N)C1)c(N)nc2=O ZINC001246267294 1073506989 /nfs/dbraw/zinc/50/69/89/1073506989.db2.gz MTBASAQCGPYWBR-IHRRRGAJSA-N 0 1 432.485 -0.508 20 30 IBEDMN CC(C)[C@H](N)C(=O)OCCOCn1cnc2c1n([C@@H]1CCN[C@H](C#N)C1)c(N)nc2=O ZINC001246267330 1073507106 /nfs/dbraw/zinc/50/71/06/1073507106.db2.gz MTBASAQCGPYWBR-MJBXVCDLSA-N 0 1 432.485 -0.508 20 30 IBEDMN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN[C@@H]1CCN[C@H](C#N)C1)C(N)=O ZINC001246447498 1073511016 /nfs/dbraw/zinc/51/10/16/1073511016.db2.gz IHIRXEKKHUXSCM-UGUYLWEFSA-N 0 1 426.587 -0.526 20 30 IBEDMN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN[C@H]1CCN[C@H](C#N)C1)C(N)=O ZINC001246447507 1073510992 /nfs/dbraw/zinc/51/09/92/1073510992.db2.gz IHIRXEKKHUXSCM-VGWMRTNUSA-N 0 1 426.587 -0.526 20 30 IBEDMN N#C[C@@H]1C[C@@H](n2cnc(C[C@H](N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)CCN1 ZINC001246527945 1073513638 /nfs/dbraw/zinc/51/36/38/1073513638.db2.gz ZNSWUFAWHHPUEG-CBVHJVASSA-N 0 1 425.493 -0.512 20 30 IBEDMN N#C[C@@H]1C[C@H](n2cnc(C[C@H](N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)CCN1 ZINC001246527955 1073513506 /nfs/dbraw/zinc/51/35/06/1073513506.db2.gz ZNSWUFAWHHPUEG-FXECBMLZSA-N 0 1 425.493 -0.512 20 30 IBEDMN N#Cc1cc(Cl)c(-c2noc(CNC(=O)CNC(=O)CNC(=O)CN)n2)cc1Cl ZINC001248546513 1073533192 /nfs/dbraw/zinc/53/31/92/1073533192.db2.gz DIVRPPKNXGOZAU-UHFFFAOYSA-N 0 1 440.247 -0.278 20 30 IBEDMN CC(C)(C)c1ccc(-c2noc(CNC(=O)CNC(=O)CNC(=O)CN)n2)c(C#N)c1 ZINC001248546769 1073533408 /nfs/dbraw/zinc/53/34/08/1073533408.db2.gz GOPFHRXPNUPLRL-UHFFFAOYSA-N 0 1 427.465 -0.287 20 30 IBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)CC1 ZINC001251669312 1073548997 /nfs/dbraw/zinc/54/89/97/1073548997.db2.gz DPPNWDVRIOPGBN-UHFFFAOYSA-N 0 1 448.593 -0.224 20 30 IBEDMN C=CCOC[C@@H](O)CNCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O ZINC001252497420 1073559436 /nfs/dbraw/zinc/55/94/36/1073559436.db2.gz QWTHDZFVRQCISP-JYJNAYRXSA-N 0 1 432.587 -0.606 20 30 IBEDMN C=CCOC[C@H](O)CNCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O ZINC001252497421 1073559655 /nfs/dbraw/zinc/55/96/55/1073559655.db2.gz QWTHDZFVRQCISP-PMPSAXMXSA-N 0 1 432.587 -0.606 20 30 IBEDMN C=C[C@@](C)(O)CN[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC(C)=O ZINC001252578492 1073560863 /nfs/dbraw/zinc/56/08/63/1073560863.db2.gz QVADNFMXYFISQO-MGYGNFHQSA-N 0 1 431.438 -0.404 20 30 IBEDMN C=C[C@](C)(O)CN[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC(C)=O ZINC001252578493 1073560790 /nfs/dbraw/zinc/56/07/90/1073560790.db2.gz QVADNFMXYFISQO-UPGMHYFXSA-N 0 1 431.438 -0.404 20 30 IBEDMN CC(=O)N(c1nc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cs1)C1CC1 ZINC001253303351 1073568065 /nfs/dbraw/zinc/56/80/65/1073568065.db2.gz COJKZZHIUPXARZ-UHFFFAOYSA-N 0 1 426.480 -0.632 20 30 IBEDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H]1CC[C@H](C#N)C1)c(N)nc2=O ZINC001254634827 1073588513 /nfs/dbraw/zinc/58/85/13/1073588513.db2.gz CAGVRYSQTNPYPO-AJNGGQMLSA-N 0 1 447.496 -0.099 20 30 IBEDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H]1CC[C@@H](C#N)C1)c(N)nc2=O ZINC001254634830 1073588404 /nfs/dbraw/zinc/58/84/04/1073588404.db2.gz CAGVRYSQTNPYPO-KBXIAJHMSA-N 0 1 447.496 -0.099 20 30 IBEDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n([C@H]1CC[C@@H](C#N)C1)c(N)nc2=O ZINC001254634831 1073588543 /nfs/dbraw/zinc/58/85/43/1073588543.db2.gz CAGVRYSQTNPYPO-QPSCCSFWSA-N 0 1 447.496 -0.099 20 30 IBEDMN CC(C)[C@H](N)C(=O)OC[C@H](CO)OCn1cnc2c1n([C@@H]1CC[C@H](C#N)C1)c(N)nc2=O ZINC001254634832 1073588614 /nfs/dbraw/zinc/58/86/14/1073588614.db2.gz CAGVRYSQTNPYPO-XGUBFFRZSA-N 0 1 447.496 -0.099 20 30 IBEDMN CC(C)(C)OC(=O)N1CCOC2(CCC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC2)C1 ZINC001254716046 1073590083 /nfs/dbraw/zinc/59/00/83/1073590083.db2.gz IBZCZKWASVTBCU-ZAZJVJCNSA-N 0 1 432.514 -0.833 20 30 IBEDMN CC[C@H](CC#N)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H](N)C(C)C)c(=O)nc1N ZINC001255156740 1073593397 /nfs/dbraw/zinc/59/33/97/1073593397.db2.gz RIKNTMWQNUUOAO-HZSPNIEDSA-N 0 1 435.485 -0.099 20 30 IBEDMN CC[C@@H](CC#N)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H](N)C(C)C)c(=O)nc1N ZINC001255156742 1073593464 /nfs/dbraw/zinc/59/34/64/1073593464.db2.gz RIKNTMWQNUUOAO-IHRRRGAJSA-N 0 1 435.485 -0.099 20 30 IBEDMN CC[C@@H](CC#N)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@H](N)C(C)C)c(=O)nc1N ZINC001255156743 1073594155 /nfs/dbraw/zinc/59/41/55/1073594155.db2.gz RIKNTMWQNUUOAO-MELADBBJSA-N 0 1 435.485 -0.099 20 30 IBEDMN CC[C@H](CC#N)n1c2c(ncn2CO[C@@H](CO)COC(=O)[C@@H](N)C(C)C)c(=O)nc1N ZINC001255156744 1073594077 /nfs/dbraw/zinc/59/40/77/1073594077.db2.gz RIKNTMWQNUUOAO-RDBSUJKOSA-N 0 1 435.485 -0.099 20 30 IBEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@@H]1CCN(C)C1)C(=O)OCC ZINC001255421144 1073595316 /nfs/dbraw/zinc/59/53/16/1073595316.db2.gz JVJXQSLLNNNTKF-ILXRZTDVSA-N 0 1 446.570 -0.914 20 30 IBEDMN CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N[C@H]1CCN(C)C1)C(=O)OCC ZINC001255421153 1073596138 /nfs/dbraw/zinc/59/61/38/1073596138.db2.gz JVJXQSLLNNNTKF-KKUMJFAQSA-N 0 1 446.570 -0.914 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC001258283074 1073618416 /nfs/dbraw/zinc/61/84/16/1073618416.db2.gz IJVUTFLGOSDIRB-QFACEVIFSA-N 0 1 436.442 -0.462 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC001258290146 1073618299 /nfs/dbraw/zinc/61/82/99/1073618299.db2.gz IJVUTFLGOSDIRB-IQRFUGTFSA-N 0 1 436.442 -0.462 20 30 IBEDMN N#Cc1ccc(CS(=O)(=O)Nc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC001260039262 1073640134 /nfs/dbraw/zinc/64/01/34/1073640134.db2.gz VWLOILWHUMHVOE-YKTARERQSA-N 0 1 445.457 -0.144 20 30 IBEDMN N#CC(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1CCS(=O)(=O)CC1 ZINC001263290286 1073661035 /nfs/dbraw/zinc/66/10/35/1073661035.db2.gz JZXRFANIMHDKRE-DHMWGJHJSA-N 0 1 428.536 -0.322 20 30 IBEDMN N#CC(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)C(=O)N1CCS(=O)(=O)CC1 ZINC001263290287 1073661084 /nfs/dbraw/zinc/66/10/84/1073661084.db2.gz JZXRFANIMHDKRE-PAPYEOQZSA-N 0 1 428.536 -0.322 20 30 IBEDMN N#CC(C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)C(=O)N1CCS(=O)(=O)CC1 ZINC001263290288 1073661042 /nfs/dbraw/zinc/66/10/42/1073661042.db2.gz JZXRFANIMHDKRE-RJZRQDKASA-N 0 1 428.536 -0.322 20 30 IBEDMN N#CC(C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)C(=O)N1CCS(=O)(=O)CC1 ZINC001263290289 1073661071 /nfs/dbraw/zinc/66/10/71/1073661071.db2.gz JZXRFANIMHDKRE-UXOAXIEHSA-N 0 1 428.536 -0.322 20 30 IBEDMN C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001300489002 1074342372 /nfs/dbraw/zinc/34/23/72/1074342372.db2.gz YSWSTIKRINVNIA-APWZRJJASA-N 0 1 433.538 -0.628 20 30 IBEDMN C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001300489003 1074342234 /nfs/dbraw/zinc/34/22/34/1074342234.db2.gz YSWSTIKRINVNIA-LPHOPBHVSA-N 0 1 433.538 -0.628 20 30 IBEDMN C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 ZINC001300489004 1074342313 /nfs/dbraw/zinc/34/23/13/1074342313.db2.gz YSWSTIKRINVNIA-QFBILLFUSA-N 0 1 433.538 -0.628 20 30 IBEDMN C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 ZINC001300489006 1074342166 /nfs/dbraw/zinc/34/21/66/1074342166.db2.gz YSWSTIKRINVNIA-VQIMIIECSA-N 0 1 433.538 -0.628 20 30 IBEDMN C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1nnc(C)[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC001300491294 1074342613 /nfs/dbraw/zinc/34/26/13/1074342613.db2.gz GMBJOEFPSPUYQA-KBPBESRZSA-N 0 1 432.510 -0.475 20 30 IBEDMN C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1nc(C)n[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC001300491294 1074342605 /nfs/dbraw/zinc/34/26/05/1074342605.db2.gz GMBJOEFPSPUYQA-KBPBESRZSA-N 0 1 432.510 -0.475 20 30 IBEDMN C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1nnc(C)[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC001300491295 1074342691 /nfs/dbraw/zinc/34/26/91/1074342691.db2.gz GMBJOEFPSPUYQA-KGLIPLIRSA-N 0 1 432.510 -0.475 20 30 IBEDMN C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1nc(C)n[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC001300491295 1074342682 /nfs/dbraw/zinc/34/26/82/1074342682.db2.gz GMBJOEFPSPUYQA-KGLIPLIRSA-N 0 1 432.510 -0.475 20 30 IBEDMN C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1nnc(C)[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC001300491296 1074342645 /nfs/dbraw/zinc/34/26/45/1074342645.db2.gz GMBJOEFPSPUYQA-UONOGXRCSA-N 0 1 432.510 -0.475 20 30 IBEDMN C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1nc(C)n[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC001300491296 1074342640 /nfs/dbraw/zinc/34/26/40/1074342640.db2.gz GMBJOEFPSPUYQA-UONOGXRCSA-N 0 1 432.510 -0.475 20 30 IBEDMN C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1nnc(C)[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC001300491297 1074342718 /nfs/dbraw/zinc/34/27/18/1074342718.db2.gz GMBJOEFPSPUYQA-ZIAGYGMSSA-N 0 1 432.510 -0.475 20 30 IBEDMN C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1nc(C)n[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC001300491297 1074342710 /nfs/dbraw/zinc/34/27/10/1074342710.db2.gz GMBJOEFPSPUYQA-ZIAGYGMSSA-N 0 1 432.510 -0.475 20 30 IBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2n[nH]c(C)c2I)CC1 ZINC001302923654 1073922035 /nfs/dbraw/zinc/92/20/35/1073922035.db2.gz CBXSWZYIYNXAMQ-UHFFFAOYSA-N 0 1 437.263 -0.452 20 30 IBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)NCc2n[nH]c(-c3ccc(OC)cc3)n2)CC1 ZINC001312055490 1074032876 /nfs/dbraw/zinc/03/28/76/1074032876.db2.gz QKFRPEZBBDJKHA-UHFFFAOYSA-N 0 1 433.494 -0.225 20 30 IBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)NCc2nc(-c3ccc(OC)cc3)n[nH]2)CC1 ZINC001312055490 1074032868 /nfs/dbraw/zinc/03/28/68/1074032868.db2.gz QKFRPEZBBDJKHA-UHFFFAOYSA-N 0 1 433.494 -0.225 20 30 IBEDMN C[C@@H](C[NH+]1CCN(c2ccccn2)CC1)NC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O ZINC001312057219 1074033002 /nfs/dbraw/zinc/03/30/02/1074033002.db2.gz BVQAEZSNKNOZOP-HNNXBMFYSA-N 0 1 426.481 -0.275 20 30 IBEDMN C[C@H](C[NH+]1CCN(c2ccccn2)CC1)NC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O ZINC001312057224 1074032785 /nfs/dbraw/zinc/03/27/85/1074032785.db2.gz BVQAEZSNKNOZOP-OAHLLOKOSA-N 0 1 426.481 -0.275 20 30 IBEDMN CN(C)CC#CCNC(=O)NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 ZINC001312376847 1074034883 /nfs/dbraw/zinc/03/48/83/1074034883.db2.gz LBOBMXAHLCDPMI-UHFFFAOYSA-N 0 1 446.551 -0.345 20 30 IBEDMN N#Cc1cn(C2CN(C(=O)N[C@H]3CCC[N@@H+](CCN4CCOCC4)C3)C2)c(=O)[n-]c1=O ZINC001313204884 1074040541 /nfs/dbraw/zinc/04/05/41/1074040541.db2.gz GNXSDQUZNZZSFN-INIZCTEOSA-N 0 1 431.497 -0.817 20 30 IBEDMN N#Cc1cn(C2CN(C(=O)N[C@@H]3CCC[N@@H+](CCN4CCOCC4)C3)C2)c(=O)[n-]c1=O ZINC001313204885 1074040787 /nfs/dbraw/zinc/04/07/87/1074040787.db2.gz GNXSDQUZNZZSFN-MRXNPFEDSA-N 0 1 431.497 -0.817 20 30 IBEDMN COCCCN(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 ZINC001316031545 1074111223 /nfs/dbraw/zinc/11/12/23/1074111223.db2.gz QWOZEYGSGOWLJK-CVEARBPZSA-N 0 1 426.543 -0.123 20 30 IBEDMN COCCCN(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 ZINC001316031555 1074111377 /nfs/dbraw/zinc/11/13/77/1074111377.db2.gz QWOZEYGSGOWLJK-HOTGVXAUSA-N 0 1 426.543 -0.123 20 30 IBEDMN COCCCN(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 ZINC001316031559 1074112119 /nfs/dbraw/zinc/11/21/19/1074112119.db2.gz QWOZEYGSGOWLJK-HZPDHXFCSA-N 0 1 426.543 -0.123 20 30 IBEDMN COCCCN(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 ZINC001316031562 1074111254 /nfs/dbraw/zinc/11/12/54/1074111254.db2.gz QWOZEYGSGOWLJK-JKSUJKDBSA-N 0 1 426.543 -0.123 20 30 IBEDMN CN(C)CC(=O)N1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1 ZINC001318535722 1074168286 /nfs/dbraw/zinc/16/82/86/1074168286.db2.gz LTXPYNJJGTUOGU-KRWDZBQOSA-N 0 1 426.477 -0.004 20 30 IBEDMN CN(C)CC(=O)N1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1 ZINC001318535725 1074168272 /nfs/dbraw/zinc/16/82/72/1074168272.db2.gz LTXPYNJJGTUOGU-QGZVFWFLSA-N 0 1 426.477 -0.004 20 30 IBEDMN C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2nc(C)n(-c3nc(C(F)(F)F)n[n-]3)n2)CC1 ZINC001319319381 1074190503 /nfs/dbraw/zinc/19/05/03/1074190503.db2.gz DYTCRPSEONOPQW-UHFFFAOYSA-N 0 1 439.402 -0.390 20 30 IBEDMN C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2nc(C)n(-c3nc(C(F)(F)F)n[n-]3)n2)CC1 ZINC001319319381 1074190499 /nfs/dbraw/zinc/19/04/99/1074190499.db2.gz DYTCRPSEONOPQW-UHFFFAOYSA-N 0 1 439.402 -0.390 20 30 IBEDMN C#CCNC(=O)CN1CCCN(C(=O)c2nc(C)n(-c3nnc(C(F)(F)F)[nH]3)n2)CC1 ZINC001319319381 1074190496 /nfs/dbraw/zinc/19/04/96/1074190496.db2.gz DYTCRPSEONOPQW-UHFFFAOYSA-N 0 1 439.402 -0.390 20 30 IBEDMN Cn1cc(S(=O)(=O)[N-]N=Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)c(=O)n(C)c1=O ZINC001319512813 1074196428 /nfs/dbraw/zinc/19/64/28/1074196428.db2.gz GNQZDYBWNFIOHS-UHFFFAOYSA-N 0 1 438.485 -0.713 20 30 IBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCC(OCC(N)=O)CC2)CC1 ZINC001323614549 1074259352 /nfs/dbraw/zinc/25/93/52/1074259352.db2.gz WMVQGYPMJWRVSS-UHFFFAOYSA-N 0 1 449.533 -0.643 20 30 IBEDMN CC(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC001324161786 1074264515 /nfs/dbraw/zinc/26/45/15/1074264515.db2.gz AZRQGRYPGDIZMS-UHFFFAOYSA-N 0 1 433.446 -0.560 20 30 IBEDMN Cc1c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(=O)n(-c2ccccc2)n1C ZINC001340767158 1074319260 /nfs/dbraw/zinc/31/92/60/1074319260.db2.gz WVMVJVFAQFZLLP-UHFFFAOYSA-N 0 1 432.462 -0.806 20 30 IBEDMN C#CCNC(=O)CN1CCN(C(=O)c2nc(C)n(-c3nnc(C(F)(F)F)[nH]3)n2)CC1 ZINC001342820542 1074323168 /nfs/dbraw/zinc/32/31/68/1074323168.db2.gz NXUHHWGILTUPJN-UHFFFAOYSA-N 0 1 425.375 -0.780 20 30 IBEDMN N#CC(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N1CCS(=O)(=O)CC1 ZINC001356016884 1074350103 /nfs/dbraw/zinc/35/01/03/1074350103.db2.gz JZXRFANIMHDKRE-JURCDPSOSA-N 0 1 428.536 -0.322 20 30 IBEDMN C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1nnc(C)[nH]1 ZINC001358979044 1074359629 /nfs/dbraw/zinc/35/96/29/1074359629.db2.gz BBICUZHSTGAZKI-HNNXBMFYSA-N 0 1 432.510 -0.647 20 30 IBEDMN C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1nc(C)n[nH]1 ZINC001358979044 1074359621 /nfs/dbraw/zinc/35/96/21/1074359621.db2.gz BBICUZHSTGAZKI-HNNXBMFYSA-N 0 1 432.510 -0.647 20 30 IBEDMN C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1nnc(C)[nH]1 ZINC001358979045 1074359552 /nfs/dbraw/zinc/35/95/52/1074359552.db2.gz BBICUZHSTGAZKI-OAHLLOKOSA-N 0 1 432.510 -0.647 20 30 IBEDMN C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1nc(C)n[nH]1 ZINC001358979045 1074359543 /nfs/dbraw/zinc/35/95/43/1074359543.db2.gz BBICUZHSTGAZKI-OAHLLOKOSA-N 0 1 432.510 -0.647 20 30 IBEDMN C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN(C)CCOC)CC1 ZINC001359036505 1074361878 /nfs/dbraw/zinc/36/18/78/1074361878.db2.gz YARHDOHGYJGNFL-GOSISDBHSA-N 0 1 438.598 -0.096 20 30 IBEDMN C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN(C)CCOC)CC1 ZINC001359036506 1074361806 /nfs/dbraw/zinc/36/18/06/1074361806.db2.gz YARHDOHGYJGNFL-SFHVURJKSA-N 0 1 438.598 -0.096 20 30 IBEDMN C#CCNC(=O)CN1CCN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCCC2)CC1 ZINC001449059241 1074449350 /nfs/dbraw/zinc/44/93/50/1074449350.db2.gz IOISGGXAOCKDBG-IBGZPJMESA-N 0 1 428.537 -0.089 20 30 IBEDMN CCOC(=O)CON=C(C(=O)N1CCC(N2CCCS2(=O)=O)CC1)c1cc[nH]n1 ZINC001451378945 1074459016 /nfs/dbraw/zinc/45/90/16/1074459016.db2.gz GMYFDMMUNHLIHM-UHFFFAOYSA-N 0 1 427.483 -0.280 20 30 IBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2c[nH]c3cc(OC)cc(OC)c3c2=O)CC1 ZINC001455115397 1074480939 /nfs/dbraw/zinc/48/09/39/1074480939.db2.gz ORPWDNADLYCMDE-UHFFFAOYSA-N 0 1 434.474 -0.229 20 30 IBEDMN C=CCn1nc(C)c(-c2cc(C(=O)N3CCN([C@@H]4CS(=O)(=O)C[C@@H]4O)CC3)n[nH]2)c1C ZINC001457605105 1074499278 /nfs/dbraw/zinc/49/92/78/1074499278.db2.gz XJEQOOFMBSQYFB-MSOLQXFVSA-N 0 1 448.549 -0.008 20 30 IBEDMN C=CCn1nc(C)c(-c2cc(C(=O)N3CCN([C@@H]4CS(=O)(=O)C[C@H]4O)CC3)n[nH]2)c1C ZINC001457605136 1074499327 /nfs/dbraw/zinc/49/93/27/1074499327.db2.gz XJEQOOFMBSQYFB-QZTJIDSGSA-N 0 1 448.549 -0.008 20 30 IBEDMN C=CCn1nc(C)c(-c2cc(C(=O)N3CCN([C@H]4CS(=O)(=O)C[C@@H]4O)CC3)n[nH]2)c1C ZINC001457605143 1074499313 /nfs/dbraw/zinc/49/93/13/1074499313.db2.gz XJEQOOFMBSQYFB-ROUUACIJSA-N 0 1 448.549 -0.008 20 30 IBEDMN C=CCn1nc(C)c(-c2cc(C(=O)N3CCN([C@H]4CS(=O)(=O)C[C@H]4O)CC3)n[nH]2)c1C ZINC001457605149 1074499343 /nfs/dbraw/zinc/49/93/43/1074499343.db2.gz XJEQOOFMBSQYFB-ZWKOTPCHSA-N 0 1 448.549 -0.008 20 30 IBEDMN COC(=O)CN(CCN1CCN(C)CC1)C(=O)c1cc(S(=O)(=O)CC#N)ccc1F ZINC001467509162 1074557186 /nfs/dbraw/zinc/55/71/86/1074557186.db2.gz STSMXMAVFSCORH-UHFFFAOYSA-N 0 1 440.497 -0.014 20 30 IBEDMN N#Cc1cn(CCNC(=O)NCCCN2CCN(c3cc[nH+]cc3)CC2)c(=O)[n-]c1=O ZINC001468363453 1074564345 /nfs/dbraw/zinc/56/43/45/1074564345.db2.gz MRMRDYAGIKJDSP-UHFFFAOYSA-N 0 1 426.481 -0.273 20 30 IBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)CC1 ZINC001471192052 1074592702 /nfs/dbraw/zinc/59/27/02/1074592702.db2.gz VGXNBWSLFLFRSG-UHFFFAOYSA-N 0 1 434.566 -0.267 20 30 IBEDMN