smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cnn2c1[nH]c(CN1CCN(S(N)(=O)=O)CC1)cc2=O ZINC000052487586 1073626077 /nfs/dbraw/zinc/62/60/77/1073626077.db2.gz MJIGTODJHIKUFF-UHFFFAOYSA-N 0 0 384.418 -1.067 20 10 GACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCN(S(N)(=O)=O)CC2)c1 ZINC000266469799 530094466 /nfs/dbraw/zinc/09/44/66/530094466.db2.gz SEIUILIUVLSAJL-UHFFFAOYSA-N 0 0 378.432 -1.275 20 10 GACDRN CCNc1nc2nnc(SCC(=O)NCC(=O)NCCO)n2c(NCC)n1 ZINC000269557413 1075547073 /nfs/dbraw/zinc/54/70/73/1075547073.db2.gz PXALWRGTEAFREH-UHFFFAOYSA-N 0 0 397.465 -1.300 20 10 GACDRN NC(=O)[C@@H]1CN(C(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)CCO1 ZINC000283936863 1075560646 /nfs/dbraw/zinc/56/06/46/1075560646.db2.gz HGILXGNMRUQLHV-HNNXBMFYSA-N 0 0 376.413 -1.148 20 10 GACDRN NC(=O)[C@H]1CN(C(=O)C(=O)NCc2ccc(N3CCOCC3)cc2)CCO1 ZINC000283936871 1075560712 /nfs/dbraw/zinc/56/07/12/1075560712.db2.gz HGILXGNMRUQLHV-OAHLLOKOSA-N 0 0 376.413 -1.148 20 10 GACDRN NC(=O)[C@@H]1CN(C(=O)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CCO1 ZINC000284019203 1075561070 /nfs/dbraw/zinc/56/10/70/1075561070.db2.gz RDRHJPYBQFZOTQ-HNNXBMFYSA-N 0 0 394.403 -1.009 20 10 GACDRN NC(=O)[C@H]1CN(C(=O)C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CCO1 ZINC000284019206 1075561022 /nfs/dbraw/zinc/56/10/22/1075561022.db2.gz RDRHJPYBQFZOTQ-OAHLLOKOSA-N 0 0 394.403 -1.009 20 10 GACDRN COc1ccc(N2CCN(CCNC(=O)C(=O)N3CCNC(=O)C3)CC2)cc1 ZINC000285689115 1075568996 /nfs/dbraw/zinc/56/89/96/1075568996.db2.gz ANGJDQGXFGUXDA-UHFFFAOYSA-N 0 0 389.456 -1.108 20 10 GACDRN CN(C)S(=O)(=O)NCCNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000294815528 530100732 /nfs/dbraw/zinc/10/07/32/530100732.db2.gz XDJGHJIYSITRBY-UHFFFAOYSA-N 0 0 380.448 -1.111 20 10 GACDRN CCOC(=O)c1cnn2c1[nH]c(CN1CCN3C(=O)C(=O)NC[C@@H]3C1)cc2=O ZINC000365863643 1075615703 /nfs/dbraw/zinc/61/57/03/1075615703.db2.gz SQGHNUZEFYSSSF-LLVKDONJSA-N 0 0 388.384 -1.246 20 10 GACDRN CCOC(=O)c1cnn2c1[nH]c(CN1CCN3C(=O)C(=O)NC[C@H]3C1)cc2=O ZINC000365863649 1075615711 /nfs/dbraw/zinc/61/57/11/1075615711.db2.gz SQGHNUZEFYSSSF-NSHDSACASA-N 0 0 388.384 -1.246 20 10 GACDRN CNS(=O)(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2O)CC1 ZINC000774272175 637411910 /nfs/dbraw/zinc/41/19/10/637411910.db2.gz IADMBHAJQRZYTJ-UHFFFAOYSA-N 0 0 392.459 -1.014 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC(C(N)=O)C(N)=O)CC2)cc1 ZINC000778226808 1075721396 /nfs/dbraw/zinc/72/13/96/1075721396.db2.gz SFQVRGSPQVWLJV-VOTSOKGWSA-N 0 0 389.412 -1.645 20 10 GACDRN C[C@H](CNC(=O)C(=O)NCc1ccc(N2CCOCC2)cc1)S(N)(=O)=O ZINC000781966964 1073566781 /nfs/dbraw/zinc/56/67/81/1073566781.db2.gz ZQHIMHIPFKFVQU-GFCCVEGCSA-N 0 0 384.458 -1.067 20 10 GACDRN C[C@@H](CNC(=O)C(=O)NCc1ccc(N2CCOCC2)cc1)S(N)(=O)=O ZINC000781966979 1073566849 /nfs/dbraw/zinc/56/68/49/1073566849.db2.gz ZQHIMHIPFKFVQU-LBPRGKRZSA-N 0 0 384.458 -1.067 20 10 GACDRN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)C(=O)N3CCNC(=O)C3)cc2)C1 ZINC000793729633 1075018272 /nfs/dbraw/zinc/01/82/72/1075018272.db2.gz APTZAHKEDGZAIS-AWEZNQCLSA-N 0 0 387.440 -1.037 20 10 GACDRN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)C(=O)N3CCNC(=O)C3)cc2)C1 ZINC000793729639 1075018323 /nfs/dbraw/zinc/01/83/23/1075018323.db2.gz APTZAHKEDGZAIS-CQSZACIVSA-N 0 0 387.440 -1.037 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C/C(=O)N[C@@H](CO)C(N)=O)CC2)cc1 ZINC000804353731 1074928501 /nfs/dbraw/zinc/92/85/01/1074928501.db2.gz ASSWWOIPVFURPS-LFAOLKIESA-N 0 0 376.413 -1.138 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C\C(=O)N[C@@H](CO)C(N)=O)CC2)cc1 ZINC000804353732 1074928492 /nfs/dbraw/zinc/92/84/92/1074928492.db2.gz ASSWWOIPVFURPS-XHPSBEMXSA-N 0 0 376.413 -1.138 20 10 GACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)NCCOCCS(N)(=O)=O)c1 ZINC000816594832 637438320 /nfs/dbraw/zinc/43/83/20/637438320.db2.gz QAOJYEJFAABUOT-UHFFFAOYSA-N 0 0 381.432 -1.201 20 10 GACDRN CNS(=O)(=O)NCC(=O)NCCN1CCN(c2ccc(OC)cc2)CC1 ZINC000822824533 1075050451 /nfs/dbraw/zinc/05/04/51/1075050451.db2.gz YPJJYNMWJLSTGH-UHFFFAOYSA-N 0 0 385.490 -1.013 20 10 GACDRN O=C(CN1CCNCC1=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827388429 1073505221 /nfs/dbraw/zinc/50/52/21/1073505221.db2.gz HCLAEJJPHLKISW-UHFFFAOYSA-N 0 0 380.470 -1.031 20 10 GACDRN COc1ccc(N2CCN(CCNC(=O)C(=O)N[C@H]3CCNC3=O)CC2)cc1 ZINC000827590608 1073509396 /nfs/dbraw/zinc/50/93/96/1073509396.db2.gz BIKSGKWAHYQKAO-INIZCTEOSA-N 0 0 389.456 -1.062 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@@H](O)C(N)=O)CC2)cc1 ZINC000834574689 1073863301 /nfs/dbraw/zinc/86/33/01/1073863301.db2.gz SBHGLKAYTMEROX-IDTUSYRASA-N 0 0 376.413 -1.138 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@H](O)C(N)=O)CC2)cc1 ZINC000834574693 1073863508 /nfs/dbraw/zinc/86/35/08/1073863508.db2.gz SBHGLKAYTMEROX-LFAOLKIESA-N 0 0 376.413 -1.138 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C/C(=O)NC[C@@H](O)C(N)=O)CC2)cc1 ZINC000834574697 1073863285 /nfs/dbraw/zinc/86/32/85/1073863285.db2.gz SBHGLKAYTMEROX-LQYUOIDQSA-N 0 0 376.413 -1.138 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C\C(=O)NC[C@H](O)C(N)=O)CC2)cc1 ZINC000834574699 1073863200 /nfs/dbraw/zinc/86/32/00/1073863200.db2.gz SBHGLKAYTMEROX-XHPSBEMXSA-N 0 0 376.413 -1.138 20 10 GACDRN COc1ccc(N2CCN(C(=O)CN3CCN(CC(N)=O)C(=O)C3)CC2)cc1 ZINC000839178354 1073868063 /nfs/dbraw/zinc/86/80/63/1073868063.db2.gz ILQYCJRMRIIWRX-UHFFFAOYSA-N 0 0 389.456 -1.027 20 10 GACDRN CCOC(=O)c1cnn2c1[nH]c(CN1CCN(CC(N)=O)C(=O)C1)cc2=O ZINC000839182589 1073868135 /nfs/dbraw/zinc/86/81/35/1073868135.db2.gz QLVXVKXJLSJJBK-UHFFFAOYSA-N 0 0 376.373 -1.259 20 10 GACDRN CN(C)c1ccc(CN(C)C(=O)C(=O)N2CCN(CC(N)=O)C(=O)C2)cc1 ZINC000839219555 1073868787 /nfs/dbraw/zinc/86/87/87/1073868787.db2.gz JXZVZNHZHUKESA-UHFFFAOYSA-N 0 0 375.429 -1.133 20 10 GACDRN CNS(=O)(=O)NCC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000846632256 637457262 /nfs/dbraw/zinc/45/72/62/637457262.db2.gz KXTBDCKCKNYTBB-UHFFFAOYSA-N 0 0 390.487 -1.409 20 10 GACDRN COc1ccc(N2CCN(S(=O)(=O)CCNS(N)(=O)=O)CC2)cc1 ZINC000849441872 637467047 /nfs/dbraw/zinc/46/70/47/637467047.db2.gz NTBNAVSUDXPURA-UHFFFAOYSA-N 0 0 378.476 -1.060 20 10 GACDRN COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)CNC(N)=O)CC2)cc1 ZINC000855581763 1075450378 /nfs/dbraw/zinc/45/03/78/1075450378.db2.gz LZFARBWFMGEGQL-UHFFFAOYSA-N 0 0 399.473 -1.069 20 10 GACDRN CN(C)S(=O)(=O)N1CC(NC(=O)c2cc(NS(C)(=O)=O)ccc2O)C1 ZINC000863545125 637483194 /nfs/dbraw/zinc/48/31/94/637483194.db2.gz IFFHUVIODBGEPD-UHFFFAOYSA-N 0 0 392.459 -1.016 20 10 GACDRN O=C(CN1CCNC(=O)C1)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000900277695 1073429317 /nfs/dbraw/zinc/42/93/17/1073429317.db2.gz CWMVUXHQCODAFT-UHFFFAOYSA-N 0 0 380.470 -1.031 20 10 GACDRN CN(C)c1ccc(CNC(=O)C(=O)N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000910994085 1074483049 /nfs/dbraw/zinc/48/30/49/1074483049.db2.gz VCEOZAVJDJMHDW-CABCVRRESA-N 0 0 380.470 -1.034 20 10 GACDRN COc1ccc(N2CCN(CCNC(=O)C(=O)N[C@H]3CNOC3)CC2)cc1 ZINC000911109719 1074485550 /nfs/dbraw/zinc/48/55/50/1074485550.db2.gz AXNYFXUFNJFDER-AWEZNQCLSA-N 0 0 377.445 -1.047 20 10 GACDRN COc1ccc(N2CCN(CCNC(=O)C(=O)N[C@@H]3CNOC3)CC2)cc1 ZINC000911109720 1074485535 /nfs/dbraw/zinc/48/55/35/1074485535.db2.gz AXNYFXUFNJFDER-CQSZACIVSA-N 0 0 377.445 -1.047 20 10 GACDRN CCOC(=O)c1cnn2c1[nH]c(COC(=O)CNC(=O)CNC(C)=O)cc2=O ZINC000919507642 1074666802 /nfs/dbraw/zinc/66/68/02/1074666802.db2.gz ORBSBRXVDYSUPQ-UHFFFAOYSA-N 0 0 393.356 -1.093 20 10 GACDRN Cn1c2ncn(CC(=O)NCCc3cc(O)c(O)cc3O)c2c(=O)n(C)c1=O ZINC001142391413 1073885438 /nfs/dbraw/zinc/88/54/38/1073885438.db2.gz MYSVSWNTVBULRV-UHFFFAOYSA-N 0 0 389.368 -1.091 20 10 GACDRN Cn1c2ncn(CC(=O)NCC(=O)c3ccc(O)c(O)c3)c2c(=O)n(C)c1=O ZINC001142391859 1073885844 /nfs/dbraw/zinc/88/58/44/1073885844.db2.gz XRVBHWLUQBOWAM-UHFFFAOYSA-N 0 0 387.352 -1.156 20 10 GACDRN N=c1nc2c(ncn2COCCO)c(N)n1C(=O)CN1C(=O)CSC1=S ZINC001144841505 1075061622 /nfs/dbraw/zinc/06/16/22/1075061622.db2.gz JSNMOAOHNMWZLO-UHFFFAOYSA-N 0 0 397.442 -1.239 20 10 GACDRN C[C@@H]1O[C@@H](OCCNC(=O)CN2C(=O)CSC2=S)[C@@H](O)[C@H](O)[C@@H]1O ZINC001144852850 1075061694 /nfs/dbraw/zinc/06/16/94/1075061694.db2.gz LQFNKCUORRPROO-NFOQIUCISA-N 0 0 380.444 -2.193 20 10 GACDRN CN(C)S(=O)(=O)N1CCN(C(=O)C(=O)NCCc2ccc(N)cc2)CC1 ZINC001261633458 1074237200 /nfs/dbraw/zinc/23/72/00/1074237200.db2.gz GXPMTPVRFMFAAH-UHFFFAOYSA-N 0 0 383.474 -1.122 20 10 GACDRN Cn1ncnc1C(=O)N1CC2(CN(C(=O)CN3C(=O)CSC3=S)C2)C1 ZINC001269879501 1074074352 /nfs/dbraw/zinc/07/43/52/1074074352.db2.gz QRHZMMNXWLWPCW-UHFFFAOYSA-N 0 0 380.455 -1.040 20 10 GACDRN CN(C)S(=O)(=O)N1CCC12CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001269897033 1074076129 /nfs/dbraw/zinc/07/61/29/1074076129.db2.gz ASDXIMYYZZRCHX-UHFFFAOYSA-N 0 0 378.501 -1.060 20 10 GACDRN CN(C)S(=O)(=O)N1CC2(CN(C(=O)CN3C(=O)CSC3=S)C2)C1 ZINC001269897453 1074076054 /nfs/dbraw/zinc/07/60/54/1074076054.db2.gz FCDNUSAXIIDOOB-UHFFFAOYSA-N 0 0 378.501 -1.203 20 10 GACDRN CN(C)C(=O)CN1C[C@@H]2CN(C(=O)CN3C(=O)CSC3=S)C[C@H](C1)O2 ZINC001269898233 1074076119 /nfs/dbraw/zinc/07/61/19/1074076119.db2.gz QANWEYIFWAVZII-PHIMTYICSA-N 0 0 386.499 -1.154 20 10 GACDRN CN(C)C(=O)CN1C[C@@H]2COC[C@H](C1)N2C(=O)CN1C(=O)CSC1=S ZINC001269898243 1074076066 /nfs/dbraw/zinc/07/60/66/1074076066.db2.gz QGCIOWBHOSOPKT-PHIMTYICSA-N 0 0 386.499 -1.154 20 10 GACDRN CN(C)C(=O)CN1CCO[C@H]2CN(C(=O)CN3C(=O)CSC3=S)C[C@H]21 ZINC001269898391 1074076046 /nfs/dbraw/zinc/07/60/46/1074076046.db2.gz RRBOQHKQFGFQKL-MNOVXSKESA-N 0 0 386.499 -1.154 20 10 GACDRN CN(C)C(=O)CN1CCO[C@H]2CN(C(=O)CN3C(=O)CSC3=S)C[C@@H]21 ZINC001269898392 1074075977 /nfs/dbraw/zinc/07/59/77/1074075977.db2.gz RRBOQHKQFGFQKL-QWRGUYRKSA-N 0 0 386.499 -1.154 20 10 GACDRN CN(C)S(=O)(=O)N1C[C@H]2C[C@@H](C1)N2C(=O)CN1C(=O)CSC1=S ZINC001269898418 1074076039 /nfs/dbraw/zinc/07/60/39/1074076039.db2.gz STASLMPLGBCVIJ-DTORHVGOSA-N 0 0 378.501 -1.062 20 10 GACDRN Cn1nnnc1NC(=O)[C@]12C[C@H]1CCN2C(=O)CN1C(=O)CSC1=S ZINC001271836644 1074247782 /nfs/dbraw/zinc/24/77/82/1074247782.db2.gz KEFHTMHJFBDFLM-UHLUBPPHSA-N 0 0 381.443 -1.000 20 10 GACDRN Cn1nnnc1NC(=O)[C@@]12C[C@@H]1CCN2C(=O)CN1C(=O)CSC1=S ZINC001271836645 1074247940 /nfs/dbraw/zinc/24/79/40/1074247940.db2.gz KEFHTMHJFBDFLM-WPPNPWJKSA-N 0 0 381.443 -1.000 20 10 GACDRN Cn1nnnc1NC(=O)[C@@]12C[C@@H]1CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001271836893 1074247877 /nfs/dbraw/zinc/24/78/77/1074247877.db2.gz LNIXGDGRJDFRJS-FUXBKTLASA-N 0 0 381.443 -1.143 20 10 GACDRN Cn1nnnc1NC(=O)[C@H]1CC12CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001271838563 1074247837 /nfs/dbraw/zinc/24/78/37/1074247837.db2.gz UKSFPWCSWKQWDT-SSDOTTSWSA-N 0 0 381.443 -1.143 20 10 GACDRN Cn1nnnc1NC(=O)[C@@H]1CC12CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001271838568 1074247841 /nfs/dbraw/zinc/24/78/41/1074247841.db2.gz UKSFPWCSWKQWDT-ZETCQYMHSA-N 0 0 381.443 -1.143 20 10 GACDRN O=C(CN1C(=O)CSC1=S)N1C[C@@H]2C(C(=O)NCC3COC3)=NO[C@@H]2C1 ZINC001271841078 1074248277 /nfs/dbraw/zinc/24/82/77/1074248277.db2.gz GJHRRFBCIVAILC-VHSXEESVSA-N 0 0 398.466 -1.178 20 10 GACDRN CN(C)C(=O)CNC(=O)[C@H]1CC12CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001271841993 1074248274 /nfs/dbraw/zinc/24/82/74/1074248274.db2.gz WJOCQHXJRVXCIH-SECBINFHSA-N 0 0 384.483 -1.100 20 10 GACDRN CN(C)C(=O)CNC(=O)[C@@H]1CC12CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001271841994 1074248296 /nfs/dbraw/zinc/24/82/96/1074248296.db2.gz WJOCQHXJRVXCIH-VIFPVBQESA-N 0 0 384.483 -1.100 20 10 GACDRN CN(C)C(=O)CNC(=O)[C@@]12C[C@@H]1CN(C(=O)CN1C(=O)CSC1=S)C2 ZINC001271842041 1074248301 /nfs/dbraw/zinc/24/83/01/1074248301.db2.gz XTDZMTVSWDFORK-RFAUZJTJSA-N 0 0 384.483 -1.100 20 10 GACDRN CN(C)S(=O)(=O)N1CC2(CN(C(=O)[C@@H](O)Cc3ccc(O)c(O)c3)C2)C1 ZINC001275670030 1075588118 /nfs/dbraw/zinc/58/81/18/1075588118.db2.gz OZWVGAGFIBEKEZ-AWEZNQCLSA-N 0 0 385.442 -1.048 20 10 GACDRN CN(C)S(=O)(=O)N1CC2(CN(C(=O)[C@H](O)Cc3ccc(O)c(O)c3)C2)C1 ZINC001275670031 1075588121 /nfs/dbraw/zinc/58/81/21/1075588121.db2.gz OZWVGAGFIBEKEZ-CQSZACIVSA-N 0 0 385.442 -1.048 20 10 GACDRN CS(=O)(=O)NCCNC(=O)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC001321597179 1074486027 /nfs/dbraw/zinc/48/60/27/1074486027.db2.gz IVUANBLQTJFUJX-UHFFFAOYSA-N 0 0 384.458 -1.195 20 10 GACDRN CNS(=O)(=O)CCNC(=O)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC001322685886 1074543865 /nfs/dbraw/zinc/54/38/65/1074543865.db2.gz ZMBREUVWHWSOAG-UHFFFAOYSA-N 0 0 384.458 -1.195 20 10 GACDRN O=C(NCCN1C(=O)CNC1=O)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC001324621386 1074661218 /nfs/dbraw/zinc/66/12/18/1074661218.db2.gz QGJKUCDHMBCUJL-UHFFFAOYSA-N 0 0 389.412 -1.193 20 10 GACDRN O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 ZINC001328374957 1074830923 /nfs/dbraw/zinc/83/09/23/1074830923.db2.gz UDWRDXABVKUDJK-BRWVUGGUSA-N 0 0 396.465 -1.050 20 10 GACDRN CC(=O)NCC(=O)NCC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001328489998 1074834716 /nfs/dbraw/zinc/83/47/16/1074834716.db2.gz WJZVSQICECTOEL-UHFFFAOYSA-N 0 0 396.469 -1.210 20 10 GACDRN NC(=O)[C@@H]1CN(C(=O)C(=O)NCc2ccc(N3CCC(O)CC3)cc2)CCO1 ZINC001328608227 1074839451 /nfs/dbraw/zinc/83/94/51/1074839451.db2.gz BRLLXLYREPPWAU-INIZCTEOSA-N 0 0 390.440 -1.023 20 10 GACDRN NC(=O)[C@H]1CN(C(=O)C(=O)NCc2ccc(N3CCC(O)CC3)cc2)CCO1 ZINC001328608230 1074839477 /nfs/dbraw/zinc/83/94/77/1074839477.db2.gz BRLLXLYREPPWAU-MRXNPFEDSA-N 0 0 390.440 -1.023 20 10 GACDRN CS(=O)(=O)NCCNC(=O)C(=O)NCc1ccc(N2CCC(O)CC2)cc1 ZINC001330321825 1074912781 /nfs/dbraw/zinc/91/27/81/1074912781.db2.gz UXFPBGROZSPCKK-UHFFFAOYSA-N 0 0 398.485 -1.071 20 10 GACDRN CNS(=O)(=O)CCNC(=O)C(=O)NCc1ccc(N2CCC(O)CC2)cc1 ZINC001330921579 1074926435 /nfs/dbraw/zinc/92/64/35/1074926435.db2.gz ZEDSICQMTIJSFM-UHFFFAOYSA-N 0 0 398.485 -1.071 20 10 GACDRN O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)N[C@H]1CCNC1=O ZINC001331062771 1074929994 /nfs/dbraw/zinc/92/99/94/1074929994.db2.gz XMZROFFQEPSCJU-AWEZNQCLSA-N 0 0 394.453 -1.458 20 10 GACDRN CN(Cc1ccccc1O)C(=O)C(=O)N1CC(S(=O)(=O)N2CCNCC2)C1 ZINC001331834325 1075005360 /nfs/dbraw/zinc/00/53/60/1075005360.db2.gz RXQWNIZNCOBVBU-UHFFFAOYSA-N 0 0 396.469 -1.204 20 10 GACDRN CN(C)C(=O)CNC(=O)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001333807238 1075037264 /nfs/dbraw/zinc/03/72/64/1075037264.db2.gz WCFYSEOWHLEFHL-UHFFFAOYSA-N 0 0 396.469 -1.258 20 10 GACDRN CN1C[C@@H](C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)NCC1=O ZINC001343869481 1075114826 /nfs/dbraw/zinc/11/48/26/1075114826.db2.gz ZONYLGBKNXVZAC-HNNXBMFYSA-N 0 0 380.470 -1.032 20 10 GACDRN CN1C[C@H](C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)NCC1=O ZINC001343869483 1075114864 /nfs/dbraw/zinc/11/48/64/1075114864.db2.gz ZONYLGBKNXVZAC-OAHLLOKOSA-N 0 0 380.470 -1.032 20 10 GACDRN O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)N1CCNC(=O)C1 ZINC001350166395 1075201020 /nfs/dbraw/zinc/20/10/20/1075201020.db2.gz GNXVWFXBHIJCHG-UHFFFAOYSA-N 0 0 394.453 -1.504 20 10 GACDRN O=C(NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(=O)N1CC(CO)C1 ZINC001350591480 1075206155 /nfs/dbraw/zinc/20/61/55/1075206155.db2.gz BMONPFSTWBQAPC-UHFFFAOYSA-N 0 0 381.454 -1.012 20 10 GACDRN O=C(NCCC1=CCN(c2cnc(-c3nn[nH]n3)cn2)CC1)[C@H]1CNC(=O)N1 ZINC001582783940 1076039917 /nfs/dbraw/zinc/03/99/17/1076039917.db2.gz HMCROVPCGMXKAH-GFCCVEGCSA-N 0 0 384.404 -1.019 20 10 GACDRN O=C(NCCC1=CCN(c2cnc(-c3nn[nH]n3)cn2)CC1)[C@@H]1CNC(=O)N1 ZINC001582783941 1076039883 /nfs/dbraw/zinc/03/98/83/1076039883.db2.gz HMCROVPCGMXKAH-LBPRGKRZSA-N 0 0 384.404 -1.019 20 10 GACDRN O=C(Cn1cnnn1)NCCC1=CCN(c2ccc(-c3nn[nH]n3)nn2)CC1 ZINC001592941532 1076219441 /nfs/dbraw/zinc/21/94/41/1076219441.db2.gz ODIBFCNYKCNDFP-UHFFFAOYSA-N 0 0 382.392 -1.014 20 10 GACDRN O=C(Cn1cnnn1)NCCC1=CCN(c2nccnc2-c2nn[nH]n2)CC1 ZINC001592941593 1076219213 /nfs/dbraw/zinc/21/92/13/1076219213.db2.gz QKMXATXFYIYXTQ-UHFFFAOYSA-N 0 0 382.392 -1.014 20 10 GACDRN O=C(Cn1ncnn1)NCCC1=CCN(c2ccc(-c3nn[nH]n3)nn2)CC1 ZINC001592943249 1076220541 /nfs/dbraw/zinc/22/05/41/1076220541.db2.gz CODSZGUQJATCDD-UHFFFAOYSA-N 0 0 382.392 -1.014 20 10 GACDRN O=C(Cn1ncnn1)NCCC1=CCN(c2nccnc2-c2nn[nH]n2)CC1 ZINC001592943576 1076220565 /nfs/dbraw/zinc/22/05/65/1076220565.db2.gz WDCBKHDWCAIETB-UHFFFAOYSA-N 0 0 382.392 -1.014 20 10 GACDRN O=C(NCCC1=CCN(c2nccnc2-c2nn[nH]n2)CC1)[C@H]1CNC(=O)N1 ZINC001593403501 1076248642 /nfs/dbraw/zinc/24/86/42/1076248642.db2.gz ABYZFLDZDBLBBH-LLVKDONJSA-N 0 0 384.404 -1.019 20 10 GACDRN O=C(NCCC1=CCN(c2nccnc2-c2nn[nH]n2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403502 1076248655 /nfs/dbraw/zinc/24/86/55/1076248655.db2.gz ABYZFLDZDBLBBH-NSHDSACASA-N 0 0 384.404 -1.019 20 10 GACDRN O=C(NCCC1=CCN(c2ccc(-c3nn[nH]n3)nn2)CC1)[C@H]1CNC(=O)N1 ZINC001593403601 1076249170 /nfs/dbraw/zinc/24/91/70/1076249170.db2.gz KIEIQFJMRDVUOI-GFCCVEGCSA-N 0 0 384.404 -1.019 20 10 GACDRN O=C(NCCC1=CCN(c2ccc(-c3nn[nH]n3)nn2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403602 1076249186 /nfs/dbraw/zinc/24/91/86/1076249186.db2.gz KIEIQFJMRDVUOI-LBPRGKRZSA-N 0 0 384.404 -1.019 20 10 GACDRN O=C(NCCC1=CCN(c2cncc(-c3nn[nH]n3)n2)CC1)[C@H]1CNC(=O)N1 ZINC001593403727 1076249634 /nfs/dbraw/zinc/24/96/34/1076249634.db2.gz WDFIVWLWPPIKQH-GFCCVEGCSA-N 0 0 384.404 -1.019 20 10 GACDRN O=C(NCCC1=CCN(c2cncc(-c3nn[nH]n3)n2)CC1)[C@@H]1CNC(=O)N1 ZINC001593403728 1076249565 /nfs/dbraw/zinc/24/95/65/1076249565.db2.gz WDFIVWLWPPIKQH-LBPRGKRZSA-N 0 0 384.404 -1.019 20 10 GACDRN O=C(Cn1cnnn1)NCCC1=CCN(c2cnc(-c3nn[nH]n3)cn2)CC1 ZINC001606624751 1076382852 /nfs/dbraw/zinc/38/28/52/1076382852.db2.gz BCDBXJWATMMLOO-UHFFFAOYSA-N 0 0 382.392 -1.014 20 10 GACDRN O=C(Cn1ncnn1)NCCC1=CCN(c2cnc(-c3nn[nH]n3)cn2)CC1 ZINC001606625997 1076383660 /nfs/dbraw/zinc/38/36/60/1076383660.db2.gz UGRYHSZWAFUIIB-UHFFFAOYSA-N 0 0 382.392 -1.014 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C\C(=O)N3CC(O)(C(N)=O)C3)CC2)cc1 ZINC001641914499 1076515165 /nfs/dbraw/zinc/51/51/65/1076515165.db2.gz ZGWGJXSDGKGCDF-SREVYHEPSA-N 0 0 388.424 -1.041 20 10 GACDRN COc1ccc(N2CCN(C(=O)/C=C/C(=O)N3CC(O)(C(N)=O)C3)CC2)cc1 ZINC001641914500 1076515263 /nfs/dbraw/zinc/51/52/63/1076515263.db2.gz ZGWGJXSDGKGCDF-VOTSOKGWSA-N 0 0 388.424 -1.041 20 10 GACDRN CC(=O)N[C@@H](CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1)C(N)=O ZINC001645139622 1076525389 /nfs/dbraw/zinc/52/53/89/1076525389.db2.gz KIRAJNVEGXZRDA-HNNXBMFYSA-N 0 0 396.469 -1.082 20 10 GACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCN3[C@@H](CNS3(=O)=O)C2)c1 ZINC001652501170 1076536023 /nfs/dbraw/zinc/53/60/23/1076536023.db2.gz PBHOUEFCFFJVOZ-JTQLQIEISA-N 0 0 390.443 -1.262 20 10 GACDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCN3[C@H](CNS3(=O)=O)C2)c1 ZINC001652501181 1076535987 /nfs/dbraw/zinc/53/59/87/1076535987.db2.gz PBHOUEFCFFJVOZ-SNVBAGLBSA-N 0 0 390.443 -1.262 20 10 GACDRN