smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2n[nH]c3c2CCCC3)cc1 ZINC000009896017 1078912222 /nfs/dbraw/zinc/91/22/22/1078912222.db2.gz IWKNUBWEZKYQTB-UHFFFAOYSA-N 0 2 405.480 0.679 20 0 HCADLN C[C@@H](CC(=O)NNC(=O)c1csc(N2CCOCC2)n1)NC(=O)c1ccccc1 ZINC000010292346 1079560775 /nfs/dbraw/zinc/56/07/75/1079560775.db2.gz WTXFQJUEARSVIY-ZDUSSCGKSA-N 0 2 417.491 0.949 20 0 HCADLN C[C@H](CC(=O)NNC(=O)c1csc(N2CCOCC2)n1)NC(=O)c1ccccc1 ZINC000010292351 1079560611 /nfs/dbraw/zinc/56/06/11/1079560611.db2.gz WTXFQJUEARSVIY-CYBMUJFWSA-N 0 2 417.491 0.949 20 0 HCADLN CCOC(=O)N1CCC(C(=O)NNC(=O)c2csc(N3CCOCC3)n2)CC1 ZINC000012802257 1079460377 /nfs/dbraw/zinc/46/03/77/1079460377.db2.gz ZOAHXRAHYVQIHC-UHFFFAOYSA-N 0 2 411.484 0.609 20 0 HCADLN Cc1cccc(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000025500336 1078016607 /nfs/dbraw/zinc/01/66/07/1078016607.db2.gz ARIYCQTUKXSMPO-UHFFFAOYSA-N 0 2 404.448 0.486 20 0 HCADLN CCNS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000027598428 1079613905 /nfs/dbraw/zinc/61/39/05/1079613905.db2.gz DKMFMIWVFDIJJS-UHFFFAOYSA-N 0 2 419.506 0.433 20 0 HCADLN O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)NNC(=O)c1ccccn1 ZINC000027694242 1079891611 /nfs/dbraw/zinc/89/16/11/1079891611.db2.gz BJUMTAGWNIFQFZ-UHFFFAOYSA-N 0 2 420.447 0.373 20 0 HCADLN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C ZINC000029460914 1079654772 /nfs/dbraw/zinc/65/47/72/1079654772.db2.gz WYDNMXXJXXAVBI-UHFFFAOYSA-N 0 2 412.431 0.202 20 0 HCADLN O=C(NNC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1csc(N2CCOCC2)n1 ZINC000029818395 1074688084 /nfs/dbraw/zinc/68/80/84/1074688084.db2.gz BOPSDUFIFYOMEX-UHFFFAOYSA-N 0 2 417.447 0.262 20 0 HCADLN Cc1ccc2ncc(C(=O)NNC(=O)c3csc(N4CCOCC4)n3)c(=O)n2c1 ZINC000030576075 1077279429 /nfs/dbraw/zinc/27/94/29/1077279429.db2.gz DOJITKBTTMHFHW-UHFFFAOYSA-N 0 2 414.447 0.371 20 0 HCADLN CCOC(=O)CSc1nnc(NC(=O)c2ccc(S(=O)(=O)NC)o2)s1 ZINC000030602392 1079686600 /nfs/dbraw/zinc/68/66/00/1079686600.db2.gz FKZBVMIGEZEACQ-UHFFFAOYSA-N 0 2 406.467 0.947 20 0 HCADLN O=C(NCc1ccc2c(c1)OCO2)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000031026484 1077320018 /nfs/dbraw/zinc/32/00/18/1077320018.db2.gz AMEJMKIRILHCNM-UHFFFAOYSA-N 0 2 405.436 0.853 20 0 HCADLN COC(=O)c1ccc(C(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)s1 ZINC000031480546 1077362983 /nfs/dbraw/zinc/36/29/83/1077362983.db2.gz QTRBZKBPTRXIHM-UHFFFAOYSA-N 0 2 417.852 0.910 20 0 HCADLN CNC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cn1C ZINC000031666320 1079707114 /nfs/dbraw/zinc/70/71/14/1079707114.db2.gz UPXVKIABALLCKF-UHFFFAOYSA-N 0 2 411.436 0.989 20 0 HCADLN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)c(NS(C)(=O)=O)c2)cn1C ZINC000031668433 1079707711 /nfs/dbraw/zinc/70/77/11/1079707711.db2.gz KJIMARDOKVDUBY-UHFFFAOYSA-N 0 2 416.481 0.566 20 0 HCADLN CCCn1c(=O)[nH]c(=O)c2c(C(=O)NNC(=O)c3ccccn3)cc(C3CC3)nc21 ZINC000032032035 1077614003 /nfs/dbraw/zinc/61/40/03/1077614003.db2.gz VHAQZCULZUVBRH-UHFFFAOYSA-N 0 2 408.418 0.842 20 0 HCADLN CCNS(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000032085199 1079716225 /nfs/dbraw/zinc/71/62/25/1079716225.db2.gz CEEUDICZLDFGNO-UHFFFAOYSA-N 0 2 424.460 0.315 20 0 HCADLN CCn1cc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1 ZINC000032595304 1079725876 /nfs/dbraw/zinc/72/58/76/1079725876.db2.gz HBECKTHOEIKHLB-UHFFFAOYSA-N 0 2 400.482 0.725 20 0 HCADLN NS(=O)(=O)N1CCC(C(=O)NNC(=O)c2ccc(COc3ccccc3)o2)CC1 ZINC000032689588 1078059769 /nfs/dbraw/zinc/05/97/69/1078059769.db2.gz LGNZBNKALDQGOD-UHFFFAOYSA-N 0 2 422.463 0.535 20 0 HCADLN CN(C)S(=O)(=O)c1c[nH]c(C(=O)NNC(=O)c2cc(-c3ccccc3)on2)c1 ZINC000032917118 1078094573 /nfs/dbraw/zinc/09/45/73/1078094573.db2.gz YADPGOKGFOCRBU-UHFFFAOYSA-N 0 2 403.420 0.995 20 0 HCADLN O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NNC(=O)c1cc(-c2ccccc2)on1 ZINC000032917185 1078094482 /nfs/dbraw/zinc/09/44/82/1078094482.db2.gz MGZBFMAOMVZIIX-UHFFFAOYSA-N 0 2 405.370 0.806 20 0 HCADLN COc1cc(F)c(S(=O)(=O)Nc2cccc(C(=O)NCC(N)=O)c2)cc1OC ZINC000041616068 1079751221 /nfs/dbraw/zinc/75/12/21/1079751221.db2.gz ZVEFZMRYEIUESZ-UHFFFAOYSA-N 0 2 411.411 0.859 20 0 HCADLN COc1cc(Br)c(S(=O)(=O)Nc2cnn(CC(N)=O)c2)cc1OC ZINC000047251711 1080052194 /nfs/dbraw/zinc/05/21/94/1080052194.db2.gz IZELBSHVBUOESU-UHFFFAOYSA-N 0 2 419.257 0.949 20 0 HCADLN NC(=O)c1ccc(C[NH+]2CCN(C(=O)c3c[nH]c4nc(=O)[n-]c(=O)c-4c3)CC2)cc1 ZINC000053394555 1077651822 /nfs/dbraw/zinc/65/18/22/1077651822.db2.gz COXDEGWIHFWAJT-UHFFFAOYSA-N 0 2 408.418 0.081 20 0 HCADLN COCCCn1c(=O)c2ccc(C(=O)Nc3cnn(CC(N)=O)c3)cc2[nH]c1=S ZINC000053413740 1080061109 /nfs/dbraw/zinc/06/11/09/1080061109.db2.gz NMAIZRWXSOBRAV-UHFFFAOYSA-N 0 2 416.463 0.656 20 0 HCADLN COc1ccc(CNC(C)=O)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000055546081 1078028809 /nfs/dbraw/zinc/02/88/09/1078028809.db2.gz JURRHHIYGWJNLX-UHFFFAOYSA-N 0 2 413.477 0.780 20 0 HCADLN Cn1cc(S(=O)(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cn1 ZINC000055563847 1080209425 /nfs/dbraw/zinc/20/94/25/1080209425.db2.gz IRQJBUUEOITZST-UHFFFAOYSA-N 0 2 404.445 0.381 20 0 HCADLN COC(=O)CNS(=O)(=O)c1cccc(NS(=O)(=O)c2c(C)n[nH]c2C)c1 ZINC000055596090 1078029791 /nfs/dbraw/zinc/02/97/91/1078029791.db2.gz BHNJDEPQROXXED-UHFFFAOYSA-N 0 2 402.454 0.279 20 0 HCADLN NC(=O)Cn1cc(NS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)cn1 ZINC000055597231 1080211942 /nfs/dbraw/zinc/21/19/42/1080211942.db2.gz UNYWXIPFBHOULD-UHFFFAOYSA-N 0 2 405.358 0.461 20 0 HCADLN COc1ccc(S(=O)(=O)Nc2cccnc2OC)cc1[C@]1(C)NC(=O)NC1=O ZINC000055617927 1078030957 /nfs/dbraw/zinc/03/09/57/1078030957.db2.gz FTUGUVPAZIFBRV-KRWDZBQOSA-N 0 2 406.420 0.954 20 0 HCADLN COc1ccc(S(=O)(=O)Nc2cccnc2OC)cc1[C@@]1(C)NC(=O)NC1=O ZINC000055617928 1078031096 /nfs/dbraw/zinc/03/10/96/1078031096.db2.gz FTUGUVPAZIFBRV-QGZVFWFLSA-N 0 2 406.420 0.954 20 0 HCADLN CN1C(=O)c2ccc(S(=O)(=O)Nc3ccccc3OCCC(N)=O)cc2C1=O ZINC000055631385 1080212896 /nfs/dbraw/zinc/21/28/96/1080212896.db2.gz KGAHCYOBVAFLSB-UHFFFAOYSA-N 0 2 403.416 0.967 20 0 HCADLN CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccccc2OCCC(N)=O)cc1 ZINC000055631392 1078030301 /nfs/dbraw/zinc/03/03/01/1078030301.db2.gz UEDBFRZJIRONIT-UHFFFAOYSA-N 0 2 413.477 0.650 20 0 HCADLN CN(c1cccc(NS(=O)(=O)c2cnn(C)c2)c1)S(=O)(=O)c1cnn(C)c1 ZINC000055637025 1080213482 /nfs/dbraw/zinc/21/34/82/1080213482.db2.gz RHVDTFJRWIMVHO-UHFFFAOYSA-N 0 2 410.481 0.780 20 0 HCADLN Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1cnn(CC(=O)NC2CC2)c1 ZINC000055640489 1078030359 /nfs/dbraw/zinc/03/03/59/1078030359.db2.gz ZZSPOLMRXDDSQX-UHFFFAOYSA-N 0 2 412.493 0.674 20 0 HCADLN CC(=O)NCCc1ccc(S(=O)(=O)Nc2cnn(CC(=O)NC3CC3)c2)cc1 ZINC000055640493 1080213273 /nfs/dbraw/zinc/21/32/73/1080213273.db2.gz INZZYQVZQOZTDP-UHFFFAOYSA-N 0 2 405.480 0.641 20 0 HCADLN CCS(=O)(=O)c1ccc(S(=O)(=O)Nc2cnn(CC(=O)NC3CC3)c2)cc1 ZINC000055640514 1080213313 /nfs/dbraw/zinc/21/33/13/1080213313.db2.gz ZRXAYGAKVFHDFV-UHFFFAOYSA-N 0 2 412.493 0.756 20 0 HCADLN CC(=O)N1CCc2cc(S(=O)(=O)Nc3cnn(CC(=O)NC4CC4)c3)ccc21 ZINC000055640678 1078030514 /nfs/dbraw/zinc/03/05/14/1078030514.db2.gz NTIWEOVEDLHNRB-UHFFFAOYSA-N 0 2 403.464 0.872 20 0 HCADLN CNC(=O)Cn1cc(NS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)cn1 ZINC000055640927 1080213208 /nfs/dbraw/zinc/21/32/08/1080213208.db2.gz KRMZUNGXGHKWSR-UHFFFAOYSA-N 0 2 419.385 0.722 20 0 HCADLN CNC(=O)Cn1cc(NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cn1 ZINC000055641086 1080213376 /nfs/dbraw/zinc/21/33/76/1080213376.db2.gz XBLMKNQCIBWJIR-UHFFFAOYSA-N 0 2 419.385 0.722 20 0 HCADLN COc1ccc(C(=O)N(C)C)cc1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000055666001 1078031197 /nfs/dbraw/zinc/03/11/97/1078031197.db2.gz SZZIGMANLRGRSH-UHFFFAOYSA-N 0 2 413.477 0.845 20 0 HCADLN COc1ccc(C(=O)N(C)C)cc1NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000055666130 1078031221 /nfs/dbraw/zinc/03/12/21/1078031221.db2.gz SPIIPBOZXNBWCI-UHFFFAOYSA-N 0 2 413.477 0.845 20 0 HCADLN COC(=O)Cn1cc(NS(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cn1 ZINC000055678178 1080214497 /nfs/dbraw/zinc/21/44/97/1080214497.db2.gz AUXXJEHYAGXAFN-UHFFFAOYSA-N 0 2 414.465 0.298 20 0 HCADLN COC(=O)Cn1cc(NS(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)cn1 ZINC000055678222 1080214421 /nfs/dbraw/zinc/21/44/21/1080214421.db2.gz AMPUVBYTHZHUFC-UHFFFAOYSA-N 0 2 402.454 0.107 20 0 HCADLN CS(=O)(=O)[N-]c1ccccc1C(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000057062696 1079865634 /nfs/dbraw/zinc/86/56/34/1079865634.db2.gz BYUHIAKELHXMCL-UHFFFAOYSA-N 0 2 404.496 0.400 20 0 HCADLN CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cn[nH]c1 ZINC000057116748 1079867377 /nfs/dbraw/zinc/86/73/77/1079867377.db2.gz IIBNISGKUKBMCD-UHFFFAOYSA-N 0 2 415.497 0.663 20 0 HCADLN CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-n3cncn3)nc2)c(F)c1 ZINC000057117305 1079867390 /nfs/dbraw/zinc/86/73/90/1079867390.db2.gz ALFSHGZAZGOQDB-UHFFFAOYSA-N 0 2 412.428 0.974 20 0 HCADLN CS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2-n2cnnn2)c(F)c1 ZINC000057118481 1079867478 /nfs/dbraw/zinc/86/74/78/1079867478.db2.gz FTJBKYWFLPDPKU-UHFFFAOYSA-N 0 2 412.428 0.974 20 0 HCADLN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2OCC(=O)N(C)C)cn1C ZINC000057124331 1079868107 /nfs/dbraw/zinc/86/81/07/1079868107.db2.gz RXZBWFWHGSFUEW-UHFFFAOYSA-N 0 2 408.480 0.961 20 0 HCADLN NC(=O)Cn1cc(NS(=O)(=O)c2cc3c(cc2Br)OCCO3)cn1 ZINC000060838186 1079905928 /nfs/dbraw/zinc/90/59/28/1079905928.db2.gz DITLPMQZQRDAPC-UHFFFAOYSA-N 0 2 417.241 0.703 20 0 HCADLN O=C(Cn1cc(NS(=O)(=O)c2cccc(-n3cnnn3)c2)cn1)NC1CCCC1 ZINC000060839105 1079906044 /nfs/dbraw/zinc/90/60/44/1079906044.db2.gz BUOUGTAZTGZJGU-UHFFFAOYSA-N 0 2 416.467 0.718 20 0 HCADLN COc1ccc(S(=O)(=O)Nc2cnn(CC(=O)NC3CCCC3)c2)cc1C(N)=O ZINC000060839134 1079905955 /nfs/dbraw/zinc/90/59/55/1079905955.db2.gz QBFJGIKBZWZEGN-UHFFFAOYSA-N 0 2 421.479 0.850 20 0 HCADLN O=C(Cn1cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cn1)NC1CCCC1 ZINC000060839188 1079906024 /nfs/dbraw/zinc/90/60/24/1079906024.db2.gz PWBKVHSMCIFOPI-UHFFFAOYSA-N 0 2 404.452 0.912 20 0 HCADLN O=C(NNC(=O)c1csc(N2CCOCC2)n1)N[C@H]1CCN(CC(F)(F)F)C1 ZINC000060977195 1073482428 /nfs/dbraw/zinc/48/24/28/1073482428.db2.gz FRECDLBOMMKUIO-JTQLQIEISA-N 0 2 422.433 0.560 20 0 HCADLN CC(=O)N/C(=C/c1ccccc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000061492136 1073759947 /nfs/dbraw/zinc/75/99/47/1073759947.db2.gz INFMSBMHDMFODB-RVDMUPIBSA-N 0 2 415.475 0.918 20 0 HCADLN CC(C)(C)OC(=O)NCCNC(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000062650438 1074197159 /nfs/dbraw/zinc/19/71/59/1074197159.db2.gz MIGKJDMEMCYGRJ-UHFFFAOYSA-N 0 2 414.488 0.448 20 0 HCADLN COc1ccc(C(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000062930176 1079925980 /nfs/dbraw/zinc/92/59/80/1079925980.db2.gz KVRAOUXIEWEPDP-UHFFFAOYSA-N 0 2 422.463 0.406 20 0 HCADLN CS(=O)(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(CS(N)(=O)=O)c2)c1 ZINC000062930922 1074250786 /nfs/dbraw/zinc/25/07/86/1074250786.db2.gz IDTSQNNAXKOKJY-UHFFFAOYSA-N 0 2 422.481 0.819 20 0 HCADLN CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cccc(CS(N)(=O)=O)c1 ZINC000062930975 1079926829 /nfs/dbraw/zinc/92/68/29/1079926829.db2.gz NTUYRKGJTZREAP-UHFFFAOYSA-N 0 2 404.491 0.679 20 0 HCADLN O=C1CN(S(=O)(=O)c2cccc(NS(=O)(=O)c3cncc(F)c3)c2)CCN1 ZINC000063476622 1079936035 /nfs/dbraw/zinc/93/60/35/1079936035.db2.gz RKNDXCLIXBVDOI-UHFFFAOYSA-N 0 2 414.440 0.142 20 0 HCADLN CCOc1ccccc1OCC(=O)NNC(=O)c1sc(S(N)(=O)=O)cc1C ZINC000063875134 1074479478 /nfs/dbraw/zinc/47/94/78/1074479478.db2.gz NAPUJBXKGDUWJN-UHFFFAOYSA-N 0 2 413.477 0.943 20 0 HCADLN Cc1cc(S(N)(=O)=O)sc1C(=O)NNC(=O)c1cc(Br)c[nH]1 ZINC000063876000 1074479402 /nfs/dbraw/zinc/47/94/02/1074479402.db2.gz FQOQOOAHXSKLSX-UHFFFAOYSA-N 0 2 407.271 0.869 20 0 HCADLN CNC(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(S(=O)(=O)NC)c2)c1 ZINC000064476207 1079964318 /nfs/dbraw/zinc/96/43/18/1079964318.db2.gz WLXAFHHUMLMIFE-UHFFFAOYSA-N 0 2 413.477 0.764 20 0 HCADLN CCNC(=O)C[N@H+]1CCCN(C(=O)c2cc(Cl)ccc2[N-]S(C)(=O)=O)CC1 ZINC000064488227 1079965042 /nfs/dbraw/zinc/96/50/42/1079965042.db2.gz DIBMIZKSHUNYIS-UHFFFAOYSA-N 0 2 416.931 0.996 20 0 HCADLN CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cc(Cl)ccc2[N-]S(C)(=O)=O)CC1 ZINC000064488227 1079965027 /nfs/dbraw/zinc/96/50/27/1079965027.db2.gz DIBMIZKSHUNYIS-UHFFFAOYSA-N 0 2 416.931 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ZINC000921295557 1079240978 /nfs/dbraw/zinc/24/09/78/1079240978.db2.gz SOJMYVPVCDXSBE-UHFFFAOYSA-N 0 2 422.481 0.938 20 0 HCADLN CS(=O)(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(CS(N)(=O)=O)cc2)c1 ZINC000921295880 1079240953 /nfs/dbraw/zinc/24/09/53/1079240953.db2.gz VIHDKIOSVLQOMK-UHFFFAOYSA-N 0 2 422.481 0.819 20 0 HCADLN CS(=O)(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(NS(N)(=O)=O)c2)c1 ZINC000921295910 1079241101 /nfs/dbraw/zinc/24/11/01/1079241101.db2.gz XKZNZAMZFZTKKM-UHFFFAOYSA-N 0 2 423.469 0.645 20 0 HCADLN O=C(N[C@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)CC2(CCOCC2)C1)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC001089947594 1080245189 /nfs/dbraw/zinc/24/51/89/1080245189.db2.gz KVSJKJXKGVERPA-HLUFSKSISA-N 0 2 403.483 0.421 20 0 HCADLN O=C(N[C@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)CC2(CCOCC2)C1)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC001089947594 1080245182 /nfs/dbraw/zinc/24/51/82/1080245182.db2.gz KVSJKJXKGVERPA-HLUFSKSISA-N 0 2 403.483 0.421 20 0 HCADLN O=C(N[C@@H]1C[N@@H+](Cc2n[nH]c(=O)[n-]2)CC2(CCOCC2)C1)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC001089947595 1080245020 /nfs/dbraw/zinc/24/50/20/1080245020.db2.gz KVSJKJXKGVERPA-UZVBGSJOSA-N 0 2 403.483 0.421 20 0 HCADLN O=C(N[C@@H]1C[N@H+](Cc2n[nH]c(=O)[n-]2)CC2(CCOCC2)C1)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 ZINC001089947595 1080245015 /nfs/dbraw/zinc/24/50/15/1080245015.db2.gz KVSJKJXKGVERPA-UZVBGSJOSA-N 0 2 403.483 0.421 20 0 HCADLN O=C(NCCNS(=O)(=O)c1cccnc1)c1ccc(CNC(=O)C(F)(F)F)o1 ZINC001127668917 1078865610 /nfs/dbraw/zinc/86/56/10/1078865610.db2.gz HHTHZZYBCTWFDZ-UHFFFAOYSA-N 0 2 420.369 0.561 20 0 HCADLN CC(C)C[C@H](NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1)C(=O)N1CCOCC1 ZINC001143136503 1081042602 /nfs/dbraw/zinc/04/26/02/1081042602.db2.gz PVIXLWTVUSHEHB-HNNXBMFYSA-N 0 2 403.439 0.270 20 0 HCADLN CCN(OC)C(=O)CNC(=O)c1sccc1S(=O)(=O)Nc1cnn(C)c1 ZINC001143142284 1081143434 /nfs/dbraw/zinc/14/34/34/1081143434.db2.gz DMAQFQSBZMDSOE-UHFFFAOYSA-N 0 2 401.470 0.422 20 0 HCADLN 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ZINC001168429145 1075305720 /nfs/dbraw/zinc/30/57/20/1075305720.db2.gz CWKVYBDJAACOME-NSHDSACASA-N 0 2 409.468 0.577 20 0 HCADLN O=C(CS(=O)(=O)Cc1ccc(Br)cc1)NCc1nc(O)cc(=O)[nH]1 ZINC001168431657 1075415526 /nfs/dbraw/zinc/41/55/26/1075415526.db2.gz WSIKDPMZAXGQHR-UHFFFAOYSA-N 0 2 416.253 0.882 20 0 HCADLN COC(=O)c1cc(S(=O)(=O)N(CC[NH+]2CCOCC2)[C@@H]2CCSC2)n[n-]1 ZINC001212450185 1080590435 /nfs/dbraw/zinc/59/04/35/1080590435.db2.gz KURIOVFFIRELFH-GFCCVEGCSA-N 0 2 404.514 0.025 20 0 HCADLN COC(=O)c1cc(S(=O)(=O)N(CC[NH+]2CCOCC2)[C@H]2CCSC2)n[n-]1 ZINC001212450186 1080590344 /nfs/dbraw/zinc/59/03/44/1080590344.db2.gz KURIOVFFIRELFH-LBPRGKRZSA-N 0 2 404.514 0.025 20 0 HCADLN Cc1cccc(NC(=O)CSCC(=O)NCc2nnc(CS(C)(=O)=O)[nH]2)c1 ZINC001649087712 1079991924 /nfs/dbraw/zinc/99/19/24/1079991924.db2.gz PRZDZKDAJDYQHL-UHFFFAOYSA-N 0 2 411.509 0.646 20 0 HCADLN