smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1 ZINC000032631757 1078006164 /nfs/dbraw/zinc/00/61/64/1078006164.db2.gz JUJFOQNXVSQQQM-UHFFFAOYSA-N -1 1 420.472 0.480 20 30 HCEDMM Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(S(C)(=O)=O)[n-]2)cc1C ZINC000064348020 1079258868 /nfs/dbraw/zinc/25/88/68/1079258868.db2.gz LMCJEDKYVZPJPD-UHFFFAOYSA-N -1 1 401.470 0.782 20 30 HCEDMM Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(S(C)(=O)=O)n[n-]2)cc1C ZINC000064348020 1079258853 /nfs/dbraw/zinc/25/88/53/1079258853.db2.gz LMCJEDKYVZPJPD-UHFFFAOYSA-N -1 1 401.470 0.782 20 30 HCEDMM CS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)[n-]1 ZINC000064348043 1079258908 /nfs/dbraw/zinc/25/89/08/1079258908.db2.gz LNAOOKZHVRIZCI-UHFFFAOYSA-N -1 1 407.861 0.818 20 30 HCEDMM CS(=O)(=O)c1n[n-]c(NC(=O)CCNS(=O)(=O)c2cccc(Cl)c2)n1 ZINC000064348043 1079258902 /nfs/dbraw/zinc/25/89/02/1079258902.db2.gz LNAOOKZHVRIZCI-UHFFFAOYSA-N -1 1 407.861 0.818 20 30 HCEDMM CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(S(C)(=O)=O)[n-]2)cc1 ZINC000064348052 1079258446 /nfs/dbraw/zinc/25/84/46/1079258446.db2.gz XOULIKZLAJKVAR-UHFFFAOYSA-N -1 1 417.469 0.564 20 30 HCEDMM CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(S(C)(=O)=O)n[n-]2)cc1 ZINC000064348052 1079258437 /nfs/dbraw/zinc/25/84/37/1079258437.db2.gz XOULIKZLAJKVAR-UHFFFAOYSA-N -1 1 417.469 0.564 20 30 HCEDMM C[C@H]1CN(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)c([O-])c3)CC2)C[C@H](C)O1 ZINC000442853153 1074822157 /nfs/dbraw/zinc/82/21/57/1074822157.db2.gz ITHZHLLYFBAJRW-KBPBESRZSA-N -1 1 408.480 0.376 20 30 HCEDMM N#Cc1ccc(C(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)cc1[O-] ZINC000443274708 1075563670 /nfs/dbraw/zinc/56/36/70/1075563670.db2.gz OHRYEWCSGGOMGI-UHFFFAOYSA-N -1 1 400.479 0.955 20 30 HCEDMM Cn1cc(S(=O)(=O)[N-]C2CCC(Oc3ncccc3C#N)CC2)c(=O)n(C)c1=O ZINC000445696012 1080385243 /nfs/dbraw/zinc/38/52/43/1080385243.db2.gz BKFBEGGIMJRKOP-UHFFFAOYSA-N -1 1 419.463 0.019 20 30 HCEDMM CN(C)CCNS(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C#N)nc2)c1 ZINC000462367589 1075369415 /nfs/dbraw/zinc/36/94/15/1075369415.db2.gz DKMZMIQSSCNUBA-UHFFFAOYSA-N -1 1 409.493 0.594 20 30 HCEDMM Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCNC(=O)c1cc(C#N)cc(N(C)C)c1 ZINC000494378813 1077523793 /nfs/dbraw/zinc/52/37/93/1077523793.db2.gz QOKKBWABGKJDFL-UHFFFAOYSA-N -1 1 409.493 0.803 20 30 HCEDMM N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2nc3ccccc3c(=O)[n-]2)CC1 ZINC000497737493 1078315296 /nfs/dbraw/zinc/31/52/96/1078315296.db2.gz VNKFPOPTUFQCNA-UHFFFAOYSA-N -1 1 423.454 0.941 20 30 HCEDMM N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nc4ccccc4c(=O)[n-]3)CC2)cc1 ZINC000497738767 1078315524 /nfs/dbraw/zinc/31/55/24/1078315524.db2.gz HSMVVQRWOMXCAD-UHFFFAOYSA-N -1 1 423.454 0.941 20 30 HCEDMM Cc1onc(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])c1C#N ZINC000498501476 1078655590 /nfs/dbraw/zinc/65/55/90/1078655590.db2.gz AFXCYGBVPHQPBV-UHFFFAOYSA-N -1 1 406.420 0.762 20 30 HCEDMM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCN(CC#N)CC2)c(OC)c1 ZINC000534148033 1074577172 /nfs/dbraw/zinc/57/71/72/1074577172.db2.gz NQKSRYXCCWVSQO-UHFFFAOYSA-N -1 1 416.525 0.677 20 30 HCEDMM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(CC#N)CC(=O)OC)c(OC)c1 ZINC000535585926 1075306182 /nfs/dbraw/zinc/30/61/82/1075306182.db2.gz MLZUBKMTZASKQX-UHFFFAOYSA-N -1 1 419.481 0.534 20 30 HCEDMM Cn1cc(S(=O)(=O)[N-][C@H](C#N)c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O ZINC000540697367 1075764546 /nfs/dbraw/zinc/76/45/46/1075764546.db2.gz XRYOLQJJYGUXIW-LLVKDONJSA-N -1 1 402.354 0.646 20 30 HCEDMM Cn1cc(S(=O)(=O)[N-][C@@H](C#N)c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O ZINC000540697368 1075764605 /nfs/dbraw/zinc/76/46/05/1075764605.db2.gz XRYOLQJJYGUXIW-NSHDSACASA-N -1 1 402.354 0.646 20 30 HCEDMM C=CCNC(=O)CNS(=O)(=O)c1ccc([N-]S(=O)(=O)CCC)cc1OC ZINC000540727911 1075769789 /nfs/dbraw/zinc/76/97/89/1075769789.db2.gz SNMRUJITVLSWCO-UHFFFAOYSA-N -1 1 405.498 0.427 20 30 HCEDMM CC#CC[C@@H](NS(=O)(=O)c1ccc(OC)cc1NS(=O)(=O)CC)C(=O)[O-] ZINC000540999663 1075823263 /nfs/dbraw/zinc/82/32/63/1075823263.db2.gz AZKBMFUFQSHRRQ-GFCCVEGCSA-N -1 1 404.466 0.602 20 30 HCEDMM CC#CC[C@H](NS(=O)(=O)c1ccc(OC)cc1NS(=O)(=O)CC)C(=O)[O-] ZINC000540999664 1075823238 /nfs/dbraw/zinc/82/32/38/1075823238.db2.gz AZKBMFUFQSHRRQ-LBPRGKRZSA-N -1 1 404.466 0.602 20 30 HCEDMM N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)c1cc(=O)n2[n-]cnc2n1 ZINC000542771708 1080286657 /nfs/dbraw/zinc/28/66/57/1080286657.db2.gz ZKTGKRAACOHHPL-UHFFFAOYSA-N -1 1 421.396 0.559 20 30 HCEDMM N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1cc(=O)n2[n-]cnc2n1 ZINC000542772809 1080290196 /nfs/dbraw/zinc/29/01/96/1080290196.db2.gz HAARMWOSALKFGG-UHFFFAOYSA-N -1 1 403.406 0.420 20 30 HCEDMM N#CCCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2nn[n-]n2)c2ccccc2)cc1 ZINC000604286156 1073759281 /nfs/dbraw/zinc/75/92/81/1073759281.db2.gz RWKDOIURCWHNGT-INIZCTEOSA-N -1 1 411.447 0.911 20 30 HCEDMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN([C@H](C#N)C(C)C)CC1 ZINC000609152733 1077262808 /nfs/dbraw/zinc/26/28/08/1077262808.db2.gz CCOLQZLPGOCTBG-GOSISDBHSA-N -1 1 416.526 0.952 20 30 HCEDMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN([C@@H](C#N)C(C)C)CC1 ZINC000609152738 1077262893 /nfs/dbraw/zinc/26/28/93/1077262893.db2.gz CCOLQZLPGOCTBG-SFHVURJKSA-N -1 1 416.526 0.952 20 30 HCEDMM CS(=O)(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3cccc(C#N)c3)cn2)CC1 ZINC000609565909 1078477270 /nfs/dbraw/zinc/47/72/70/1078477270.db2.gz CNYYEBBDESFWRN-UHFFFAOYSA-N -1 1 421.504 0.836 20 30 HCEDMM CS(=O)(=O)N1CCN(c2ccc([N-]S(=O)(=O)c3ccc(C#N)cc3)cn2)CC1 ZINC000609565966 1078477399 /nfs/dbraw/zinc/47/73/99/1078477399.db2.gz SXHCXJBVWFEDJA-UHFFFAOYSA-N -1 1 421.504 0.836 20 30 HCEDMM N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)NC3(c4nn[n-]n4)CCCC3)C2=O)cc1 ZINC000609881626 1078558444 /nfs/dbraw/zinc/55/84/44/1078558444.db2.gz BGSYKUGMAYQANX-AWEZNQCLSA-N -1 1 408.422 0.862 20 30 HCEDMM N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)NC3(c4nn[n-]n4)CCCC3)C2=O)cc1 ZINC000609881627 1078558310 /nfs/dbraw/zinc/55/83/10/1078558310.db2.gz BGSYKUGMAYQANX-CQSZACIVSA-N -1 1 408.422 0.862 20 30 HCEDMM COC(=O)c1cccc(C#Cc2cccc(NC(=O)C(=O)NCc3nn[n-]n3)c2)c1 ZINC000609952938 1078568743 /nfs/dbraw/zinc/56/87/43/1078568743.db2.gz FVBSYFMWSXMCHQ-UHFFFAOYSA-N -1 1 404.386 0.641 20 30 HCEDMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CN3CC[C@](F)(C#N)C3)nc(=O)c12 ZINC000615643863 1078677659 /nfs/dbraw/zinc/67/76/59/1078677659.db2.gz GHTPAUOZKUJZEV-KRWDZBQOSA-N -1 1 408.411 0.924 20 30 HCEDMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CN3CC[C@@](F)(C#N)C3)nc(=O)c12 ZINC000615643885 1078677773 /nfs/dbraw/zinc/67/77/73/1078677773.db2.gz GHTPAUOZKUJZEV-QGZVFWFLSA-N -1 1 408.411 0.924 20 30 HCEDMM CCOC(=O)c1n[n-]c(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)n1 ZINC000615920320 1078704917 /nfs/dbraw/zinc/70/49/17/1078704917.db2.gz WASREXHCHGMXAN-UHFFFAOYSA-N -1 1 406.424 0.103 20 30 HCEDMM CCOC(=O)c1nc(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)n[n-]1 ZINC000615920320 1078704908 /nfs/dbraw/zinc/70/49/08/1078704908.db2.gz WASREXHCHGMXAN-UHFFFAOYSA-N -1 1 406.424 0.103 20 30 HCEDMM C#CCNC(=O)c1cccc(-c2noc(C[N-]S(=O)(=O)c3cn(C)c(C)n3)n2)c1 ZINC000761803112 1077723040 /nfs/dbraw/zinc/72/30/40/1077723040.db2.gz IPNNYBLVJZXRRX-UHFFFAOYSA-N -1 1 414.447 0.620 20 30 HCEDMM C#CCNC(=O)c1cccc(-c2noc(C[N-]S(=O)(=O)c3cnn(C)c3)n2)c1 ZINC000761808013 1077738181 /nfs/dbraw/zinc/73/81/81/1077738181.db2.gz RXTRHBFAHIVALR-UHFFFAOYSA-N -1 1 400.420 0.312 20 30 HCEDMM O=C(CCCN=C1NS(=O)(=O)c2ccccc21)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000762015006 1077804771 /nfs/dbraw/zinc/80/47/71/1077804771.db2.gz KZXCHJWMIBQBRM-GFCCVEGCSA-N -1 1 403.468 0.425 20 30 HCEDMM O=C(CCCN=C1NS(=O)(=O)c2ccccc21)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000762015008 1077804802 /nfs/dbraw/zinc/80/48/02/1077804802.db2.gz KZXCHJWMIBQBRM-LBPRGKRZSA-N -1 1 403.468 0.425 20 30 HCEDMM N#Cc1cccc([C@@H]2CN(C(=O)c3ccc(S(=O)(=O)[N-]CC(N)=O)o3)CCO2)c1 ZINC000762385811 1077845825 /nfs/dbraw/zinc/84/58/25/1077845825.db2.gz VTSBSOGJHLYNIB-HNNXBMFYSA-N -1 1 418.431 0.129 20 30 HCEDMM N#Cc1cccc([C@H]2CN(C(=O)c3ccc(S(=O)(=O)[N-]CC(N)=O)o3)CCO2)c1 ZINC000762385814 1077845851 /nfs/dbraw/zinc/84/58/51/1077845851.db2.gz VTSBSOGJHLYNIB-OAHLLOKOSA-N -1 1 418.431 0.129 20 30 HCEDMM CCOC(=O)N1CCN(S(=O)(=O)[N-]c2nn(-c3ccc(C#N)cn3)cc2C)CC1 ZINC000763384014 1078098792 /nfs/dbraw/zinc/09/87/92/1078098792.db2.gz PRGKINXECCXCNB-UHFFFAOYSA-N -1 1 419.467 0.878 20 30 HCEDMM C[C@H](CC(=O)N1CCC[C@H](c2nn[n-]n2)C1)N=C1NS(=O)(=O)c2ccccc21 ZINC000765109314 1079390797 /nfs/dbraw/zinc/39/07/97/1079390797.db2.gz IQTPEOWOTQOTGS-NEPJUHHUSA-N -1 1 403.468 0.423 20 30 HCEDMM C[C@H](CC(=O)N1CCC[C@@H](c2nn[n-]n2)C1)N=C1NS(=O)(=O)c2ccccc21 ZINC000765109318 1079391057 /nfs/dbraw/zinc/39/10/57/1079391057.db2.gz IQTPEOWOTQOTGS-VXGBXAGGSA-N -1 1 403.468 0.423 20 30 HCEDMM CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OCc1nc(=O)n(C)[n-]1 ZINC000765391575 1079425590 /nfs/dbraw/zinc/42/55/90/1079425590.db2.gz HEGLCAIDWKPGBC-GFCCVEGCSA-N -1 1 407.452 0.305 20 30 HCEDMM CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OCc1nc(=O)n(C)[n-]1 ZINC000765391580 1079425727 /nfs/dbraw/zinc/42/57/27/1079425727.db2.gz HEGLCAIDWKPGBC-LBPRGKRZSA-N -1 1 407.452 0.305 20 30 HCEDMM Cn1[n-]c(COC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1=O ZINC000765408995 1079431868 /nfs/dbraw/zinc/43/18/68/1079431868.db2.gz KDAZQCAQXQKXHK-UHFFFAOYSA-N -1 1 405.436 0.124 20 30 HCEDMM CCCC[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OCc1nc(=O)n(C)[n-]1 ZINC000765409153 1079431641 /nfs/dbraw/zinc/43/16/41/1079431641.db2.gz LYYAQLFQBZRHQW-GFCCVEGCSA-N -1 1 407.452 0.449 20 30 HCEDMM CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)OCc1nc(=O)n(C)[n-]1 ZINC000765409154 1079431756 /nfs/dbraw/zinc/43/17/56/1079431756.db2.gz LYYAQLFQBZRHQW-LBPRGKRZSA-N -1 1 407.452 0.449 20 30 HCEDMM Cn1[n-]c(COC(=O)CCCCC/N=C2/NS(=O)(=O)c3ccccc32)nc1=O ZINC000765419149 1079432641 /nfs/dbraw/zinc/43/26/41/1079432641.db2.gz NQWDTHGJUKFPNZ-UHFFFAOYSA-N -1 1 407.452 0.451 20 30 HCEDMM CC(C)CN1C(=O)/C(=C\NN=C2NS(=O)(=O)c3ccccc32)C(=O)[N-]C1=S ZINC000914595783 1077684986 /nfs/dbraw/zinc/68/49/86/1077684986.db2.gz YVXSWWJRTVMOIN-XFFZJAGNSA-N -1 1 407.477 0.013 20 30 HCEDMM Nc1nc(Cl)c(C=NN=C2[N-]S(=O)(=O)c3ccccc32)c(N2CCOCC2)n1 ZINC000914599385 1077689993 /nfs/dbraw/zinc/68/99/93/1077689993.db2.gz GWOMHQZKDDALGJ-UHFFFAOYSA-N -1 1 421.870 0.621 20 30 HCEDMM Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000914599543 1077689894 /nfs/dbraw/zinc/68/98/94/1077689894.db2.gz FSJBRNBWBMJNFS-CYBMUJFWSA-N -1 1 421.504 0.932 20 30 HCEDMM Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000914599544 1077689961 /nfs/dbraw/zinc/68/99/61/1077689961.db2.gz FSJBRNBWBMJNFS-ZDUSSCGKSA-N -1 1 421.504 0.932 20 30 HCEDMM COc1cc(C=NN=C2[N-]S(=O)(=O)c3ccccc32)cc(OC)c1OCC(N)=O ZINC000914599633 1077689862 /nfs/dbraw/zinc/68/98/62/1077689862.db2.gz JJUNGWCISBRZLT-UHFFFAOYSA-N -1 1 418.431 0.641 20 30 HCEDMM COc1nc(N)nc(N2CCCC2)c1C=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000914600150 1077690022 /nfs/dbraw/zinc/69/00/22/1077690022.db2.gz PRTPCHSDRBEIEO-UHFFFAOYSA-N -1 1 401.452 0.740 20 30 HCEDMM C=CCn1c(=O)c2ccc(C(=O)N3CCN(C(=O)CN(C)C)CC3)cc2[n-]c1=S ZINC000914858746 1077782111 /nfs/dbraw/zinc/78/21/11/1077782111.db2.gz IZQJJBBMLSCYSI-UHFFFAOYSA-N -1 1 415.519 0.717 20 30 HCEDMM O=C1Nc2cc(N3CCOCC3)ccc2C1=NN=C1[N-]S(=O)(=O)c2ccccc21 ZINC000915962188 1078055643 /nfs/dbraw/zinc/05/56/43/1078055643.db2.gz OVHDSOXEAVSRIS-UHFFFAOYSA-N -1 1 411.443 0.918 20 30 HCEDMM O=C(CCN=C1NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc([O-])c(O)c1 ZINC000916608659 1078095851 /nfs/dbraw/zinc/09/58/51/1078095851.db2.gz BLEIEDXRUPDWII-UHFFFAOYSA-N -1 1 404.400 0.953 20 30 HCEDMM C[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000916608928 1078096001 /nfs/dbraw/zinc/09/60/01/1078096001.db2.gz XFPSNSLFQGFRRK-JTQLQIEISA-N -1 1 404.400 0.951 20 30 HCEDMM C[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000916608929 1078096167 /nfs/dbraw/zinc/09/61/67/1078096167.db2.gz XFPSNSLFQGFRRK-SNVBAGLBSA-N -1 1 404.400 0.951 20 30 HCEDMM COCCCn1c(=O)c2ccc(C([O-])=C(C#N)C(=O)NCCOC)cc2[nH]c1=S ZINC000916890473 1078164085 /nfs/dbraw/zinc/16/40/85/1078164085.db2.gz IJFLVRMUEBJRDY-AWEZNQCLSA-N -1 1 418.475 0.807 20 30 HCEDMM COCCCn1c(=O)c2ccc(C([O-])=C(C#N)C(=O)NCCOC)cc2[nH]c1=S ZINC000916890474 1078164109 /nfs/dbraw/zinc/16/41/09/1078164109.db2.gz IJFLVRMUEBJRDY-CQSZACIVSA-N -1 1 418.475 0.807 20 30 HCEDMM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc2c(n1)n(C)c(=O)n(C)c2=O ZINC000916924977 1078168599 /nfs/dbraw/zinc/16/85/99/1078168599.db2.gz DQXNAHBEXFHMLI-CYBMUJFWSA-N -1 1 421.413 0.992 20 30 HCEDMM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc2c(n1)n(C)c(=O)n(C)c2=O ZINC000916924978 1078168414 /nfs/dbraw/zinc/16/84/14/1078168414.db2.gz DQXNAHBEXFHMLI-ZDUSSCGKSA-N -1 1 421.413 0.992 20 30 HCEDMM COc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc2c(n1)n(C)c(=O)n(C)c2=O ZINC000916929956 1078170432 /nfs/dbraw/zinc/17/04/32/1078170432.db2.gz FFPOGFAKHONAAC-GFCCVEGCSA-N -1 1 407.386 0.602 20 30 HCEDMM COc1ccccc1NC(=O)C(C#N)=C([O-])c1ccc2c(n1)n(C)c(=O)n(C)c2=O ZINC000916929957 1078170774 /nfs/dbraw/zinc/17/07/74/1078170774.db2.gz FFPOGFAKHONAAC-LBPRGKRZSA-N -1 1 407.386 0.602 20 30 HCEDMM CCN=c1nc2[n-]nc(SCC(=O)NC3(C#N)CCN(C)CC3)n2c(NCC)n1 ZINC000917514652 1078302890 /nfs/dbraw/zinc/30/28/90/1078302890.db2.gz XPPDPANXAXDQKC-UHFFFAOYSA-N -1 1 418.531 0.001 20 30 HCEDMM CC(=NNc1ncnc2nc[nH]c21)c1ccc(S(=O)(=O)NCCC(=O)[O-])cc1 ZINC000917554930 1078306947 /nfs/dbraw/zinc/30/69/47/1078306947.db2.gz MFRTYCYXSSAKCS-UHFFFAOYSA-N -1 1 403.424 0.942 20 30 HCEDMM COC(=O)CCS(=O)(=O)[N-]c1cccc(S(=O)(=O)/N=C2\CCCN2C)c1 ZINC000917749763 1078329743 /nfs/dbraw/zinc/32/97/43/1078329743.db2.gz ITSACBKRVAHUNU-SAPNQHFASA-N -1 1 403.482 0.804 20 30 HCEDMM COC(=O)CCS(=O)(=O)[N-]c1cccc(S(=O)(=O)/N=C2/CCCN2C)c1 ZINC000917749764 1078329782 /nfs/dbraw/zinc/32/97/82/1078329782.db2.gz ITSACBKRVAHUNU-VKAVYKQESA-N -1 1 403.482 0.804 20 30 HCEDMM N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000918587586 1078482159 /nfs/dbraw/zinc/48/21/59/1078482159.db2.gz HVKJXGKNSZADCK-UHFFFAOYSA-N -1 1 415.427 0.992 20 30 HCEDMM C#CCN(C(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1)[C@@H]1CCS(=O)(=O)C1 ZINC000918756010 1078568429 /nfs/dbraw/zinc/56/84/29/1078568429.db2.gz JQDLRNVIWVPLLD-GFCCVEGCSA-N -1 1 402.494 0.619 20 30 HCEDMM C#CCN(C(=O)c1ccc(S(=O)(=O)[N-]C(C)(C)C)o1)[C@H]1CCS(=O)(=O)C1 ZINC000918756011 1078568504 /nfs/dbraw/zinc/56/85/04/1078568504.db2.gz JQDLRNVIWVPLLD-LBPRGKRZSA-N -1 1 402.494 0.619 20 30 HCEDMM O=C(CCN=C1NS(=O)(=O)c2ccccc21)N[C@H](c1nn[n-]n1)c1ccccc1 ZINC000918757684 1078569804 /nfs/dbraw/zinc/56/98/04/1078569804.db2.gz CATPDWIPLIKNQJ-INIZCTEOSA-N -1 1 411.447 0.534 20 30 HCEDMM O=C(CCN=C1NS(=O)(=O)c2ccccc21)N[C@@H](c1nn[n-]n1)c1ccccc1 ZINC000918757685 1078569947 /nfs/dbraw/zinc/56/99/47/1078569947.db2.gz CATPDWIPLIKNQJ-MRXNPFEDSA-N -1 1 411.447 0.534 20 30 HCEDMM C#CCN1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)[O-])cc3)CC2)CC1 ZINC000919966372 1079060184 /nfs/dbraw/zinc/06/01/84/1079060184.db2.gz HFLMQGXLWLNRHB-UHFFFAOYSA-N -1 1 419.503 0.563 20 30 HCEDMM C=C[C@@H]1OCC[C@H]1C(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C2 ZINC000998610077 1080084598 /nfs/dbraw/zinc/08/45/98/1080084598.db2.gz HEYIWLBVBRXRNH-BNDIWNMDSA-N -1 1 404.423 0.349 20 30 HCEDMM C=C[C@@H]1OCC[C@H]1C(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C2 ZINC001004335011 1081355277 /nfs/dbraw/zinc/35/52/77/1081355277.db2.gz HEYIWLBVBRXRNH-KVSVUVNWSA-N -1 1 404.423 0.349 20 30 HCEDMM