smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NNC(=O)c1ccc(-c2nn[nH]n2)nc1)c1ccccc1 ZINC000738136342 945233422 /nfs/dbraw/zinc/23/34/22/945233422.db2.gz JZMATLRTJYQQNW-UHFFFAOYSA-N 0 0 309.289 0.337 20 50 DCGDRN CC(C)(C)NC(=S)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735623326 944682273 /nfs/dbraw/zinc/68/22/73/944682273.db2.gz LWKBNMCIANNJRP-UHFFFAOYSA-N 0 0 319.394 0.774 20 50 DCGDRN CC(C)CC(=O)NN[C@@H](C(N)=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735755882 944696127 /nfs/dbraw/zinc/69/61/27/944696127.db2.gz IYTZKDQDXUZPQD-GFCCVEGCSA-N 0 0 317.353 0.060 20 50 DCGDRN CCCNC(=O)NN=Cc1cnc2ccc(-c3nn[nH]n3)cn12 ZINC000736483540 944833711 /nfs/dbraw/zinc/83/37/11/944833711.db2.gz NBYYYZAPXXGVNV-UHFFFAOYSA-N 0 0 313.325 0.558 20 50 DCGDRN CCOC(=O)NN=Cc1cnc2ccc(-c3nn[nH]n3)cn12 ZINC000736600049 944851682 /nfs/dbraw/zinc/85/16/82/944851682.db2.gz HZZOBOYBXHFBCM-UHFFFAOYSA-N 0 0 300.282 0.594 20 50 DCGDRN CO[C@H](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736958528 944919326 /nfs/dbraw/zinc/91/93/26/944919326.db2.gz UAYQDSAWQZYETC-MRVPVSSYSA-N 0 0 304.310 0.053 20 50 DCGDRN COCCO[C@H](C)C(=O)NN=Cc1ccc(-c2nn[nH]n2)s1 ZINC000821691674 945819794 /nfs/dbraw/zinc/81/97/94/945819794.db2.gz AFJSZSKBMAHAQL-MRVPVSSYSA-N 0 0 324.366 0.430 20 50 DCGDRN O=C(NN=Cc1ccc(-c2nn[nH]n2)s1)c1cnccn1 ZINC000823273398 946379841 /nfs/dbraw/zinc/37/98/41/946379841.db2.gz LXZCNYYFJQDTOF-UHFFFAOYSA-N 0 0 300.307 0.482 20 50 DCGDRN O=C(NNC(=O)C1CC(F)(F)C1)c1cccc(-c2nn[nH]n2)c1 ZINC000823273774 946389791 /nfs/dbraw/zinc/38/97/91/946389791.db2.gz XNTHSJDLOFAKSK-UHFFFAOYSA-N 0 0 322.275 0.673 20 50 DCGDRN Cc1onc(CC(=O)NNc2ccc(-c3nn[nH]n3)cc2)c1C#N ZINC000826348495 948075967 /nfs/dbraw/zinc/07/59/67/948075967.db2.gz OZVOAZIAAFQHLX-UHFFFAOYSA-N 0 0 324.304 0.721 20 50 DCGDRN CC(=O)NCC[N@@H+](C[C@H](C)CBr)[C@H](C)C(=O)[O-] ZINC001588513122 958765428 /nfs/dbraw/zinc/76/54/28/958765428.db2.gz HEGUFSYYZHHFHU-RKDXNWHRSA-N 0 0 309.204 0.929 20 50 DCGDRN C[C@]([NH2+]CC(=O)NNC(=O)c1cccs1)(C(=O)[O-])C1CC1 ZINC001593236397 994403938 /nfs/dbraw/zinc/40/39/38/994403938.db2.gz DFXZSZNVKMBVQS-CYBMUJFWSA-N 0 0 311.363 0.352 20 50 DCGDRN C[C@@H]1C[C@@H](NC(=O)NNC(=O)C(=O)[O-])C[N@@H+]1Cc1ccccc1 ZINC001594255311 998983761 /nfs/dbraw/zinc/98/37/61/998983761.db2.gz MNGRAIBEEKFNKX-ZYHUDNBSSA-N 0 0 320.349 0.064 20 50 DCGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H](O)c1cccnc1 ZINC000826446792 607463826 /nfs/dbraw/zinc/46/38/26/607463826.db2.gz YPLVMOBLVUSBPS-GFCCVEGCSA-N 0 0 311.305 0.438 20 50 DCGDRN C[C@@H](C(=O)[O-])[C@@H]([NH2+]CC(=O)NNC(=O)C1CC1)c1ccccc1 ZINC000826054430 601651336 /nfs/dbraw/zinc/65/13/36/601651336.db2.gz MXBZLKHAPWUSJU-QMTHXVAHSA-N 0 0 319.361 0.595 20 50 DCGDRN Cc1ccc(C(=O)NNC(=O)C[NH2+][C@H](C(=O)[O-])C(C)(C)C)cc1 ZINC000832911426 602225616 /nfs/dbraw/zinc/22/56/16/602225616.db2.gz FOTQRKBYWCGAMF-CYBMUJFWSA-N 0 0 321.377 0.845 20 50 DCGDRN CC(C)[C@@](C)(CNC(=O)[O-])[NH2+]CC(=O)NNC(=O)C(C)(C)C ZINC000824064891 603562663 /nfs/dbraw/zinc/56/26/63/603562663.db2.gz QBLBAELNNQSKAR-CQSZACIVSA-N 0 0 316.402 0.452 20 50 DCGDRN O=C(COc1ccccc1-c1nn[nH]n1)NN=Cc1c[nH]cn1 ZINC000826418971 607883204 /nfs/dbraw/zinc/88/32/04/607883204.db2.gz DLSNKBAAPZFEMA-UHFFFAOYSA-N 0 0 312.293 0.119 20 50 DCGDRN CC(=NNC(=O)[C@@H]1COCCO1)c1ccc(-c2nn[nH]n2)s1 ZINC000823948740 608094954 /nfs/dbraw/zinc/09/49/54/608094954.db2.gz VTKIOHBQEUSZJX-QMMMGPOBSA-N 0 0 322.350 0.184 20 50 DCGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1[nH]ncc1[N+](=O)[O-] ZINC000826449461 608199183 /nfs/dbraw/zinc/19/91/83/608199183.db2.gz UJWFGGHUQMSWFU-UHFFFAOYSA-N 0 0 315.253 0.255 20 50 DCGDRN O=C(COc1cccc(-c2nn[nH]n2)c1)NNc1cnccn1 ZINC000737925670 945155653 /nfs/dbraw/zinc/15/56/53/945155653.db2.gz XQGHWVNNGXANGP-UHFFFAOYSA-N 0 0 312.293 0.179 20 50 DCGDRN CC(C)(C)NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000819922747 945311363 /nfs/dbraw/zinc/31/13/63/945311363.db2.gz OGZVRASPPWYCLO-UHFFFAOYSA-N 0 0 303.326 0.609 20 50 DCGDRN C=CC[C@H](C)NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735410072 944647100 /nfs/dbraw/zinc/64/71/00/944647100.db2.gz STBQUDUCUKWCBO-VIFPVBQESA-N 0 0 315.337 0.775 20 50 DCGDRN CCCC=CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736437413 944821048 /nfs/dbraw/zinc/82/10/48/944821048.db2.gz FFLHKEROGWFHLG-XBXARRHUSA-N 0 0 300.322 0.984 20 50 DCGDRN CCCCOCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736461195 944828906 /nfs/dbraw/zinc/82/89/06/944828906.db2.gz VDRKJSNZAOKHHA-UHFFFAOYSA-N 0 0 318.337 0.444 20 50 DCGDRN CSCCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737180537 944976557 /nfs/dbraw/zinc/97/65/57/944976557.db2.gz BZPDPJFYEYFEET-UHFFFAOYSA-N 0 0 321.366 0.174 20 50 DCGDRN Cc1c[nH]cc1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000737217939 945013232 /nfs/dbraw/zinc/01/32/32/945013232.db2.gz HSLBLPZLDXMVJX-UHFFFAOYSA-N 0 0 311.305 0.578 20 50 DCGDRN C[C@]1(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CCCO1 ZINC000820578131 945490223 /nfs/dbraw/zinc/49/02/23/945490223.db2.gz XMHFDPGVQXXJJE-CQSZACIVSA-N 0 0 316.321 0.197 20 50 DCGDRN CC=C(C)C(=O)NNC(=O)COc1ccc(-c2nn[nH]n2)cc1 ZINC000820826598 945563212 /nfs/dbraw/zinc/56/32/12/945563212.db2.gz OCZQHEABSGXKCV-OQFOIZHKSA-N 0 0 316.321 0.359 20 50 DCGDRN COCCNC(=O)C(C#N)=Cc1ccc(-c2nn[nH]n2)s1 ZINC000821691147 945818941 /nfs/dbraw/zinc/81/89/41/945818941.db2.gz KPSPOJLDJGWXBO-SOFGYWHQSA-N 0 0 304.335 0.598 20 50 DCGDRN Cc1csc(CC(=O)NN=Cc2ccc(-c3nn[nH]n3)o2)n1 ZINC000822408312 946081320 /nfs/dbraw/zinc/08/13/20/946081320.db2.gz ALRBCGJXVQLUJD-UHFFFAOYSA-N 0 0 317.334 0.917 20 50 DCGDRN Cn1cc(-c2nn[nH]n2)cc1C(=O)NNC(=O)CC1CCCC1 ZINC000822645580 946142637 /nfs/dbraw/zinc/14/26/37/946142637.db2.gz FSHVNJNLVOQGDH-UHFFFAOYSA-N 0 0 317.353 0.547 20 50 DCGDRN O=C(NNC(=O)[C@H]1CCCS1)c1ccc(-c2nn[nH]n2)cc1 ZINC000823273585 946386183 /nfs/dbraw/zinc/38/61/83/946386183.db2.gz RGCLNFTUPZTRAA-SNVBAGLBSA-N 0 0 318.362 0.523 20 50 DCGDRN O=C(C[N@H+]1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)[O-])NNC(=O)C1CC1 ZINC000739275087 955252980 /nfs/dbraw/zinc/25/29/80/955252980.db2.gz VULYNNYZXLUPGW-TUAOUCFPSA-N 0 0 309.366 0.262 20 50 DCGDRN Cc1cc(NNC(=O)C(=O)Nc2cccc(C(=O)[O-])c2)cc[nH+]1 ZINC001594325123 958158467 /nfs/dbraw/zinc/15/84/67/958158467.db2.gz BBEXSFXUCJLEOD-UHFFFAOYSA-N 0 0 314.301 0.592 20 50 DCGDRN C#CC[NH+]1CCC(C(=O)NN=c2[nH]cccc2C(=O)[O-])CC1 ZINC001588432274 958277135 /nfs/dbraw/zinc/27/71/35/958277135.db2.gz IGQDNDMEXOTCNR-UHFFFAOYSA-N 0 0 302.334 0.568 20 50 DCGDRN C[C@H]1C[N@H+](CC(=O)NNC(=O)c2cccs2)C[C@H]1C(=O)[O-] ZINC000251727213 961257083 /nfs/dbraw/zinc/25/70/83/961257083.db2.gz KEKJFPLZHFPCPX-DTWKUNHWSA-N 0 0 311.363 0.162 20 50 DCGDRN CC(C)CC(=O)NNC(=O)[C@H](C)[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC001588843170 961839040 /nfs/dbraw/zinc/83/90/40/961839040.db2.gz CJTFIPVIFKOZAL-NSHDSACASA-N 0 0 313.398 0.755 20 50 DCGDRN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1C[C@@H](C(=O)[O-])CC[C@H]1C ZINC001588843337 961844338 /nfs/dbraw/zinc/84/43/38/961844338.db2.gz MEJDHFYPGTVYRC-WOPDTQHZSA-N 0 0 313.398 0.754 20 50 DCGDRN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](CCC(=O)[O-])C(C)C ZINC000736401701 978329961 /nfs/dbraw/zinc/32/99/61/978329961.db2.gz KTTHHNMLXPENKG-LLVKDONJSA-N 0 0 301.387 0.754 20 50 DCGDRN C[C@@H](C[N@H+](C)CC(=O)NNC(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000736570667 978342901 /nfs/dbraw/zinc/34/29/01/978342901.db2.gz DWBDSYYCTBWAOP-VIFPVBQESA-N 0 0 311.313 0.239 20 50 DCGDRN CC(C)C(=O)NNC(=O)CN1Cc2ccccc2[C@@H](C(=O)[O-])C1 ZINC001590938268 990960950 /nfs/dbraw/zinc/96/09/50/990960950.db2.gz AUCXIOIBKAIBQF-ZDUSSCGKSA-N 0 0 319.361 0.474 20 50 DCGDRN CCC(=O)N[C@@H](C)C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825035122 607345314 /nfs/dbraw/zinc/34/53/14/607345314.db2.gz VQWVHLQWOLFITQ-QMMMGPOBSA-N 0 0 303.326 0.225 20 50 DCGDRN CC(C)(C)C(=O)NNC(=O)C[NH2+]C1(CC(=O)[O-])CCCCC1 ZINC000826134861 601881531 /nfs/dbraw/zinc/88/15/31/601881531.db2.gz DVLCGWDFZHJHKI-UHFFFAOYSA-N 0 0 313.398 0.947 20 50 DCGDRN CC(C)[C@@H](O)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000824207285 607557621 /nfs/dbraw/zinc/55/76/21/607557621.db2.gz SQGUEWCZGUXNGP-NSHDSACASA-N 0 0 318.337 0.035 20 50 DCGDRN CN(CC(=O)NNc1cccc(-c2nn[nH]n2)c1)C(=O)C1CC1 ZINC000825891991 607713284 /nfs/dbraw/zinc/71/32/84/607713284.db2.gz AMJOKUZETPLRCL-UHFFFAOYSA-N 0 0 315.337 0.178 20 50 DCGDRN CC1(C)C[C@H]1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824796042 607724606 /nfs/dbraw/zinc/72/46/06/607724606.db2.gz LWNNVYBKWKIXBV-JTQLQIEISA-N 0 0 300.322 0.674 20 50 DCGDRN CCNC(=O)CCC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825471645 607733120 /nfs/dbraw/zinc/73/31/20/607733120.db2.gz ZSVYNVJKHGNBRN-UHFFFAOYSA-N 0 0 303.326 0.226 20 50 DCGDRN CCNC(=O)N(C)N=Cc1ccc(OC)c(-c2nn[nH]n2)c1 ZINC000825470684 608752718 /nfs/dbraw/zinc/75/27/18/608752718.db2.gz IAQMEVSNRZVZEX-UHFFFAOYSA-N 0 0 303.326 0.871 20 50 DCGDRN CN(NC(=O)CSCc1ccc(-c2nn[nH]n2)cc1)C(N)=O ZINC000826004220 608863390 /nfs/dbraw/zinc/86/33/90/608863390.db2.gz OIAKNEKJQREEGH-UHFFFAOYSA-N 0 0 321.366 0.142 20 50 DCGDRN CC(C)C(=O)NNC(=O)c1ccc(Cl)c(-c2nn[nH]n2)c1 ZINC000824185327 609295799 /nfs/dbraw/zinc/29/57/99/609295799.db2.gz WAACJUUHQSTDTE-UHFFFAOYSA-N 0 0 308.729 0.937 20 50 DCGDRN N#CCCCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826381628 609606815 /nfs/dbraw/zinc/60/68/15/609606815.db2.gz SKILBBGEROGDLS-UHFFFAOYSA-N 0 0 314.309 0.114 20 50 DCGDRN Cc1ncccc1C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737501835 945085191 /nfs/dbraw/zinc/08/51/91/945085191.db2.gz KZSAUONWBDAUHK-UHFFFAOYSA-N 0 0 323.316 0.645 20 50 DCGDRN CC(C)(C)C(=O)NNC(=O)Cc1cccc(-c2nn[nH]n2)c1 ZINC000819899370 945311052 /nfs/dbraw/zinc/31/10/52/945311052.db2.gz TZOFRNNTLUWFDI-UHFFFAOYSA-N 0 0 302.338 0.603 20 50 DCGDRN CC(=O)NNC(=O)Nc1cc(-c2nn[nH]n2)cn1C(C)(C)C ZINC000735482568 944666664 /nfs/dbraw/zinc/66/66/64/944666664.db2.gz UGHHSGDUFREYLD-UHFFFAOYSA-N 0 0 306.330 0.596 20 50 DCGDRN CC(C)CC(=O)NN[C@H](C(N)=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735755883 944697293 /nfs/dbraw/zinc/69/72/93/944697293.db2.gz IYTZKDQDXUZPQD-LBPRGKRZSA-N 0 0 317.353 0.060 20 50 DCGDRN CC[C@H](C)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736326580 944802643 /nfs/dbraw/zinc/80/26/43/944802643.db2.gz OIEPLSQMEZLJTH-QMMMGPOBSA-N 0 0 303.326 0.609 20 50 DCGDRN CCC=C(C)C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736409171 944815563 /nfs/dbraw/zinc/81/55/63/944815563.db2.gz GZZBNTLBGZFFEK-WEVVVXLNSA-N 0 0 300.322 0.984 20 50 DCGDRN CCO[C@H](C)C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736612591 944856986 /nfs/dbraw/zinc/85/69/86/944856986.db2.gz AHFBDANGDVPHSX-MRVPVSSYSA-N 0 0 304.310 0.053 20 50 DCGDRN Cc1cc(NNC(=O)Cc2ccc(-c3nn[nH]n3)cc2)ncn1 ZINC000737279917 945028777 /nfs/dbraw/zinc/02/87/77/945028777.db2.gz GKQVHEYEGWKHPI-UHFFFAOYSA-N 0 0 310.321 0.651 20 50 DCGDRN C[C@H]1CC[C@@H](C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)O1 ZINC000820676880 945522372 /nfs/dbraw/zinc/52/23/72/945522372.db2.gz OTDLDUUBBSCFIW-KWQFWETISA-N 0 0 316.321 0.195 20 50 DCGDRN COCC(=O)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000821680155 945799433 /nfs/dbraw/zinc/79/94/33/945799433.db2.gz AROMJNOFMNAARK-UHFFFAOYSA-N 0 0 316.243 0.975 20 50 DCGDRN Cc1n[nH]cc1C(=O)NN=Cc1ccc(-c2nn[nH]n2)s1 ZINC000822418685 946081824 /nfs/dbraw/zinc/08/18/24/946081824.db2.gz DDOICSANBXYFGP-UHFFFAOYSA-N 0 0 302.323 0.724 20 50 DCGDRN O=C(NN=C1CCS(=O)CC1)c1cccc(-c2nn[nH]n2)c1 ZINC000823269869 946368854 /nfs/dbraw/zinc/36/88/54/946368854.db2.gz SBZANCFKFUCYHT-UHFFFAOYSA-N 0 0 318.362 0.495 20 50 DCGDRN O=C(NNC(=O)[C@@H]1CC12CCC2)c1ccc(-c2nn[nH]n2)cc1 ZINC000823273174 946374253 /nfs/dbraw/zinc/37/42/53/946374253.db2.gz HBXAWYYTAAAKCQ-NSHDSACASA-N 0 0 312.333 0.818 20 50 DCGDRN CCCC[N@@H+]1CCCC[C@@H]1CNC(=O)NNC(=O)C(=O)[O-] ZINC001595750856 982431680 /nfs/dbraw/zinc/43/16/80/982431680.db2.gz IKEJVEPBZMMXHH-SNVBAGLBSA-N 0 0 300.359 0.056 20 50 DCGDRN C[C@@H]1OCC[C@H]1C(=O)NN=C1CC[NH+](CCCC(=O)[O-])CC1 ZINC001594641844 986798346 /nfs/dbraw/zinc/79/83/46/986798346.db2.gz CASOPORIDFDCML-WCQYABFASA-N 0 0 311.382 0.844 20 50 DCGDRN C[NH+](C)CCOc1ccc(C=NNC(=O)NCC(=O)[O-])cc1 ZINC001598236116 990958292 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O=C(NNC(=O)[C@@H]1CC12CCC2)c1cccc(-c2nn[nH]n2)c1 ZINC000823273308 946378450 /nfs/dbraw/zinc/37/84/50/946378450.db2.gz JPFVJYCGRNUVDJ-NSHDSACASA-N 0 0 312.333 0.818 20 50 DCGDRN O=C(NNC(=O)[C@H]1CCCCO1)c1cccc(-c2nn[nH]n2)c1 ZINC000823273777 946387513 /nfs/dbraw/zinc/38/75/13/946387513.db2.gz XQHVLCAVMBGZAZ-LLVKDONJSA-N 0 0 316.321 0.197 20 50 DCGDRN Cc1onc(CC(=O)NNc2cccc(C#N)c2)c1-c1nn[nH]n1 ZINC000826348241 948068464 /nfs/dbraw/zinc/06/84/64/948068464.db2.gz CLVSTAZEEHEKFM-UHFFFAOYSA-N 0 0 324.304 0.721 20 50 DCGDRN Cc1ccccc1CC(=O)NNC(=O)C[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000818958967 955427611 /nfs/dbraw/zinc/42/76/11/955427611.db2.gz UAEIQDXWYLLDTM-ZDUSSCGKSA-N 0 0 319.361 0.091 20 50 DCGDRN C[C@H](C[NH+]1CCOCC1)C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589040008 955587419 /nfs/dbraw/zinc/58/74/19/955587419.db2.gz WVESSEKRYWRRCZ-SNVBAGLBSA-N 0 0 308.338 0.191 20 50 DCGDRN CC[NH+](CC)[C@H](CNC(=O)NNC(=O)C(=O)[O-])c1ccccc1 ZINC001596254581 983664134 /nfs/dbraw/zinc/66/41/34/983664134.db2.gz UQYYJWDMSIECLS-GFCCVEGCSA-N 0 0 322.365 0.485 20 50 DCGDRN C=C(CBr)C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C(=O)OC)C1 ZINC001588605870 983695303 /nfs/dbraw/zinc/69/53/03/983695303.db2.gz PYLBXJKJRGEUFM-RKDXNWHRSA-N 0 0 306.156 0.743 20 50 DCGDRN CC[NH+]1CCN(CC(=O)NNc2ccc(C(=O)[O-])c(F)c2)CC1 ZINC001596429931 984093848 /nfs/dbraw/zinc/09/38/48/984093848.db2.gz DLYPGUXLVDQQHH-UHFFFAOYSA-N 0 0 324.356 0.605 20 50 DCGDRN C[C@H]1C[N@H+](CCC(=O)[O-])CCN1C(=O)NNC(=O)C(C)(C)C ZINC001594519078 985940620 /nfs/dbraw/zinc/94/06/20/985940620.db2.gz JNEKDDDIAPXLLB-JTQLQIEISA-N 0 0 314.386 0.254 20 50 DCGDRN CCC(=O)NNC(=O)[C@@H](C)[NH2+][C@@H](Cc1ccccc1)C(=O)[O-] ZINC001594712278 987174717 /nfs/dbraw/zinc/17/47/17/987174717.db2.gz DWOWVAXHFJHTIU-PWSUYJOCSA-N 0 0 307.350 0.218 20 50 DCGDRN CN1CC[N@H+](C)CC(C(=O)NNc2cccc(C(=O)[O-])c2)C1 ZINC001598614280 993849282 /nfs/dbraw/zinc/84/92/82/993849282.db2.gz MLXAEUYBGAANEM-UHFFFAOYSA-N 0 0 306.366 0.321 20 50 DCGDRN CC(=O)N[C@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)C(C)C ZINC000823989134 607341329 /nfs/dbraw/zinc/34/13/29/607341329.db2.gz NJUKPQYKUSBFEM-LBPRGKRZSA-N 0 0 317.353 0.471 20 50 DCGDRN O=C(CCN1CCOC1=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826407385 607351909 /nfs/dbraw/zinc/35/19/09/607351909.db2.gz LLMKRAODTUOZDY-UHFFFAOYSA-N 0 0 317.309 0.152 20 50 DCGDRN CC[C@@H](C)OCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825074969 607713062 /nfs/dbraw/zinc/71/30/62/607713062.db2.gz LTZGUXIPYQPNBE-SECBINFHSA-N 0 0 318.337 0.443 20 50 DCGDRN CC[C@@H](C)OCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825074387 607724999 /nfs/dbraw/zinc/72/49/99/607724999.db2.gz HQGMSPLTOPSBFF-SECBINFHSA-N 0 0 318.337 0.443 20 50 DCGDRN Cc1c(C=NNC(=O)c2cccc(-c3nn[nH]n3)c2)cnn1C ZINC000826236059 607888551 /nfs/dbraw/zinc/88/85/51/607888551.db2.gz XRPRWGSBZNFRHA-UHFFFAOYSA-N 0 0 310.321 0.673 20 50 DCGDRN O=C(NNc1ccccc1)C(=O)Nc1ccc(-c2nn[nH]n2)cc1 ZINC000826449180 608551676 /nfs/dbraw/zinc/55/16/76/608551676.db2.gz FSBQRORQBRLSAN-UHFFFAOYSA-N 0 0 323.316 0.949 20 50 DCGDRN CC(=O)NNC(=S)Nc1ccc(-c2nn[nH]n2)c(Cl)c1 ZINC000735482222 944667149 /nfs/dbraw/zinc/66/71/49/944667149.db2.gz OMBDAPSEDBDTPS-UHFFFAOYSA-N 0 0 311.758 0.858 20 50 DCGDRN CCC(=O)NNC(=O)[C@H](C)Sc1ccc(-c2nn[nH]n2)cc1 ZINC000736303271 944794867 /nfs/dbraw/zinc/79/48/67/944794867.db2.gz KZHKBCPSZAUUOW-QMMMGPOBSA-N 0 0 320.378 0.905 20 50 DCGDRN CCOCCCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736609511 944854353 /nfs/dbraw/zinc/85/43/53/944854353.db2.gz BNRLTHYXOZXWBB-UHFFFAOYSA-N 0 0 318.337 0.444 20 50 DCGDRN COc1ccc(C=NNC(=O)c2cnccn2)cc1-c1nn[nH]n1 ZINC000737080694 944950927 /nfs/dbraw/zinc/95/09/27/944950927.db2.gz GKMFKMBZRBRAKR-UHFFFAOYSA-N 0 0 324.304 0.429 20 50 DCGDRN CSC[C@H](C)C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737180436 944976706 /nfs/dbraw/zinc/97/67/06/944976706.db2.gz QPLBBKNTPGVHMU-QMMMGPOBSA-N 0 0 320.378 0.627 20 50 DCGDRN CCC(=O)NNC(=O)[C@@H](C)Sc1cccc(-c2nn[nH]n2)c1 ZINC000820836922 945565915 /nfs/dbraw/zinc/56/59/15/945565915.db2.gz DVDICCHRLACXTE-MRVPVSSYSA-N 0 0 320.378 0.905 20 50 DCGDRN COC[C@@H](C)NC(=O)C(C#N)=Cc1ccc(-c2nn[nH]n2)s1 ZINC000821681560 945801243 /nfs/dbraw/zinc/80/12/43/945801243.db2.gz NONXRJRXDCNCLK-CBVZUMJXSA-N 0 0 318.362 0.986 20 50 DCGDRN Nc1ncccc1C=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822907672 946215211 /nfs/dbraw/zinc/21/52/11/946215211.db2.gz YHDUNAUTIQWJLI-UHFFFAOYSA-N 0 0 308.305 0.608 20 50 DCGDRN O=C(CC1CCC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822940676 946222234 /nfs/dbraw/zinc/22/22/34/946222234.db2.gz AAGABROJOKBXSG-UHFFFAOYSA-N 0 0 300.322 0.818 20 50 DCGDRN Cc1onc(CC(=O)NNc2cccc(F)c2)c1-c1nn[nH]n1 ZINC000826348660 948078113 /nfs/dbraw/zinc/07/81/13/948078113.db2.gz XPOLMBTZMMDALH-UHFFFAOYSA-N 0 0 317.284 0.988 20 50 DCGDRN CC1CC[NH+](CCC(=O)NN=Cc2cc(C(=O)[O-])nn2C)CC1 ZINC001335208854 957809349 /nfs/dbraw/zinc/80/93/49/957809349.db2.gz GUSHAMLBVNMOPX-UHFFFAOYSA-N 0 0 321.381 0.690 20 50 DCGDRN C[C@]1(C(=O)[O-])CC[N@H+](CC(=O)NNC(=O)c2ccccc2)C1 ZINC000315832241 963939770 /nfs/dbraw/zinc/93/97/70/963939770.db2.gz DNKFXVMSFYCETH-HNNXBMFYSA-N 0 0 305.334 0.244 20 50 DCGDRN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000736402712 978330923 /nfs/dbraw/zinc/33/09/23/978330923.db2.gz XZOQISNIBLEGCH-NWDGAFQWSA-N 0 0 313.398 0.898 20 50 DCGDRN CCOC(=O)C1(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000825492017 607343103 /nfs/dbraw/zinc/34/31/03/607343103.db2.gz CKGWKTLVBUCTNE-UHFFFAOYSA-N 0 0 316.321 0.653 20 50 DCGDRN Cc1cc(-c2nn[nH]n2)ccc1C(=O)NNC(=O)NC1CC1 ZINC000826249769 607672232 /nfs/dbraw/zinc/67/22/32/607672232.db2.gz UAGJBGCKKMZAOW-UHFFFAOYSA-N 0 0 301.310 0.282 20 50 DCGDRN CC(C)S(=O)(=O)CC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000824338320 607718008 /nfs/dbraw/zinc/71/80/08/607718008.db2.gz XKROQJSDFVPTEN-UHFFFAOYSA-N 0 0 324.366 0.133 20 50 DCGDRN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1cn2cccnc2n1 ZINC000826449574 607730577 /nfs/dbraw/zinc/73/05/77/607730577.db2.gz ZIRYNHFFGARNFQ-UHFFFAOYSA-N 0 0 321.304 0.666 20 50 DCGDRN COCCCNC(=O)C(C#N)=Cc1ccccc1-c1nn[nH]n1 ZINC000826156099 607883368 /nfs/dbraw/zinc/88/33/68/607883368.db2.gz PKOACIPPGTWNKA-XFXZXTDPSA-N 0 0 312.333 0.926 20 50 DCGDRN C[C@H]1OCC[C@@H]1NC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825020904 608172290 /nfs/dbraw/zinc/17/22/90/608172290.db2.gz NFZMXFCGSLEPCG-KCJUWKMLSA-N 0 0 303.326 0.670 20 50 DCGDRN O=S(=O)(CBr)Oc1cccc(-c2nn[nH]n2)c1 ZINC000826484879 608806523 /nfs/dbraw/zinc/80/65/23/608806523.db2.gz SHIHKPKVHFUWLO-UHFFFAOYSA-N 0 0 319.140 0.928 20 50 DCGDRN O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@@H]1[C@H]2CCCO[C@H]21 ZINC000826446696 609165402 /nfs/dbraw/zinc/16/54/02/609165402.db2.gz VFTSXUYKCQXNNK-IJLUTSLNSA-N 0 0 300.322 0.735 20 50 DCGDRN CCC(=O)N1CC[C@@H](C(=O)NNC(=S)NCC2CCC2)C1 ZINC000134117555 667511412 /nfs/dbraw/zinc/51/14/12/667511412.db2.gz QVRODIHIAXXMEA-LLVKDONJSA-N 0 0 312.439 0.540 20 50 DCGDRN O=C(CCc1ccc(-c2nn[nH]n2)cc1)NNC(=O)C1CCC1 ZINC000737853060 945138451 /nfs/dbraw/zinc/13/84/51/945138451.db2.gz JTKPZCLEPBKGQL-UHFFFAOYSA-N 0 0 314.349 0.747 20 50 DCGDRN O=C(NN=Cc1ccc(CO)o1)c1ccc(-c2nn[nH]n2)cc1 ZINC000738128445 945194591 /nfs/dbraw/zinc/19/45/91/945194591.db2.gz CAYDNMKBTHJVQV-UHFFFAOYSA-N 0 0 312.289 0.716 20 50 DCGDRN CC(=CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000735448032 944655612 /nfs/dbraw/zinc/65/56/12/944655612.db2.gz HKNWATGLBZLWOG-CLFYSBASSA-N 0 0 312.333 0.984 20 50 DCGDRN C[C@H]1C[C@H]1NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736234580 944770843 /nfs/dbraw/zinc/77/08/43/944770843.db2.gz BFODAPSFPGNYKO-OIBJUYFYSA-N 0 0 301.310 0.219 20 50 DCGDRN C[C@@H]1C[C@H]1CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736235252 944771029 /nfs/dbraw/zinc/77/10/29/944771029.db2.gz FFMKSXQVPFVXOI-KCJUWKMLSA-N 0 0 315.337 0.467 20 50 DCGDRN CCC(COC)=NNC(=O)COc1ccccc1-c1nn[nH]n1 ZINC000736350998 944807639 /nfs/dbraw/zinc/80/76/39/944807639.db2.gz DMAXWTGPESFZLO-UHFFFAOYSA-N 0 0 318.337 0.774 20 50 DCGDRN CC1CC(NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820659706 945514878 /nfs/dbraw/zinc/51/48/78/945514878.db2.gz ZWXMWPFZCYWDSF-UHFFFAOYSA-N 0 0 315.337 0.609 20 50 DCGDRN CCOCCCNC(=O)C(C#N)=Cc1ccc(-c2nn[nH]n2)o1 ZINC000821378805 945686331 /nfs/dbraw/zinc/68/63/31/945686331.db2.gz ULUSIBFWULZCGN-CSKARUKUSA-N 0 0 316.321 0.909 20 50 DCGDRN COC[C@@H](C)NC(=O)C(C#N)=Cc1ccc(-c2nn[nH]n2)s1 ZINC000821681561 945800789 /nfs/dbraw/zinc/80/07/89/945800789.db2.gz NONXRJRXDCNCLK-CPJBWDMUSA-N 0 0 318.362 0.986 20 50 DCGDRN COCCNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)cs1 ZINC000821690992 945819008 /nfs/dbraw/zinc/81/90/08/945819008.db2.gz DLPIJYKETLUBGV-YWEYNIOJSA-N 0 0 304.335 0.598 20 50 DCGDRN CC#CCCNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000823937295 946520707 /nfs/dbraw/zinc/52/07/07/946520707.db2.gz QHIQCFDDUZXYQF-MDWZMJQESA-N 0 0 323.360 0.950 20 50 DCGDRN CC(C)C(=O)NNC(=O)C[N@H+]1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21 ZINC001602959516 971944289 /nfs/dbraw/zinc/94/42/89/971944289.db2.gz XAFLZGAKVARRLJ-SRVKXCTJSA-N 0 0 311.382 0.508 20 50 DCGDRN CC(=O)NCC[N@@H+](C[C@@H](C)CBr)[C@H](C)C(=O)[O-] ZINC001588513118 958763734 /nfs/dbraw/zinc/76/37/34/958763734.db2.gz HEGUFSYYZHHFHU-DTWKUNHWSA-N 0 0 309.204 0.929 20 50 DCGDRN CCC(CC)(C[NH2+]CC(=O)NNC(=O)C(C)(C)C)C(=O)[O-] ZINC001595080334 979370133 /nfs/dbraw/zinc/37/01/33/979370133.db2.gz MPYPSYWTVMYJJQ-UHFFFAOYSA-N 0 0 301.387 0.661 20 50 DCGDRN C[C@H]1CN2CC[N@@H+]1C[C@@H]2C(=O)NNc1ccc(C(=O)[O-])cc1F ZINC001594584778 986468532 /nfs/dbraw/zinc/46/85/32/986468532.db2.gz MOYJOBPJBSHSKR-TVQRCGJNSA-N 0 0 322.340 0.355 20 50 DCGDRN CC(C)C(=O)NNC(=O)C[NH2+][C@@](C)(CC(=O)[O-])c1cccnc1 ZINC001590938892 990968395 /nfs/dbraw/zinc/96/83/95/990968395.db2.gz LNLVOIBNSBDUON-HNNXBMFYSA-N 0 0 322.365 0.165 20 50 DCGDRN C[C@@H]1[C@@H](C(=O)[O-])CC[N@@H+]1CC(=O)NNC(=O)c1ccc(F)cc1 ZINC001594166149 998625162 /nfs/dbraw/zinc/62/51/62/998625162.db2.gz OZPBBDZQGLPPDP-SKDRFNHKSA-N 0 0 323.324 0.382 20 50 DCGDRN CCCC(=O)NCC(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000825225163 607349350 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