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(-c2nnn[n-]2)nc1)c1ccccc1 ZINC000738136342 945233444 /nfs/dbraw/zinc/23/34/44/945233444.db2.gz JZMATLRTJYQQNW-UHFFFAOYSA-N -1 3 309.289 0.337 20 50 DCGDHM CC(C)(C)NC(=S)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000735623326 944682282 /nfs/dbraw/zinc/68/22/82/944682282.db2.gz LWKBNMCIANNJRP-UHFFFAOYSA-N -1 3 319.394 0.774 20 50 DCGDHM CC(C)(C)NC(=S)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000735623326 944682286 /nfs/dbraw/zinc/68/22/86/944682286.db2.gz LWKBNMCIANNJRP-UHFFFAOYSA-N -1 3 319.394 0.774 20 50 DCGDHM CC(C)CC(=O)NN[C@@H](C(N)=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000735755882 944696134 /nfs/dbraw/zinc/69/61/34/944696134.db2.gz IYTZKDQDXUZPQD-GFCCVEGCSA-N -1 3 317.353 0.060 20 50 DCGDHM CC(C)CC(=O)NN[C@@H](C(N)=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000735755882 944696142 /nfs/dbraw/zinc/69/61/42/944696142.db2.gz IYTZKDQDXUZPQD-GFCCVEGCSA-N -1 3 317.353 0.060 20 50 DCGDHM CCCNC(=O)NN=Cc1cnc2ccc(-c3nnn[n-]3)cn12 ZINC000736483540 944833715 /nfs/dbraw/zinc/83/37/15/944833715.db2.gz NBYYYZAPXXGVNV-UHFFFAOYSA-N -1 3 313.325 0.558 20 50 DCGDHM CCCNC(=O)NN=Cc1cnc2ccc(-c3nn[n-]n3)cn12 ZINC000736483540 944833717 /nfs/dbraw/zinc/83/37/17/944833717.db2.gz NBYYYZAPXXGVNV-UHFFFAOYSA-N -1 3 313.325 0.558 20 50 DCGDHM CCOC(=O)NN=Cc1cnc2ccc(-c3nnn[n-]3)cn12 ZINC000736600049 944851689 /nfs/dbraw/zinc/85/16/89/944851689.db2.gz HZZOBOYBXHFBCM-UHFFFAOYSA-N -1 3 300.282 0.594 20 50 DCGDHM CCOC(=O)NN=Cc1cnc2ccc(-c3nn[n-]n3)cn12 ZINC000736600049 944851695 /nfs/dbraw/zinc/85/16/95/944851695.db2.gz HZZOBOYBXHFBCM-UHFFFAOYSA-N -1 3 300.282 0.594 20 50 DCGDHM CO[C@H](C)CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736958528 944919334 /nfs/dbraw/zinc/91/93/34/944919334.db2.gz UAYQDSAWQZYETC-MRVPVSSYSA-N -1 3 304.310 0.053 20 50 DCGDHM CO[C@H](C)CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736958528 944919338 /nfs/dbraw/zinc/91/93/38/944919338.db2.gz UAYQDSAWQZYETC-MRVPVSSYSA-N -1 3 304.310 0.053 20 50 DCGDHM COCCO[C@H](C)C(=O)NN=Cc1ccc(-c2nnn[n-]2)s1 ZINC000821691674 945819814 /nfs/dbraw/zinc/81/98/14/945819814.db2.gz AFJSZSKBMAHAQL-MRVPVSSYSA-N -1 3 324.366 0.430 20 50 DCGDHM O=C(NNC(=O)C1CC(F)(F)C1)c1cccc(-c2nnn[n-]2)c1 ZINC000823273774 946389800 /nfs/dbraw/zinc/38/98/00/946389800.db2.gz XNTHSJDLOFAKSK-UHFFFAOYSA-N -1 3 322.275 0.673 20 50 DCGDHM O=C(NNC(=O)C1CC(F)(F)C1)c1cccc(-c2nn[n-]n2)c1 ZINC000823273774 946389806 /nfs/dbraw/zinc/38/98/06/946389806.db2.gz XNTHSJDLOFAKSK-UHFFFAOYSA-N -1 3 322.275 0.673 20 50 DCGDHM Cc1onc(CC(=O)NNc2ccc(-c3nn[n-]n3)cc2)c1C#N ZINC000826348495 948075977 /nfs/dbraw/zinc/07/59/77/948075977.db2.gz OZVOAZIAAFQHLX-UHFFFAOYSA-N -1 3 324.304 0.721 20 50 DCGDHM C[C@]([NH2+]CC(=O)N[N-]C(=O)c1cccs1)(C(=O)[O-])C1CC1 ZINC001593236397 994403950 /nfs/dbraw/zinc/40/39/50/994403950.db2.gz DFXZSZNVKMBVQS-CYBMUJFWSA-N -1 3 311.363 0.352 20 50 DCGDHM C[C@@H]1C[C@@H](NC(=O)NNC(=O)C(=O)[O-])CN1Cc1ccccc1 ZINC001594255311 998983775 /nfs/dbraw/zinc/98/37/75/998983775.db2.gz MNGRAIBEEKFNKX-ZYHUDNBSSA-N -1 3 320.349 0.064 20 50 DCGDHM O=C(NNc1ccc(-c2nn[n-]n2)cc1)[C@H](O)c1cccnc1 ZINC000826446792 607463828 /nfs/dbraw/zinc/46/38/28/607463828.db2.gz YPLVMOBLVUSBPS-GFCCVEGCSA-N -1 3 311.305 0.438 20 50 DCGDHM CC(C)[C@@](C)(CNC(=O)[O-])NCC(=O)NNC(=O)C(C)(C)C ZINC000824064891 603562664 /nfs/dbraw/zinc/56/26/64/603562664.db2.gz QBLBAELNNQSKAR-CQSZACIVSA-N -1 3 316.402 0.452 20 50 DCGDHM O=C(COc1ccccc1-c1nnn[n-]1)NN=Cc1c[nH]cn1 ZINC000826418971 607883205 /nfs/dbraw/zinc/88/32/05/607883205.db2.gz DLSNKBAAPZFEMA-UHFFFAOYSA-N -1 3 312.293 0.119 20 50 DCGDHM O=C(COc1ccccc1-c1nn[n-]n1)NN=Cc1c[nH]cn1 ZINC000826418971 607883206 /nfs/dbraw/zinc/88/32/06/607883206.db2.gz DLSNKBAAPZFEMA-UHFFFAOYSA-N -1 3 312.293 0.119 20 50 DCGDHM CC(=NNC(=O)[C@@H]1COCCO1)c1ccc(-c2nnn[n-]2)s1 ZINC000823948740 608094956 /nfs/dbraw/zinc/09/49/56/608094956.db2.gz VTKIOHBQEUSZJX-QMMMGPOBSA-N -1 3 322.350 0.184 20 50 DCGDHM O=C(COc1cccc(-c2nnn[n-]2)c1)NNc1cnccn1 ZINC000737925670 945155657 /nfs/dbraw/zinc/15/56/57/945155657.db2.gz XQGHWVNNGXANGP-UHFFFAOYSA-N -1 3 312.293 0.179 20 50 DCGDHM O=C(COc1cccc(-c2nn[n-]n2)c1)NNc1cnccn1 ZINC000737925670 945155661 /nfs/dbraw/zinc/15/56/61/945155661.db2.gz XQGHWVNNGXANGP-UHFFFAOYSA-N -1 3 312.293 0.179 20 50 DCGDHM CC(C)(C)NC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000819922747 945311371 /nfs/dbraw/zinc/31/13/71/945311371.db2.gz OGZVRASPPWYCLO-UHFFFAOYSA-N -1 3 303.326 0.609 20 50 DCGDHM CC(C)(C)NC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000819922747 945311386 /nfs/dbraw/zinc/31/13/86/945311386.db2.gz OGZVRASPPWYCLO-UHFFFAOYSA-N -1 3 303.326 0.609 20 50 DCGDHM C=CC[C@H](C)NC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000735410072 944647114 /nfs/dbraw/zinc/64/71/14/944647114.db2.gz STBQUDUCUKWCBO-VIFPVBQESA-N -1 3 315.337 0.775 20 50 DCGDHM C=CC[C@H](C)NC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000735410072 944647119 /nfs/dbraw/zinc/64/71/19/944647119.db2.gz STBQUDUCUKWCBO-VIFPVBQESA-N -1 3 315.337 0.775 20 50 DCGDHM CCCC=CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736437413 944821055 /nfs/dbraw/zinc/82/10/55/944821055.db2.gz FFLHKEROGWFHLG-XBXARRHUSA-N -1 3 300.322 0.984 20 50 DCGDHM CCCC=CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736437413 944821066 /nfs/dbraw/zinc/82/10/66/944821066.db2.gz FFLHKEROGWFHLG-XBXARRHUSA-N -1 3 300.322 0.984 20 50 DCGDHM CCCCOCC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000736461195 944828914 /nfs/dbraw/zinc/82/89/14/944828914.db2.gz VDRKJSNZAOKHHA-UHFFFAOYSA-N -1 3 318.337 0.444 20 50 DCGDHM CCCCOCC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000736461195 944828919 /nfs/dbraw/zinc/82/89/19/944828919.db2.gz VDRKJSNZAOKHHA-UHFFFAOYSA-N -1 3 318.337 0.444 20 50 DCGDHM CSCCNC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000737180537 944976565 /nfs/dbraw/zinc/97/65/65/944976565.db2.gz BZPDPJFYEYFEET-UHFFFAOYSA-N -1 3 321.366 0.174 20 50 DCGDHM CSCCNC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000737180537 944976569 /nfs/dbraw/zinc/97/65/69/944976569.db2.gz BZPDPJFYEYFEET-UHFFFAOYSA-N -1 3 321.366 0.174 20 50 DCGDHM Cc1c[nH]cc1C(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000737217939 945013247 /nfs/dbraw/zinc/01/32/47/945013247.db2.gz HSLBLPZLDXMVJX-UHFFFAOYSA-N -1 3 311.305 0.578 20 50 DCGDHM Cc1c[nH]cc1C(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000737217939 945013255 /nfs/dbraw/zinc/01/32/55/945013255.db2.gz HSLBLPZLDXMVJX-UHFFFAOYSA-N -1 3 311.305 0.578 20 50 DCGDHM C[C@]1(C(=O)NNC(=O)c2ccc(-c3nnn[n-]3)cc2)CCCO1 ZINC000820578131 945490227 /nfs/dbraw/zinc/49/02/27/945490227.db2.gz XMHFDPGVQXXJJE-CQSZACIVSA-N -1 3 316.321 0.197 20 50 DCGDHM C[C@]1(C(=O)NNC(=O)c2ccc(-c3nn[n-]n3)cc2)CCCO1 ZINC000820578131 945490230 /nfs/dbraw/zinc/49/02/30/945490230.db2.gz XMHFDPGVQXXJJE-CQSZACIVSA-N -1 3 316.321 0.197 20 50 DCGDHM CC=C(C)C(=O)NNC(=O)COc1ccc(-c2nn[n-]n2)cc1 ZINC000820826598 945563225 /nfs/dbraw/zinc/56/32/25/945563225.db2.gz OCZQHEABSGXKCV-OQFOIZHKSA-N -1 3 316.321 0.359 20 50 DCGDHM COCCNC(=O)C(C#N)=Cc1ccc(-c2nnn[n-]2)s1 ZINC000821691147 945818965 /nfs/dbraw/zinc/81/89/65/945818965.db2.gz KPSPOJLDJGWXBO-SOFGYWHQSA-N -1 3 304.335 0.598 20 50 DCGDHM Cn1cc(-c2nnn[n-]2)cc1C(=O)NNC(=O)CC1CCCC1 ZINC000822645580 946142643 /nfs/dbraw/zinc/14/26/43/946142643.db2.gz FSHVNJNLVOQGDH-UHFFFAOYSA-N -1 3 317.353 0.547 20 50 DCGDHM Cn1cc(-c2nn[n-]n2)cc1C(=O)NNC(=O)CC1CCCC1 ZINC000822645580 946142651 /nfs/dbraw/zinc/14/26/51/946142651.db2.gz FSHVNJNLVOQGDH-UHFFFAOYSA-N -1 3 317.353 0.547 20 50 DCGDHM O=C(NNC(=O)[C@H]1CCCS1)c1ccc(-c2nnn[n-]2)cc1 ZINC000823273585 946386193 /nfs/dbraw/zinc/38/61/93/946386193.db2.gz RGCLNFTUPZTRAA-SNVBAGLBSA-N -1 3 318.362 0.523 20 50 DCGDHM O=C(NNC(=O)[C@H]1CCCS1)c1ccc(-c2nn[n-]n2)cc1 ZINC000823273585 946386205 /nfs/dbraw/zinc/38/62/05/946386205.db2.gz RGCLNFTUPZTRAA-SNVBAGLBSA-N -1 3 318.362 0.523 20 50 DCGDHM C#CCN1CCC(C(=O)NN=c2[nH]cccc2C(=O)[O-])CC1 ZINC001588432274 958277141 /nfs/dbraw/zinc/27/71/41/958277141.db2.gz IGQDNDMEXOTCNR-UHFFFAOYSA-N -1 3 302.334 0.568 20 50 DCGDHM C[C@H]1C[N@H+](CC(=O)N[N-]C(=O)c2cccs2)C[C@H]1C(=O)[O-] ZINC000251727213 961257142 /nfs/dbraw/zinc/25/71/42/961257142.db2.gz KEKJFPLZHFPCPX-DTWKUNHWSA-N -1 3 311.363 0.162 20 50 DCGDHM C[C@H]1C[N@@H+](CC(=O)N[N-]C(=O)c2cccs2)C[C@H]1C(=O)[O-] ZINC000251727213 961257149 /nfs/dbraw/zinc/25/71/49/961257149.db2.gz KEKJFPLZHFPCPX-DTWKUNHWSA-N -1 3 311.363 0.162 20 50 DCGDHM CC(C)CC(=O)NNC(=O)[C@@H](C)N(CCC(=O)[O-])C(C)C ZINC000736401701 978329975 /nfs/dbraw/zinc/32/99/75/978329975.db2.gz KTTHHNMLXPENKG-LLVKDONJSA-N -1 3 301.387 0.754 20 50 DCGDHM CCC(=O)N[C@@H](C)C(=O)NNc1ccc(-c2nn[n-]n2)cc1 ZINC000825035122 607345315 /nfs/dbraw/zinc/34/53/15/607345315.db2.gz VQWVHLQWOLFITQ-QMMMGPOBSA-N -1 3 303.326 0.225 20 50 DCGDHM CC(C)[C@@H](O)CC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000824207285 607557623 /nfs/dbraw/zinc/55/76/23/607557623.db2.gz SQGUEWCZGUXNGP-NSHDSACASA-N -1 3 318.337 0.035 20 50 DCGDHM CC(C)[C@@H](O)CC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000824207285 607557624 /nfs/dbraw/zinc/55/76/24/607557624.db2.gz SQGUEWCZGUXNGP-NSHDSACASA-N -1 3 318.337 0.035 20 50 DCGDHM CN(CC(=O)NNc1cccc(-c2nnn[n-]2)c1)C(=O)C1CC1 ZINC000825891991 607713286 /nfs/dbraw/zinc/71/32/86/607713286.db2.gz AMJOKUZETPLRCL-UHFFFAOYSA-N -1 3 315.337 0.178 20 50 DCGDHM CN(CC(=O)NNc1cccc(-c2nn[n-]n2)c1)C(=O)C1CC1 ZINC000825891991 607713288 /nfs/dbraw/zinc/71/32/88/607713288.db2.gz AMJOKUZETPLRCL-UHFFFAOYSA-N -1 3 315.337 0.178 20 50 DCGDHM CC1(C)C[C@H]1C(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000824796042 607724608 /nfs/dbraw/zinc/72/46/08/607724608.db2.gz LWNNVYBKWKIXBV-JTQLQIEISA-N -1 3 300.322 0.674 20 50 DCGDHM CC1(C)C[C@H]1C(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000824796042 607724610 /nfs/dbraw/zinc/72/46/10/607724610.db2.gz LWNNVYBKWKIXBV-JTQLQIEISA-N -1 3 300.322 0.674 20 50 DCGDHM CCNC(=O)CCC(=O)NNc1cccc(-c2nnn[n-]2)c1 ZINC000825471645 607733122 /nfs/dbraw/zinc/73/31/22/607733122.db2.gz ZSVYNVJKHGNBRN-UHFFFAOYSA-N -1 3 303.326 0.226 20 50 DCGDHM CCNC(=O)CCC(=O)NNc1cccc(-c2nn[n-]n2)c1 ZINC000825471645 607733124 /nfs/dbraw/zinc/73/31/24/607733124.db2.gz ZSVYNVJKHGNBRN-UHFFFAOYSA-N -1 3 303.326 0.226 20 50 DCGDHM CCNC(=O)N(C)N=Cc1ccc(OC)c(-c2nnn[n-]2)c1 ZINC000825470684 608752722 /nfs/dbraw/zinc/75/27/22/608752722.db2.gz IAQMEVSNRZVZEX-UHFFFAOYSA-N -1 3 303.326 0.871 20 50 DCGDHM CCNC(=O)N(C)N=Cc1ccc(OC)c(-c2nn[n-]n2)c1 ZINC000825470684 608752725 /nfs/dbraw/zinc/75/27/25/608752725.db2.gz IAQMEVSNRZVZEX-UHFFFAOYSA-N -1 3 303.326 0.871 20 50 DCGDHM CN(NC(=O)CSCc1ccc(-c2nnn[n-]2)cc1)C(N)=O ZINC000826004220 608863392 /nfs/dbraw/zinc/86/33/92/608863392.db2.gz OIAKNEKJQREEGH-UHFFFAOYSA-N -1 3 321.366 0.142 20 50 DCGDHM CN(NC(=O)CSCc1ccc(-c2nn[n-]n2)cc1)C(N)=O ZINC000826004220 608863394 /nfs/dbraw/zinc/86/33/94/608863394.db2.gz OIAKNEKJQREEGH-UHFFFAOYSA-N -1 3 321.366 0.142 20 50 DCGDHM CC(C)C(=O)NNC(=O)c1ccc(Cl)c(-c2nnn[n-]2)c1 ZINC000824185327 609295800 /nfs/dbraw/zinc/29/58/00/609295800.db2.gz WAACJUUHQSTDTE-UHFFFAOYSA-N -1 3 308.729 0.937 20 50 DCGDHM CC(C)C(=O)NNC(=O)c1ccc(Cl)c(-c2nn[n-]n2)c1 ZINC000824185327 609295802 /nfs/dbraw/zinc/29/58/02/609295802.db2.gz WAACJUUHQSTDTE-UHFFFAOYSA-N -1 3 308.729 0.937 20 50 DCGDHM N#CCCCNC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826381628 609606817 /nfs/dbraw/zinc/60/68/17/609606817.db2.gz SKILBBGEROGDLS-UHFFFAOYSA-N -1 3 314.309 0.114 20 50 DCGDHM N#CCCCNC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826381628 609606818 /nfs/dbraw/zinc/60/68/18/609606818.db2.gz SKILBBGEROGDLS-UHFFFAOYSA-N -1 3 314.309 0.114 20 50 DCGDHM Cc1ncccc1C(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000737501835 945085202 /nfs/dbraw/zinc/08/52/02/945085202.db2.gz KZSAUONWBDAUHK-UHFFFAOYSA-N -1 3 323.316 0.645 20 50 DCGDHM Cc1ncccc1C(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000737501835 945085209 /nfs/dbraw/zinc/08/52/09/945085209.db2.gz KZSAUONWBDAUHK-UHFFFAOYSA-N -1 3 323.316 0.645 20 50 DCGDHM CC(C)(C)C(=O)NNC(=O)Cc1cccc(-c2nnn[n-]2)c1 ZINC000819899370 945311060 /nfs/dbraw/zinc/31/10/60/945311060.db2.gz 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944802647 /nfs/dbraw/zinc/80/26/47/944802647.db2.gz OIEPLSQMEZLJTH-QMMMGPOBSA-N -1 3 303.326 0.609 20 50 DCGDHM CC[C@H](C)NC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736326580 944802655 /nfs/dbraw/zinc/80/26/55/944802655.db2.gz OIEPLSQMEZLJTH-QMMMGPOBSA-N -1 3 303.326 0.609 20 50 DCGDHM CCC=C(C)C(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736409171 944815571 /nfs/dbraw/zinc/81/55/71/944815571.db2.gz GZZBNTLBGZFFEK-WEVVVXLNSA-N -1 3 300.322 0.984 20 50 DCGDHM CCC=C(C)C(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736409171 944815574 /nfs/dbraw/zinc/81/55/74/944815574.db2.gz GZZBNTLBGZFFEK-WEVVVXLNSA-N -1 3 300.322 0.984 20 50 DCGDHM CCO[C@H](C)C(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736612591 944856992 /nfs/dbraw/zinc/85/69/92/944856992.db2.gz AHFBDANGDVPHSX-MRVPVSSYSA-N -1 3 304.310 0.053 20 50 DCGDHM CCO[C@H](C)C(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736612591 944857000 /nfs/dbraw/zinc/85/70/00/944857000.db2.gz AHFBDANGDVPHSX-MRVPVSSYSA-N -1 3 304.310 0.053 20 50 DCGDHM 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983695309 /nfs/dbraw/zinc/69/53/09/983695309.db2.gz PYLBXJKJRGEUFM-RKDXNWHRSA-N -1 3 306.156 0.743 20 50 DCGDHM CC(=O)N[C@H](C(=O)NNc1ccc(-c2nn[n-]n2)cc1)C(C)C ZINC000823989134 607341331 /nfs/dbraw/zinc/34/13/31/607341331.db2.gz NJUKPQYKUSBFEM-LBPRGKRZSA-N -1 3 317.353 0.471 20 50 DCGDHM O=C(CCN1CCOC1=O)NNc1ccc(-c2nn[n-]n2)cc1 ZINC000826407385 607351910 /nfs/dbraw/zinc/35/19/10/607351910.db2.gz LLMKRAODTUOZDY-UHFFFAOYSA-N -1 3 317.309 0.152 20 50 DCGDHM CC[C@@H](C)OCC(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000825074969 607713064 /nfs/dbraw/zinc/71/30/64/607713064.db2.gz LTZGUXIPYQPNBE-SECBINFHSA-N -1 3 318.337 0.443 20 50 DCGDHM CC[C@@H](C)OCC(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000825074969 607713066 /nfs/dbraw/zinc/71/30/66/607713066.db2.gz LTZGUXIPYQPNBE-SECBINFHSA-N -1 3 318.337 0.443 20 50 DCGDHM CC[C@@H](C)OCC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000825074387 607725000 /nfs/dbraw/zinc/72/50/00/607725000.db2.gz HQGMSPLTOPSBFF-SECBINFHSA-N -1 3 318.337 0.443 20 50 DCGDHM CC[C@@H](C)OCC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000825074387 607725001 /nfs/dbraw/zinc/72/50/01/607725001.db2.gz HQGMSPLTOPSBFF-SECBINFHSA-N -1 3 318.337 0.443 20 50 DCGDHM Cc1c(C=NNC(=O)c2cccc(-c3nnn[n-]3)c2)cnn1C ZINC000826236059 607888552 /nfs/dbraw/zinc/88/85/52/607888552.db2.gz XRPRWGSBZNFRHA-UHFFFAOYSA-N -1 3 310.321 0.673 20 50 DCGDHM Cc1c(C=NNC(=O)c2cccc(-c3nn[n-]n3)c2)cnn1C ZINC000826236059 607888553 /nfs/dbraw/zinc/88/85/53/607888553.db2.gz XRPRWGSBZNFRHA-UHFFFAOYSA-N -1 3 310.321 0.673 20 50 DCGDHM O=C(NNc1ccccc1)C(=O)Nc1ccc(-c2nnn[n-]2)cc1 ZINC000826449180 608551677 /nfs/dbraw/zinc/55/16/77/608551677.db2.gz FSBQRORQBRLSAN-UHFFFAOYSA-N -1 3 323.316 0.949 20 50 DCGDHM O=C(NNc1ccccc1)C(=O)Nc1ccc(-c2nn[n-]n2)cc1 ZINC000826449180 608551678 /nfs/dbraw/zinc/55/16/78/608551678.db2.gz FSBQRORQBRLSAN-UHFFFAOYSA-N -1 3 323.316 0.949 20 50 DCGDHM CC(=O)NNC(=S)Nc1ccc(-c2nnn[n-]2)c(Cl)c1 ZINC000735482222 944667155 /nfs/dbraw/zinc/66/71/55/944667155.db2.gz OMBDAPSEDBDTPS-UHFFFAOYSA-N -1 3 311.758 0.858 20 50 DCGDHM CC(=O)NNC(=S)Nc1ccc(-c2nn[n-]n2)c(Cl)c1 ZINC000735482222 944667163 /nfs/dbraw/zinc/66/71/63/944667163.db2.gz OMBDAPSEDBDTPS-UHFFFAOYSA-N -1 3 311.758 0.858 20 50 DCGDHM CCC(=O)NNC(=O)[C@H](C)Sc1ccc(-c2nnn[n-]2)cc1 ZINC000736303271 944794879 /nfs/dbraw/zinc/79/48/79/944794879.db2.gz KZHKBCPSZAUUOW-QMMMGPOBSA-N -1 3 320.378 0.905 20 50 DCGDHM CCC(=O)NNC(=O)[C@H](C)Sc1ccc(-c2nn[n-]n2)cc1 ZINC000736303271 944794885 /nfs/dbraw/zinc/79/48/85/944794885.db2.gz KZHKBCPSZAUUOW-QMMMGPOBSA-N -1 3 320.378 0.905 20 50 DCGDHM CCOCCCC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736609511 944854365 /nfs/dbraw/zinc/85/43/65/944854365.db2.gz BNRLTHYXOZXWBB-UHFFFAOYSA-N -1 3 318.337 0.444 20 50 DCGDHM CCOCCCC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736609511 944854373 /nfs/dbraw/zinc/85/43/73/944854373.db2.gz BNRLTHYXOZXWBB-UHFFFAOYSA-N -1 3 318.337 0.444 20 50 DCGDHM COc1ccc(C=NNC(=O)c2cnccn2)cc1-c1nnn[n-]1 ZINC000737080694 944950931 /nfs/dbraw/zinc/95/09/31/944950931.db2.gz GKMFKMBZRBRAKR-UHFFFAOYSA-N -1 3 324.304 0.429 20 50 DCGDHM COc1ccc(C=NNC(=O)c2cnccn2)cc1-c1nn[n-]n1 ZINC000737080694 944950940 /nfs/dbraw/zinc/95/09/40/944950940.db2.gz GKMFKMBZRBRAKR-UHFFFAOYSA-N -1 3 324.304 0.429 20 50 DCGDHM CSC[C@H](C)C(=O)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000737180436 944976712 /nfs/dbraw/zinc/97/67/12/944976712.db2.gz QPLBBKNTPGVHMU-QMMMGPOBSA-N -1 3 320.378 0.627 20 50 DCGDHM CSC[C@H](C)C(=O)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000737180436 944976715 /nfs/dbraw/zinc/97/67/15/944976715.db2.gz QPLBBKNTPGVHMU-QMMMGPOBSA-N -1 3 320.378 0.627 20 50 DCGDHM CCC(=O)NNC(=O)[C@@H](C)Sc1cccc(-c2nnn[n-]2)c1 ZINC000820836922 945565918 /nfs/dbraw/zinc/56/59/18/945565918.db2.gz DVDICCHRLACXTE-MRVPVSSYSA-N -1 3 320.378 0.905 20 50 DCGDHM CCC(=O)NNC(=O)[C@@H](C)Sc1cccc(-c2nn[n-]n2)c1 ZINC000820836922 945565923 /nfs/dbraw/zinc/56/59/23/945565923.db2.gz DVDICCHRLACXTE-MRVPVSSYSA-N -1 3 320.378 0.905 20 50 DCGDHM COC[C@@H](C)NC(=O)C(C#N)=Cc1ccc(-c2nnn[n-]2)s1 ZINC000821681560 945801262 /nfs/dbraw/zinc/80/12/62/945801262.db2.gz NONXRJRXDCNCLK-CBVZUMJXSA-N -1 3 318.362 0.986 20 50 DCGDHM Nc1ncccc1C=NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000822907672 946215223 /nfs/dbraw/zinc/21/52/23/946215223.db2.gz YHDUNAUTIQWJLI-UHFFFAOYSA-N -1 3 308.305 0.608 20 50 DCGDHM Nc1ncccc1C=NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000822907672 946215236 /nfs/dbraw/zinc/21/52/36/946215236.db2.gz YHDUNAUTIQWJLI-UHFFFAOYSA-N -1 3 308.305 0.608 20 50 DCGDHM O=C(CC1CCC1)NNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000822940676 946222247 /nfs/dbraw/zinc/22/22/47/946222247.db2.gz AAGABROJOKBXSG-UHFFFAOYSA-N -1 3 300.322 0.818 20 50 DCGDHM O=C(CC1CCC1)NNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000822940676 946222261 /nfs/dbraw/zinc/22/22/61/946222261.db2.gz AAGABROJOKBXSG-UHFFFAOYSA-N -1 3 300.322 0.818 20 50 DCGDHM CCOC(=O)C1(C(=O)NNc2ccc(-c3nn[n-]n3)cc2)CC1 ZINC000825492017 607343106 /nfs/dbraw/zinc/34/31/06/607343106.db2.gz CKGWKTLVBUCTNE-UHFFFAOYSA-N -1 3 316.321 0.653 20 50 DCGDHM Cc1cc(-c2nnn[n-]2)ccc1C(=O)NNC(=O)NC1CC1 ZINC000826249769 607672233 /nfs/dbraw/zinc/67/22/33/607672233.db2.gz UAGJBGCKKMZAOW-UHFFFAOYSA-N -1 3 301.310 0.282 20 50 DCGDHM Cc1cc(-c2nn[n-]n2)ccc1C(=O)NNC(=O)NC1CC1 ZINC000826249769 607672234 /nfs/dbraw/zinc/67/22/34/607672234.db2.gz UAGJBGCKKMZAOW-UHFFFAOYSA-N -1 3 301.310 0.282 20 50 DCGDHM O=C(NNc1cccc(-c2nnn[n-]2)c1)c1cn2cccnc2n1 ZINC000826449574 607730579 /nfs/dbraw/zinc/73/05/79/607730579.db2.gz ZIRYNHFFGARNFQ-UHFFFAOYSA-N -1 3 321.304 0.666 20 50 DCGDHM O=C(NNc1cccc(-c2nn[n-]n2)c1)c1cn2cccnc2n1 ZINC000826449574 607730580 /nfs/dbraw/zinc/73/05/80/607730580.db2.gz ZIRYNHFFGARNFQ-UHFFFAOYSA-N -1 3 321.304 0.666 20 50 DCGDHM COCCCNC(=O)C(C#N)=Cc1ccccc1-c1nnn[n-]1 ZINC000826156099 607883369 /nfs/dbraw/zinc/88/33/69/607883369.db2.gz PKOACIPPGTWNKA-XFXZXTDPSA-N -1 3 312.333 0.926 20 50 DCGDHM COCCCNC(=O)C(C#N)=Cc1ccccc1-c1nn[n-]n1 ZINC000826156099 607883370 /nfs/dbraw/zinc/88/33/70/607883370.db2.gz PKOACIPPGTWNKA-XFXZXTDPSA-N -1 3 312.333 0.926 20 50 DCGDHM C[C@H]1OCC[C@@H]1NC(=O)NNc1cccc(-c2nnn[n-]2)c1 ZINC000825020904 608172292 /nfs/dbraw/zinc/17/22/92/608172292.db2.gz NFZMXFCGSLEPCG-KCJUWKMLSA-N -1 3 303.326 0.670 20 50 DCGDHM C[C@H]1OCC[C@@H]1NC(=O)NNc1cccc(-c2nn[n-]n2)c1 ZINC000825020904 608172294 /nfs/dbraw/zinc/17/22/94/608172294.db2.gz NFZMXFCGSLEPCG-KCJUWKMLSA-N -1 3 303.326 0.670 20 50 DCGDHM O=S(=O)(CBr)Oc1cccc(-c2nnn[n-]2)c1 ZINC000826484879 608806528 /nfs/dbraw/zinc/80/65/28/608806528.db2.gz SHIHKPKVHFUWLO-UHFFFAOYSA-N -1 3 319.140 0.928 20 50 DCGDHM O=S(=O)(CBr)Oc1cccc(-c2nn[n-]n2)c1 ZINC000826484879 608806531 /nfs/dbraw/zinc/80/65/31/608806531.db2.gz SHIHKPKVHFUWLO-UHFFFAOYSA-N -1 3 319.140 0.928 20 50 DCGDHM O=C(NNc1ccc(-c2nn[n-]n2)cc1)[C@@H]1[C@H]2CCCO[C@H]21 ZINC000826446696 609165405 /nfs/dbraw/zinc/16/54/05/609165405.db2.gz VFTSXUYKCQXNNK-IJLUTSLNSA-N -1 3 300.322 0.735 20 50 DCGDHM O=C(CCc1ccc(-c2nnn[n-]2)cc1)NNC(=O)C1CCC1 ZINC000737853060 945138470 /nfs/dbraw/zinc/13/84/70/945138470.db2.gz JTKPZCLEPBKGQL-UHFFFAOYSA-N -1 3 314.349 0.747 20 50 DCGDHM O=C(CCc1ccc(-c2nn[n-]n2)cc1)NNC(=O)C1CCC1 ZINC000737853060 945138477 /nfs/dbraw/zinc/13/84/77/945138477.db2.gz JTKPZCLEPBKGQL-UHFFFAOYSA-N -1 3 314.349 0.747 20 50 DCGDHM O=C(NN=Cc1ccc(CO)o1)c1ccc(-c2nnn[n-]2)cc1 ZINC000738128445 945194595 /nfs/dbraw/zinc/19/45/95/945194595.db2.gz CAYDNMKBTHJVQV-UHFFFAOYSA-N -1 3 312.289 0.716 20 50 DCGDHM O=C(NN=Cc1ccc(CO)o1)c1ccc(-c2nn[n-]n2)cc1 ZINC000738128445 945194598 /nfs/dbraw/zinc/19/45/98/945194598.db2.gz CAYDNMKBTHJVQV-UHFFFAOYSA-N -1 3 312.289 0.716 20 50 DCGDHM CC(=CC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1)C1CC1 ZINC000735448032 944655621 /nfs/dbraw/zinc/65/56/21/944655621.db2.gz HKNWATGLBZLWOG-CLFYSBASSA-N -1 3 312.333 0.984 20 50 DCGDHM CC(=CC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1)C1CC1 ZINC000735448032 944655629 /nfs/dbraw/zinc/65/56/29/944655629.db2.gz HKNWATGLBZLWOG-CLFYSBASSA-N -1 3 312.333 0.984 20 50 DCGDHM C[C@H]1C[C@H]1NC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736234580 944770845 /nfs/dbraw/zinc/77/08/45/944770845.db2.gz BFODAPSFPGNYKO-OIBJUYFYSA-N -1 3 301.310 0.219 20 50 DCGDHM C[C@H]1C[C@H]1NC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736234580 944770848 /nfs/dbraw/zinc/77/08/48/944770848.db2.gz BFODAPSFPGNYKO-OIBJUYFYSA-N -1 3 301.310 0.219 20 50 DCGDHM C[C@@H]1C[C@H]1CNC(=O)NNC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000736235252 944771036 /nfs/dbraw/zinc/77/10/36/944771036.db2.gz FFMKSXQVPFVXOI-KCJUWKMLSA-N -1 3 315.337 0.467 20 50 DCGDHM C[C@@H]1C[C@H]1CNC(=O)NNC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000736235252 944771046 /nfs/dbraw/zinc/77/10/46/944771046.db2.gz FFMKSXQVPFVXOI-KCJUWKMLSA-N -1 3 315.337 0.467 20 50 DCGDHM CCC(COC)=NNC(=O)COc1ccccc1-c1nnn[n-]1 ZINC000736350998 944807645 /nfs/dbraw/zinc/80/76/45/944807645.db2.gz DMAXWTGPESFZLO-UHFFFAOYSA-N -1 3 318.337 0.774 20 50 DCGDHM CCC(COC)=NNC(=O)COc1ccccc1-c1nn[n-]n1 ZINC000736350998 944807648 /nfs/dbraw/zinc/80/76/48/944807648.db2.gz DMAXWTGPESFZLO-UHFFFAOYSA-N -1 3 318.337 0.774 20 50 DCGDHM CC1CC(NC(=O)NNC(=O)c2cccc(-c3nnn[n-]3)c2)C1 ZINC000820659706 945514890 /nfs/dbraw/zinc/51/48/90/945514890.db2.gz ZWXMWPFZCYWDSF-UHFFFAOYSA-N -1 3 315.337 0.609 20 50 DCGDHM CC1CC(NC(=O)NNC(=O)c2cccc(-c3nn[n-]n3)c2)C1 ZINC000820659706 945514896 /nfs/dbraw/zinc/51/48/96/945514896.db2.gz ZWXMWPFZCYWDSF-UHFFFAOYSA-N -1 3 315.337 0.609 20 50 DCGDHM COC[C@@H](C)NC(=O)C(C#N)=Cc1ccc(-c2nnn[n-]2)s1 ZINC000821681561 945800809 /nfs/dbraw/zinc/80/08/09/945800809.db2.gz NONXRJRXDCNCLK-CPJBWDMUSA-N -1 3 318.362 0.986 20 50 DCGDHM COCCNC(=O)C(C#N)=Cc1cc(-c2nnn[n-]2)cs1 ZINC000821690992 945819015 /nfs/dbraw/zinc/81/90/15/945819015.db2.gz DLPIJYKETLUBGV-YWEYNIOJSA-N -1 3 304.335 0.598 20 50 DCGDHM COCCNC(=O)C(C#N)=Cc1cc(-c2nn[n-]n2)cs1 ZINC000821690992 945819023 /nfs/dbraw/zinc/81/90/23/945819023.db2.gz DLPIJYKETLUBGV-YWEYNIOJSA-N -1 3 304.335 0.598 20 50 DCGDHM CC#CCCNC(=O)C(C#N)=Cc1cc(-c2nnn[n-]2)n(C)c1C ZINC000823937295 946520717 /nfs/dbraw/zinc/52/07/17/946520717.db2.gz QHIQCFDDUZXYQF-MDWZMJQESA-N 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