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(NN=C1CC[N@@H+]2CCC[C@@H]12)c1cccc(-c2nn[nH]n2)c1 ZINC000826444801 608229321 /nfs/dbraw/zinc/22/93/21/608229321.db2.gz UWPWCUKUUIDCRP-ZDUSSCGKSA-N 1 0 311.349 0.821 20 50 DCGDRO O=C(CN1CC[C@H]2[C@H](CCC[N@@H+]2C2CC2)C1)NNC(=O)C1CC1 ZINC000134868855 667554498 /nfs/dbraw/zinc/55/44/98/667554498.db2.gz OSQWXOFGLGSVFD-HIFRSBDPSA-N 1 0 320.437 0.493 20 50 DCGDRO CC(C)[C@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[NH+](C)C ZINC000824184769 607730683 /nfs/dbraw/zinc/73/06/83/607730683.db2.gz LHGJDOJEVPEDAB-GFCCVEGCSA-N 1 0 303.370 0.896 20 50 DCGDRO O=C(COc1ccc(-c2nn[nH]n2)cc1)NNc1cc[nH+]cc1 ZINC000826417327 609173063 /nfs/dbraw/zinc/17/30/63/609173063.db2.gz MZGMWDGYOYHHDR-UHFFFAOYSA-N 1 0 311.305 0.206 20 50 DCGDRO O=C(NNc1cc[nH+]cc1)Nc1ccc(F)cc1-c1nn[nH]n1 ZINC000826449131 609264682 /nfs/dbraw/zinc/26/46/82/609264682.db2.gz CQRHPBMCCNPZQV-UHFFFAOYSA-N 1 0 314.284 0.971 20 50 DCGDRO CC1(C)CC(NNC(=O)C[N+](C)(C)C)=C2C=CC(=O)C=C2O1 ZINC001117739984 717196826 /nfs/dbraw/zinc/19/68/26/717196826.db2.gz WIXYIJFRQOVQQA-UHFFFAOYSA-O 1 0 306.386 0.789 20 50 DCGDRO CC[NH+](CC)CCC(=O)NN=Cc1ccc(-c2nn[nH]n2)o1 ZINC000821189780 945650803 /nfs/dbraw/zinc/65/08/03/945650803.db2.gz SWTMRUASIKXENB-UHFFFAOYSA-N 1 0 305.342 0.642 20 50 DCGDRO O=C(CCl)Nc1cccnc1N1CCN2CC[NH2+]C[C@H]2C1 ZINC001164402319 718838612 /nfs/dbraw/zinc/83/86/12/718838612.db2.gz GAADXBISCBRLIG-NSHDSACASA-N 1 0 309.801 0.353 20 50 DCGDRO C[N@@H+]1CCO[C@@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@H]21 ZINC001164668096 719471738 /nfs/dbraw/zinc/47/17/38/719471738.db2.gz NWPPIQZFNYPQAY-VXGBXAGGSA-N 1 0 310.785 0.778 20 50 DCGDRO C[N@@H+]1CCO[C@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@@H]21 ZINC001164668095 719471237 /nfs/dbraw/zinc/47/12/37/719471237.db2.gz NWPPIQZFNYPQAY-RYUDHWBXSA-N 1 0 310.785 0.778 20 50 DCGDRO O=C(C=Cc1ccccc1-c1nn[nH]n1)NNc1cc[nH+]cc1 ZINC000826402110 609263156 /nfs/dbraw/zinc/26/31/56/609263156.db2.gz NBTYQPQHJHDPCQ-AATRIKPKSA-N 1 0 307.317 0.840 20 50 DCGDRO O=C(NN=C1CC[N@@H+]2CCC[C@H]12)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444876 608229347 /nfs/dbraw/zinc/22/93/47/608229347.db2.gz YCNLDNNGIBKEAL-CYBMUJFWSA-N 1 0 311.349 0.821 20 50 DCGDRO C[N@H+](CCNC(=O)NNc1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000736801481 944893395 /nfs/dbraw/zinc/89/33/95/944893395.db2.gz WKQVFZVCZDUUDX-UHFFFAOYSA-N 1 0 316.369 0.587 20 50 DCGDRO C[NH+](C)C1(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)CCC1 ZINC000825851952 607354000 /nfs/dbraw/zinc/35/40/00/607354000.db2.gz ZAPTYIPETUNPRD-UHFFFAOYSA-N 1 0 301.354 0.794 20 50 DCGDRO C[N@@H+]1CCO[C@H]2CN(c3ncccc3NC(=O)CCl)C[C@H]21 ZINC001164668238 719430714 /nfs/dbraw/zinc/43/07/14/719430714.db2.gz IXFAABCDFSAQJN-NEPJUHHUSA-N 1 0 310.785 0.778 20 50 DCGDRO C[N@@H+]1CCO[C@@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@@H]21 ZINC001164668093 719470574 /nfs/dbraw/zinc/47/05/74/719470574.db2.gz NWPPIQZFNYPQAY-NWDGAFQWSA-N 1 0 310.785 0.778 20 50 DCGDRO C[NH+]1CCC(C(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000826022992 607722375 /nfs/dbraw/zinc/72/23/75/607722375.db2.gz UYPBGSQZYJASLV-UHFFFAOYSA-N 1 0 301.354 0.652 20 50 DCGDRO O=C(COc1ccccc1-c1nn[nH]n1)NNc1cc[nH+]cc1 ZINC000826418928 609172711 /nfs/dbraw/zinc/17/27/11/609172711.db2.gz BUDYGTJMPGRDAE-UHFFFAOYSA-N 1 0 311.305 0.206 20 50 DCGDRO CC[N@H+](CC(=O)NNc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC000825395062 607570379 /nfs/dbraw/zinc/57/03/79/607570379.db2.gz KCWWNMKTGILHJL-UHFFFAOYSA-N 1 0 301.354 0.794 20 50 DCGDRO O=C(CNc1ccc(-c2nn[nH]n2)cc1)NNc1cc[nH+]cc1 ZINC000826412974 609172823 /nfs/dbraw/zinc/17/28/23/609172823.db2.gz LRTUFHILJPJQOB-UHFFFAOYSA-N 1 0 310.321 0.239 20 50 DCGDRO O=C(NNc1cc[nH+]c2ccccc12)c1c[nH]c(-c2nn[nH]n2)c1 ZINC000826449580 948314471 /nfs/dbraw/zinc/31/44/71/948314471.db2.gz ZOOWCSNKEFQZKH-UHFFFAOYSA-N 1 0 320.316 0.922 20 50 DCGDRO O=C(NN=C1CC[N@@H+]2CCC[C@H]12)c1cccc(-c2nn[nH]n2)c1 ZINC000826444800 608229520 /nfs/dbraw/zinc/22/95/20/608229520.db2.gz UWPWCUKUUIDCRP-CYBMUJFWSA-N 1 0 311.349 0.821 20 50 DCGDRO O=C(NN=C1CC[N@@H+]2CCC[C@@H]12)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444877 608229631 /nfs/dbraw/zinc/22/96/31/608229631.db2.gz YCNLDNNGIBKEAL-ZDUSSCGKSA-N 1 0 311.349 0.821 20 50 DCGDRO C[NH+](C)C1(C(=O)NNc2cccc(-c3nn[nH]n3)c2)CCC1 ZINC000825848510 607733200 /nfs/dbraw/zinc/73/32/00/607733200.db2.gz FGZHVLIBDBFVRY-UHFFFAOYSA-N 1 0 301.354 0.794 20 50 DCGDRO CC(C)[C@@H](C(=O)NNc1cccc(-c2nn[nH]n2)c1)[NH+](C)C ZINC000824184770 607714605 /nfs/dbraw/zinc/71/46/05/607714605.db2.gz LHGJDOJEVPEDAB-LBPRGKRZSA-N 1 0 303.370 0.896 20 50 DCGDRO CC(C)[C@@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000824185324 607341301 /nfs/dbraw/zinc/34/13/01/607341301.db2.gz VXXGEZWNOHPHKW-LBPRGKRZSA-N 1 0 303.370 0.896 20 50 DCGDRO C[NH+]1CCC(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826022590 607346805 /nfs/dbraw/zinc/34/68/05/607346805.db2.gz ORVSJDYAEVFPGG-UHFFFAOYSA-N 1 0 301.354 0.652 20 50 DCGDRO C[N@@H+]1CCO[C@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@H]21 ZINC001164668091 719471272 /nfs/dbraw/zinc/47/12/72/719471272.db2.gz NWPPIQZFNYPQAY-NEPJUHHUSA-N 1 0 310.785 0.778 20 50 DCGDRO CC(C)[C@H](C(=O)NNc1ccc(-c2nn[nH]n2)cc1)[NH+](C)C ZINC000824185323 607352112 /nfs/dbraw/zinc/35/21/12/607352112.db2.gz VXXGEZWNOHPHKW-GFCCVEGCSA-N 1 0 303.370 0.896 20 50 DCGDRO C[N@@H+]1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)C[C@H]21 ZINC001164668241 719431100 /nfs/dbraw/zinc/43/11/00/719431100.db2.gz IXFAABCDFSAQJN-VXGBXAGGSA-N 1 0 310.785 0.778 20 50 DCGDRO O=C(NNc1cc[nH+]c2ccccc12)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826449482 608150623 /nfs/dbraw/zinc/15/06/23/608150623.db2.gz VIATUIFBSQOCMZ-UHFFFAOYSA-N 1 0 320.316 0.922 20 50 DCGDRO O=C(CCl)Nc1ccc(N2CCN3CC[NH2+]C[C@@H]3C2)nc1 ZINC001164400131 718842351 /nfs/dbraw/zinc/84/23/51/718842351.db2.gz QNOAMURNEVOAID-GFCCVEGCSA-N 1 0 309.801 0.353 20 50 DCGDRO O=C(C=Cc1ccccc1-c1nn[nH]n1)NNc1cc[nH+]cc1 ZINC000826402111 609263507 /nfs/dbraw/zinc/26/35/07/609263507.db2.gz NBTYQPQHJHDPCQ-WAYWQWQTSA-N 1 0 307.317 0.840 20 50 DCGDRO C[N@@H+]1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)C[C@@H]21 ZINC001164668239 719431650 /nfs/dbraw/zinc/43/16/50/719431650.db2.gz IXFAABCDFSAQJN-NWDGAFQWSA-N 1 0 310.785 0.778 20 50 DCGDRO CC(C)CC(=O)NNC(=O)[C@H](C)N1CC[C@@H]2[C@H](CCC[N@@H+]2C)C1 ZINC000139838946 667844657 /nfs/dbraw/zinc/84/46/57/667844657.db2.gz SZKRVINHAGRKMD-RRFJBIMHSA-N 1 0 324.469 0.985 20 50 DCGDRO O=C(CCc1ccc(-c2nn[nH]n2)cc1)NNc1cc[nH+]cc1 ZINC000826408487 609172815 /nfs/dbraw/zinc/17/28/15/609172815.db2.gz IKZMAWAJJRKRJT-UHFFFAOYSA-N 1 0 309.333 0.760 20 50 DCGDRO CCC(=O)NNC(=O)[C@H](C)N1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1 ZINC000134936198 667558427 /nfs/dbraw/zinc/55/84/27/667558427.db2.gz YNXIFBQYXUQAJJ-GZBFAFLISA-N 1 0 322.453 0.881 20 50 DCGDRO O=C(NNc1cc[nH+]c2ccccc12)c1cc(-c2nn[nH]n2)c[nH]1 ZINC000823280543 606271493 /nfs/dbraw/zinc/27/14/93/606271493.db2.gz ALKCUFNHITYYLB-UHFFFAOYSA-N 1 0 320.316 0.922 20 50 DCGDRO O=C(CCl)Nc1cccnc1N1CCN2CC[NH2+]C[C@@H]2C1 ZINC001164402318 718838529 /nfs/dbraw/zinc/83/85/29/718838529.db2.gz GAADXBISCBRLIG-LLVKDONJSA-N 1 0 309.801 0.353 20 50 DCGDRO CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+](C)[C@@H](CO)C(C)(C)C ZINC000134416017 667539265 /nfs/dbraw/zinc/53/92/65/667539265.db2.gz IAOYEZCDRKZEIW-NEPJUHHUSA-N 1 0 301.431 0.907 20 50 DCGDRO O=C(CN1CC[C@H]2[C@@H](CCC[N@@H+]2C2CC2)C1)NNC(=O)C1CC1 ZINC000134868876 667554688 /nfs/dbraw/zinc/55/46/88/667554688.db2.gz OSQWXOFGLGSVFD-ZFWWWQNUSA-N 1 0 320.437 0.493 20 50 DCGDRO C[N@@H+]1CCO[C@H]2CN(c3ncccc3NC(=O)CCl)C[C@@H]21 ZINC001164668240 719431926 /nfs/dbraw/zinc/43/19/26/719431926.db2.gz IXFAABCDFSAQJN-RYUDHWBXSA-N 1 0 310.785 0.778 20 50 DCGDRO O=C(NNc1cc[nH+]cc1)Nc1ccc(F)c(-c2nn[nH]n2)c1 ZINC000826449318 609264400 /nfs/dbraw/zinc/26/44/00/609264400.db2.gz MHDFIJTWFLPDGK-UHFFFAOYSA-N 1 0 314.284 0.971 20 50 DCGDRO CCN(CC)C1=CC(=O)/C(=C/NNC(=O)C[N+](C)(C)C)C=C1 ZINC000916271143 717194469 /nfs/dbraw/zinc/19/44/69/717194469.db2.gz ZQDXGLPRORPNBU-UHFFFAOYSA-O 1 0 307.418 0.562 20 50 DCGDRO O=C(CCl)Nc1ccc(N2CCN3CC[NH2+]C[C@H]3C2)nc1 ZINC001164400132 718842297 /nfs/dbraw/zinc/84/22/97/718842297.db2.gz QNOAMURNEVOAID-LBPRGKRZSA-N 1 0 309.801 0.353 20 50 DCGDRO CC(C)(C)[NH+]1CCC(=NNC(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000139921205 668385841 /nfs/dbraw/zinc/38/58/41/668385841.db2.gz RAJWWHYXYZWBTQ-NSHDSACASA-N 1 0 315.439 0.788 20 50 DCGDRO O=C(NNc1cc[nH+]cc1)c1c(F)cc(-c2nn[nH]n2)cc1F ZINC000826449379 609172704 /nfs/dbraw/zinc/17/27/04/609172704.db2.gz PFCUGCZYNFQIRQ-UHFFFAOYSA-N 1 0 317.259 0.719 20 50 DCGDRO O=C(COc1cccc(-c2nn[nH]n2)c1)NNc1cc[nH+]cc1 ZINC000826418360 609172903 /nfs/dbraw/zinc/17/29/03/609172903.db2.gz CFKZZDMGRHYBGY-UHFFFAOYSA-N 1 0 311.305 0.206 20 50 DCGDRO CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+](C)[C@@H](CO)C(C)(C)C ZINC000134416034 667539290 /nfs/dbraw/zinc/53/92/90/667539290.db2.gz IAOYEZCDRKZEIW-RYUDHWBXSA-N 1 0 301.431 0.907 20 50 DCGDRO CC[N@H+](CC(=O)NNc1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000825395340 607570709 /nfs/dbraw/zinc/57/07/09/607570709.db2.gz NURYYHKDJBNQFA-UHFFFAOYSA-N 1 0 301.354 0.794 20 50 DCGDRO