smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)NCCNC(=O)CCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000735472841 944664816 /nfs/dbraw/zinc/66/48/16/944664816.db2.gz BBTYPWQJOOOSPF-UHFFFAOYSA-N 0 1 393.408 -0.546 20 50 GBGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)Cn2cnc3c2ncnc3N)o1 ZINC000735940453 944724778 /nfs/dbraw/zinc/72/47/78/944724778.db2.gz ZOEZUHGBERQWOJ-UHFFFAOYSA-N 0 1 384.364 -0.157 20 50 GBGDMN C[C@H](CN1CCN(C)CC1)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736002569 944731976 /nfs/dbraw/zinc/73/19/76/944731976.db2.gz QYWVALPSCCXKRU-GFCCVEGCSA-N 0 1 387.448 -0.553 20 50 GBGDMN C[C@@H](CN1CCN(C)CC1)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736002571 944732457 /nfs/dbraw/zinc/73/24/57/944732457.db2.gz QYWVALPSCCXKRU-LBPRGKRZSA-N 0 1 387.448 -0.553 20 50 GBGDMN CCn1c(=O)[nH]nc1SCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736713141 944875850 /nfs/dbraw/zinc/87/58/50/944875850.db2.gz FUJANNSUUCGBIH-UHFFFAOYSA-N 0 1 389.401 -0.263 20 50 GBGDMN CN(CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ncnc2[nH]cnc21 ZINC000736784544 944891390 /nfs/dbraw/zinc/89/13/90/944891390.db2.gz USRWMBPIEXBJRK-UHFFFAOYSA-N 0 1 393.371 -0.570 20 50 GBGDMN Cc1c(C=C(C#N)C(=O)NC[C@H]2CN(C)CCN2C)cc(-c2nn[nH]n2)n1C ZINC000737211538 944986792 /nfs/dbraw/zinc/98/67/92/944986792.db2.gz COZPSSSBCDBUNF-GSHXUFRSSA-N 0 1 383.460 -0.217 20 50 GBGDMN Cc1c(C=C(C#N)C(=O)NC[C@@H]2CN(C)CCN2C)cc(-c2nn[nH]n2)n1C ZINC000737211539 944987124 /nfs/dbraw/zinc/98/71/24/944987124.db2.gz COZPSSSBCDBUNF-KEQVLUGWSA-N 0 1 383.460 -0.217 20 50 GBGDMN Cc1c(C=C(C#N)C(=O)NC[C@H]2CN(C)CCN2C)cc(-c2nn[nH]n2)n1C ZINC000737211540 944987144 /nfs/dbraw/zinc/98/71/44/944987144.db2.gz COZPSSSBCDBUNF-LULHVWEPSA-N 0 1 383.460 -0.217 20 50 GBGDMN Cc1c(C=C(C#N)C(=O)NC[C@@H]2CN(C)CCN2C)cc(-c2nn[nH]n2)n1C ZINC000737211541 944986143 /nfs/dbraw/zinc/98/61/43/944986143.db2.gz COZPSSSBCDBUNF-XIEDVDOYSA-N 0 1 383.460 -0.217 20 50 GBGDMN Cc1c(C=C(C#N)C(=O)N2CCO[C@@H](c3nn[nH]n3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213674 945006047 /nfs/dbraw/zinc/00/60/47/945006047.db2.gz VPJCWHKEAUWTKI-HQIZRNBFSA-N 0 1 395.387 -0.466 20 50 GBGDMN Cc1c(C=C(C#N)C(=O)N2CCO[C@H](c3nn[nH]n3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213675 945007083 /nfs/dbraw/zinc/00/70/83/945007083.db2.gz VPJCWHKEAUWTKI-KKNAONHISA-N 0 1 395.387 -0.466 20 50 GBGDMN Cc1c(C=C(C#N)C(=O)N2CCO[C@H](c3nn[nH]n3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213676 945005222 /nfs/dbraw/zinc/00/52/22/945005222.db2.gz VPJCWHKEAUWTKI-PTJCHJMSSA-N 0 1 395.387 -0.466 20 50 GBGDMN Cc1c(C=C(C#N)C(=O)N2CCO[C@@H](c3nn[nH]n3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213677 945006326 /nfs/dbraw/zinc/00/63/26/945006326.db2.gz VPJCWHKEAUWTKI-ZRVMKQEGSA-N 0 1 395.387 -0.466 20 50 GBGDMN Cc1ncsc1C(=O)NNC(=O)CNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000737498967 945081756 /nfs/dbraw/zinc/08/17/56/945081756.db2.gz HZWRXYOMAADUKW-UHFFFAOYSA-N 0 1 386.397 -0.177 20 50 GBGDMN Nc1cc(N)nc(SCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)n1 ZINC000737772655 945124167 /nfs/dbraw/zinc/12/41/67/945124167.db2.gz FDKBEYKUHZNERU-UHFFFAOYSA-N 0 1 386.401 -0.626 20 50 GBGDMN O=C(NCCCCN1CCOCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738055391 945180053 /nfs/dbraw/zinc/18/00/53/945180053.db2.gz YLUXUZLHZVJNPA-UHFFFAOYSA-N 0 1 388.432 -0.077 20 50 GBGDMN CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)o1 ZINC000820202684 945374661 /nfs/dbraw/zinc/37/46/61/945374661.db2.gz JKJPIMPQNUCTAA-JTQLQIEISA-N 0 1 391.436 -0.169 20 50 GBGDMN CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)o1 ZINC000820202685 945374624 /nfs/dbraw/zinc/37/46/24/945374624.db2.gz JKJPIMPQNUCTAA-SNVBAGLBSA-N 0 1 391.436 -0.169 20 50 GBGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)CN2C(=O)NC(=O)C2(C)C)o1 ZINC000820203278 945379358 /nfs/dbraw/zinc/37/93/58/945379358.db2.gz QRSLZANGOHDTLC-UHFFFAOYSA-N 0 1 377.365 -0.248 20 50 GBGDMN C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1 ZINC000820550598 945480415 /nfs/dbraw/zinc/48/04/15/945480415.db2.gz XHAKBIWDDUIWMY-MRVPVSSYSA-N 0 1 375.324 -0.788 20 50 GBGDMN C[C@H](Oc1ccccc1F)C(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1 ZINC000820550599 945480872 /nfs/dbraw/zinc/48/08/72/945480872.db2.gz XHAKBIWDDUIWMY-QMMMGPOBSA-N 0 1 375.324 -0.788 20 50 GBGDMN C[C@@H]1CN(CCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)cn2C)C[C@@H](C)O1 ZINC000820752600 945552323 /nfs/dbraw/zinc/55/23/23/945552323.db2.gz OUGBOGAJPABKBP-GHMZBOCLSA-N 0 1 376.421 -0.535 20 50 GBGDMN C[C@@H]1CN(CCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)cn2C)C[C@H](C)O1 ZINC000820752601 945550488 /nfs/dbraw/zinc/55/04/88/945550488.db2.gz OUGBOGAJPABKBP-PHIMTYICSA-N 0 1 376.421 -0.535 20 50 GBGDMN C[C@H]1CN(CCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)cn2C)C[C@H](C)O1 ZINC000820752602 945551380 /nfs/dbraw/zinc/55/13/80/945551380.db2.gz OUGBOGAJPABKBP-QWRGUYRKSA-N 0 1 376.421 -0.535 20 50 GBGDMN CCOc1ccc(C(=O)NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)cc1OC ZINC000821417673 945690879 /nfs/dbraw/zinc/69/08/79/945690879.db2.gz QPCCRSJRJCWWQB-UHFFFAOYSA-N 0 1 387.360 -0.673 20 50 GBGDMN CCOc1ccccc1OCC(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1 ZINC000821436846 945694509 /nfs/dbraw/zinc/69/45/09/945694509.db2.gz GLBVBQVDASBHLL-UHFFFAOYSA-N 0 1 387.360 -0.917 20 50 GBGDMN CCc1nc2ccccc2n1CC(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1 ZINC000821510067 945711910 /nfs/dbraw/zinc/71/19/10/945711910.db2.gz VKPNVZIYXKVUMN-UHFFFAOYSA-N 0 1 395.387 -0.782 20 50 GBGDMN CCn1c(=O)[nH]nc1SCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821563879 945717071 /nfs/dbraw/zinc/71/70/71/945717071.db2.gz JVNVDIYWLBHKOD-UHFFFAOYSA-N 0 1 389.401 -0.263 20 50 GBGDMN CCn1c(NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)nc2ccccc2c1=O ZINC000821564210 945716929 /nfs/dbraw/zinc/71/69/29/945716929.db2.gz XGMVNLJRRFWZJG-UHFFFAOYSA-N 0 1 381.360 -0.669 20 50 GBGDMN COC(=O)c1cn(CC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)nn1 ZINC000821671250 945790333 /nfs/dbraw/zinc/79/03/33/945790333.db2.gz OIZVATWPAXXLFH-UHFFFAOYSA-N 0 1 376.337 -0.501 20 50 GBGDMN COc1cc(Cl)ccc1C(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1 ZINC000821717505 945845588 /nfs/dbraw/zinc/84/55/88/945845588.db2.gz POTDDAVVWISICE-UHFFFAOYSA-N 0 1 377.752 -0.419 20 50 GBGDMN Cc1cc(CC(=O)OCC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)n[nH]1 ZINC000822199796 945985010 /nfs/dbraw/zinc/98/50/10/945985010.db2.gz IFZGQZIXWPCDNS-UHFFFAOYSA-N 0 1 384.356 -0.555 20 50 GBGDMN Cc1cc(CC(=O)OCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)n[nH]1 ZINC000822200065 945985612 /nfs/dbraw/zinc/98/56/12/945985612.db2.gz SLQWHFCXHITCEQ-UHFFFAOYSA-N 0 1 384.356 -0.555 20 50 GBGDMN Cc1cccc(O[C@H](C)C(=O)NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1C ZINC000822328722 946052748 /nfs/dbraw/zinc/05/27/48/946052748.db2.gz RRNXQGGJHJGZLT-LLVKDONJSA-N 0 1 385.388 -0.310 20 50 GBGDMN Cc1cccc(O[C@@H](C)C(=O)NNC(=O)Cn2cnc(-c3nn[nH]n3)n2)c1C ZINC000822328723 946053699 /nfs/dbraw/zinc/05/36/99/946053699.db2.gz RRNXQGGJHJGZLT-NSHDSACASA-N 0 1 385.388 -0.310 20 50 GBGDMN Cc1nnc(SCC(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)[nH]1 ZINC000822418916 946084326 /nfs/dbraw/zinc/08/43/26/946084326.db2.gz JMQUOOTVDQYEQD-UHFFFAOYSA-N 0 1 389.401 -0.388 20 50 GBGDMN Cc1nnc(CN(C)CC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)n1C ZINC000822510106 946107794 /nfs/dbraw/zinc/10/77/94/946107794.db2.gz JFNDNEIRAONNBN-UHFFFAOYSA-N 0 1 389.424 -0.010 20 50 GBGDMN Cn1cc(Br)cc1C(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1 ZINC000822665391 946148982 /nfs/dbraw/zinc/14/89/82/946148982.db2.gz PSQHTCHYRJYVPF-UHFFFAOYSA-N 0 1 395.181 -0.980 20 50 GBGDMN N#Cc1ccc(C=NNC(=O)C(=O)NN=CC2=S=C(c3nn[nH]n3)C=C2)s1 ZINC000822825785 946198597 /nfs/dbraw/zinc/19/85/97/946198597.db2.gz ORBHMGAHNDJCHH-UHFFFAOYSA-N 0 1 399.421 -0.619 20 50 GBGDMN Nc1cc(N)nc(SCC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)n1 ZINC000822907600 946214925 /nfs/dbraw/zinc/21/49/25/946214925.db2.gz VAVRJKBXQFIUBF-UHFFFAOYSA-N 0 1 386.401 -0.626 20 50 GBGDMN O=C(CN1CCC(c2nc[nH]n2)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822991453 946247859 /nfs/dbraw/zinc/24/78/59/946247859.db2.gz DSCABWJCQAWZPI-UHFFFAOYSA-N 0 1 396.415 -0.375 20 50 GBGDMN O=C(CN1CCC(c2nc[nH]n2)CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993725 946252960 /nfs/dbraw/zinc/25/29/60/946252960.db2.gz XENCGXBFMLVHIJ-UHFFFAOYSA-N 0 1 396.415 -0.375 20 50 GBGDMN O=C(CN1CCN(C2CCC2)CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996509 946255274 /nfs/dbraw/zinc/25/52/74/946255274.db2.gz GALNVFMEZNWJSC-UHFFFAOYSA-N 0 1 384.444 -0.202 20 50 GBGDMN O=C(CN1CCN(CC2CC2)CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996523 946253464 /nfs/dbraw/zinc/25/34/64/946253464.db2.gz GNTVFORCMQUBME-UHFFFAOYSA-N 0 1 384.444 -0.345 20 50 GBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)CN1CCCc2ccccc21 ZINC000822996533 946253998 /nfs/dbraw/zinc/25/39/98/946253998.db2.gz GWDMZJOQPPQPFK-UHFFFAOYSA-N 0 1 382.388 -0.942 20 50 GBGDMN O=C(CN1CCN(C2CCC2)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822996851 946257682 /nfs/dbraw/zinc/25/76/82/946257682.db2.gz KLSQCDDOGGJNSW-UHFFFAOYSA-N 0 1 384.444 -0.202 20 50 GBGDMN O=C(CN1CCN(CC2CC2)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997795 946258589 /nfs/dbraw/zinc/25/85/89/946258589.db2.gz VGCNRBORDNMXDR-UHFFFAOYSA-N 0 1 384.444 -0.345 20 50 GBGDMN O=C(CN1CCN2CCCC[C@H]2C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823001024 946259946 /nfs/dbraw/zinc/25/99/46/946259946.db2.gz IIQBTMCJFZAHOM-HNNXBMFYSA-N 0 1 384.444 -0.202 20 50 GBGDMN O=C(CN1CCN2CCCC[C@@H]2C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000823001225 946259441 /nfs/dbraw/zinc/25/94/41/946259441.db2.gz IIQBTMCJFZAHOM-OAHLLOKOSA-N 0 1 384.444 -0.202 20 50 GBGDMN O=C(CN1CCN2CCCC[C@H]2C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823002414 946261957 /nfs/dbraw/zinc/26/19/57/946261957.db2.gz XUKQEVHFSFQQEP-HNNXBMFYSA-N 0 1 384.444 -0.202 20 50 GBGDMN O=C(CN1CCN2CCCC[C@@H]2C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823002425 946261134 /nfs/dbraw/zinc/26/11/34/946261134.db2.gz XUKQEVHFSFQQEP-OAHLLOKOSA-N 0 1 384.444 -0.202 20 50 GBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)c1cc(Br)c[nH]1 ZINC000823131721 946326375 /nfs/dbraw/zinc/32/63/75/946326375.db2.gz MONKLHWMIGKZSJ-UHFFFAOYSA-N 0 1 381.154 -0.990 20 50 GBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)c1cccc(OC(F)F)c1 ZINC000823131967 946327508 /nfs/dbraw/zinc/32/75/08/946327508.db2.gz SPIUERQNXFVQCP-UHFFFAOYSA-N 0 1 379.287 -0.479 20 50 GBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)c1cccc(Br)c1 ZINC000823132028 946325588 /nfs/dbraw/zinc/32/55/88/946325588.db2.gz WBIJTRXPQGYLBA-UHFFFAOYSA-N 0 1 392.177 -0.318 20 50 GBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)c1cnn(-c2ccccc2)c1 ZINC000823132073 946327028 /nfs/dbraw/zinc/32/70/28/946327028.db2.gz YKUUWJYNKTWHHE-UHFFFAOYSA-N 0 1 379.344 -0.895 20 50 GBGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)c1cccc(C(F)(F)F)c1 ZINC000823132078 946328008 /nfs/dbraw/zinc/32/80/08/946328008.db2.gz YNHQDOBJZCNKLL-UHFFFAOYSA-N 0 1 381.278 -0.062 20 50 GBGDMN O=C(NNC(=O)c1ccc(-n2cnnn2)cc1)c1cc(-c2nn[nH]n2)cs1 ZINC000823276968 946390399 /nfs/dbraw/zinc/39/03/99/946390399.db2.gz ALFMGPUOAXTOPP-UHFFFAOYSA-N 0 1 382.369 -0.021 20 50 GBGDMN O=C(NNC(=O)c1ccc(-n2cnnn2)cc1)c1ccc(-c2nn[nH]n2)s1 ZINC000823276984 946390271 /nfs/dbraw/zinc/39/02/71/946390271.db2.gz ATOXIGXYTCNKJQ-UHFFFAOYSA-N 0 1 382.369 -0.021 20 50 GBGDMN 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