smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[NH+]1CCOCC1 ZINC000735670484 944689446 /nfs/dbraw/zinc/68/94/46/944689446.db2.gz QTNSVXUOTYOWEE-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO C[C@H](C[NH+]1CCN(C)CC1)NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735999545 944733086 /nfs/dbraw/zinc/73/30/86/944733086.db2.gz BZWNBDBBGBDLPV-GFCCVEGCSA-N 1 2 387.448 -0.553 20 50 GBGDLO C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735999546 944733353 /nfs/dbraw/zinc/73/33/53/944733353.db2.gz BZWNBDBBGBDLPV-LBPRGKRZSA-N 1 2 387.448 -0.553 20 50 GBGDLO C[C@H](C[NH+]1CCN(C)CC1)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736002569 944731982 /nfs/dbraw/zinc/73/19/82/944731982.db2.gz QYWVALPSCCXKRU-GFCCVEGCSA-N 1 2 387.448 -0.553 20 50 GBGDLO C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736002571 944732464 /nfs/dbraw/zinc/73/24/64/944732464.db2.gz QYWVALPSCCXKRU-LBPRGKRZSA-N 1 2 387.448 -0.553 20 50 GBGDLO C[C@@H](NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H](C)[NH+]1CCOCC1 ZINC000736115834 944740386 /nfs/dbraw/zinc/74/03/86/944740386.db2.gz BGFHIOAHYYYOSS-NEPJUHHUSA-N 1 2 388.432 -0.080 20 50 GBGDLO C[C@H]([C@H](C)NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[NH+]1CCOCC1 ZINC000736115838 944741117 /nfs/dbraw/zinc/74/11/17/944741117.db2.gz BGFHIOAHYYYOSS-NWDGAFQWSA-N 1 2 388.432 -0.080 20 50 GBGDLO C[C@H](NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H](C)[NH+]1CCOCC1 ZINC000736115843 944740946 /nfs/dbraw/zinc/74/09/46/944740946.db2.gz BGFHIOAHYYYOSS-RYUDHWBXSA-N 1 2 388.432 -0.080 20 50 GBGDLO C[C@@H](NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@@H](C)[NH+]1CCOCC1 ZINC000736115848 944740679 /nfs/dbraw/zinc/74/06/79/944740679.db2.gz BGFHIOAHYYYOSS-VXGBXAGGSA-N 1 2 388.432 -0.080 20 50 GBGDLO C[C@@H](NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[C@H](C)[NH+]1CCOCC1 ZINC000736120159 944745104 /nfs/dbraw/zinc/74/51/04/944745104.db2.gz XOVRHJFRZWVWJZ-NEPJUHHUSA-N 1 2 388.432 -0.080 20 50 GBGDLO C[C@H]([C@H](C)NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[NH+]1CCOCC1 ZINC000736120160 944744535 /nfs/dbraw/zinc/74/45/35/944744535.db2.gz XOVRHJFRZWVWJZ-NWDGAFQWSA-N 1 2 388.432 -0.080 20 50 GBGDLO C[C@H](NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[C@H](C)[NH+]1CCOCC1 ZINC000736120161 944744713 /nfs/dbraw/zinc/74/47/13/944744713.db2.gz XOVRHJFRZWVWJZ-RYUDHWBXSA-N 1 2 388.432 -0.080 20 50 GBGDLO C[C@@H](NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[C@@H](C)[NH+]1CCOCC1 ZINC000736120162 944745262 /nfs/dbraw/zinc/74/52/62/944745262.db2.gz XOVRHJFRZWVWJZ-VXGBXAGGSA-N 1 2 388.432 -0.080 20 50 GBGDLO CC1(C)COCC[N@H+]1CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736213785 944765534 /nfs/dbraw/zinc/76/55/34/944765534.db2.gz KAXVTSSFCRBBKR-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO CC1(C)COCC[N@@H+]1CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736213785 944765531 /nfs/dbraw/zinc/76/55/31/944765531.db2.gz KAXVTSSFCRBBKR-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO CC1(C)C[N@@H+](CCNC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CCO1 ZINC000736214314 944766607 /nfs/dbraw/zinc/76/66/07/944766607.db2.gz QMOPZPAMWOFWOM-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO CC1(C)C[N@H+](CCNC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CCO1 ZINC000736214314 944766599 /nfs/dbraw/zinc/76/65/99/944766599.db2.gz QMOPZPAMWOFWOM-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO CC1(C)C[N@@H+](CCNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CCO1 ZINC000736214682 944765860 /nfs/dbraw/zinc/76/58/60/944765860.db2.gz TVVRTKNSXWGVJG-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO CC1(C)C[N@H+](CCNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CCO1 ZINC000736214682 944765851 /nfs/dbraw/zinc/76/58/51/944765851.db2.gz TVVRTKNSXWGVJG-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO CC1(C)COCC[N@H+]1CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736215051 944764838 /nfs/dbraw/zinc/76/48/38/944764838.db2.gz SQWPTLAPHYHMQZ-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO CC1(C)COCC[N@@H+]1CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736215051 944764824 /nfs/dbraw/zinc/76/48/24/944764824.db2.gz SQWPTLAPHYHMQZ-UHFFFAOYSA-N 1 2 388.432 -0.079 20 50 GBGDLO Cc1nc2c(-c3nn[nH]n3)cnn2c(C)c1CCC(=O)NNC(=O)C[NH+](C)C ZINC000737488204 945083016 /nfs/dbraw/zinc/08/30/16/945083016.db2.gz RBZJZAFOMVDCIR-UHFFFAOYSA-N 1 2 386.420 -0.832 20 50 GBGDLO Cn1cc([C@H]2CC[N@@H+](CC(=O)NNC(=O)c3cccc(-c4nn[nH]n4)c3)C2)cn1 ZINC000737606408 945102973 /nfs/dbraw/zinc/10/29/73/945102973.db2.gz QYPHBYCQNVWHHQ-AWEZNQCLSA-N 1 2 395.427 -0.149 20 50 GBGDLO Cn1cc([C@H]2CC[N@H+](CC(=O)NNC(=O)c3cccc(-c4nn[nH]n4)c3)C2)cn1 ZINC000737606408 945102962 /nfs/dbraw/zinc/10/29/62/945102962.db2.gz QYPHBYCQNVWHHQ-AWEZNQCLSA-N 1 2 395.427 -0.149 20 50 GBGDLO Cn1cc([C@@H]2CC[N@@H+](CC(=O)NNC(=O)c3cccc(-c4nn[nH]n4)c3)C2)cn1 ZINC000737606409 945101973 /nfs/dbraw/zinc/10/19/73/945101973.db2.gz QYPHBYCQNVWHHQ-CQSZACIVSA-N 1 2 395.427 -0.149 20 50 GBGDLO Cn1cc([C@@H]2CC[N@H+](CC(=O)NNC(=O)c3cccc(-c4nn[nH]n4)c3)C2)cn1 ZINC000737606409 945101966 /nfs/dbraw/zinc/10/19/66/945101966.db2.gz QYPHBYCQNVWHHQ-CQSZACIVSA-N 1 2 395.427 -0.149 20 50 GBGDLO O=C(C[N@H+]1CCCN(c2ccccc2-c2nn[nH]n2)CC1)NNC(=O)C1CC1 ZINC000737873710 945141387 /nfs/dbraw/zinc/14/13/87/945141387.db2.gz OUAQIANNZRMFCB-UHFFFAOYSA-N 1 2 384.444 -0.064 20 50 GBGDLO O=C(C[N@@H+]1CCCN(c2ccccc2-c2nn[nH]n2)CC1)NNC(=O)C1CC1 ZINC000737873710 945141384 /nfs/dbraw/zinc/14/13/84/945141384.db2.gz OUAQIANNZRMFCB-UHFFFAOYSA-N 1 2 384.444 -0.064 20 50 GBGDLO O=C(NNC(=S)NCCC[NH+]1CCOCC1)c1cccc(-c2nn[nH]n2)c1 ZINC000738134278 945217311 /nfs/dbraw/zinc/21/73/11/945217311.db2.gz JGKRPDMRNMUHIG-UHFFFAOYSA-N 1 2 390.473 -0.302 20 50 GBGDLO O=C(NNC(=O)N1CC[C@H]([NH+]2CCOCC2)C1)c1cccc(-c2nn[nH]n2)c1 ZINC000738136133 945228228 /nfs/dbraw/zinc/22/82/28/945228228.db2.gz FUBXLHDETRCJCQ-AWEZNQCLSA-N 1 2 386.416 -0.372 20 50 GBGDLO O=C(NNC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1)c1cccc(-c2nn[nH]n2)c1 ZINC000738136142 945228067 /nfs/dbraw/zinc/22/80/67/945228067.db2.gz FUBXLHDETRCJCQ-CQSZACIVSA-N 1 2 386.416 -0.372 20 50 GBGDLO O=C(NNC(=O)N1CC[C@H]([NH+]2CCOCC2)C1)c1ccc(-c2nn[nH]n2)cc1 ZINC000738136869 945237766 /nfs/dbraw/zinc/23/77/66/945237766.db2.gz NZHYRQUMUHRPJC-AWEZNQCLSA-N 1 2 386.416 -0.372 20 50 GBGDLO O=C(NNC(=O)N1CC[C@@H]([NH+]2CCOCC2)C1)c1ccc(-c2nn[nH]n2)cc1 ZINC000738136870 945238131 /nfs/dbraw/zinc/23/81/31/945238131.db2.gz NZHYRQUMUHRPJC-CQSZACIVSA-N 1 2 386.416 -0.372 20 50 GBGDLO CC(=O)NC1CC[NH+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819804139 945294824 /nfs/dbraw/zinc/29/48/24/945294824.db2.gz UYPBQWWZWMIXJN-UHFFFAOYSA-N 1 2 386.416 -0.772 20 50 GBGDLO CC(=O)NC1CC[NH+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000819804642 945294037 /nfs/dbraw/zinc/29/40/37/945294037.db2.gz XZJPVGLRPHKAHF-UHFFFAOYSA-N 1 2 386.416 -0.772 20 50 GBGDLO CN(C)c1[nH+]cc(CNC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)n1C ZINC000821590793 945730551 /nfs/dbraw/zinc/73/05/51/945730551.db2.gz GFILHCXTGBFOTP-UHFFFAOYSA-N 1 2 384.404 -0.190 20 50 GBGDLO C[N@H+]1CCCC[C@@H]1C(=O)OCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821625073 945753373 /nfs/dbraw/zinc/75/33/73/945753373.db2.gz FCRILLUSWKPUCL-CYBMUJFWSA-N 1 2 387.400 -0.345 20 50 GBGDLO C[N@@H+]1CCCC[C@@H]1C(=O)OCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821625073 945753369 /nfs/dbraw/zinc/75/33/69/945753369.db2.gz FCRILLUSWKPUCL-CYBMUJFWSA-N 1 2 387.400 -0.345 20 50 GBGDLO C[N@H+]1CCCC[C@H]1C(=O)OCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821625074 945753304 /nfs/dbraw/zinc/75/33/04/945753304.db2.gz FCRILLUSWKPUCL-ZDUSSCGKSA-N 1 2 387.400 -0.345 20 50 GBGDLO C[N@@H+]1CCCC[C@H]1C(=O)OCC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821625074 945753297 /nfs/dbraw/zinc/75/32/97/945753297.db2.gz FCRILLUSWKPUCL-ZDUSSCGKSA-N 1 2 387.400 -0.345 20 50 GBGDLO C[N@H+]1CCCC[C@@H]1C(=O)OCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821625502 945755334 /nfs/dbraw/zinc/75/53/34/945755334.db2.gz PRUFPUMVXFFYOS-CYBMUJFWSA-N 1 2 387.400 -0.345 20 50 GBGDLO C[N@@H+]1CCCC[C@@H]1C(=O)OCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821625502 945755328 /nfs/dbraw/zinc/75/53/28/945755328.db2.gz PRUFPUMVXFFYOS-CYBMUJFWSA-N 1 2 387.400 -0.345 20 50 GBGDLO C[N@H+]1CCCC[C@H]1C(=O)OCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821625503 945756785 /nfs/dbraw/zinc/75/67/85/945756785.db2.gz PRUFPUMVXFFYOS-ZDUSSCGKSA-N 1 2 387.400 -0.345 20 50 GBGDLO C[N@@H+]1CCCC[C@H]1C(=O)OCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821625503 945756782 /nfs/dbraw/zinc/75/67/82/945756782.db2.gz PRUFPUMVXFFYOS-ZDUSSCGKSA-N 1 2 387.400 -0.345 20 50 GBGDLO CNC(=O)C1CC[NH+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000821631329 945761386 /nfs/dbraw/zinc/76/13/86/945761386.db2.gz FZMNPMHSPQWLKV-UHFFFAOYSA-N 1 2 386.416 -0.914 20 50 GBGDLO CNC(=O)C1CC[NH+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000821631394 945761551 /nfs/dbraw/zinc/76/15/51/945761551.db2.gz IAANEYGXSKFWHA-UHFFFAOYSA-N 1 2 386.416 -0.914 20 50 GBGDLO COC(=O)[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821655326 945778325 /nfs/dbraw/zinc/77/83/25/945778325.db2.gz JGFQYQFQYOYTRA-CYBMUJFWSA-N 1 2 387.400 -0.487 20 50 GBGDLO COC(=O)[C@@H]1CCC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821655326 945778316 /nfs/dbraw/zinc/77/83/16/945778316.db2.gz JGFQYQFQYOYTRA-CYBMUJFWSA-N 1 2 387.400 -0.487 20 50 GBGDLO COC(=O)[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821655327 945779215 /nfs/dbraw/zinc/77/92/15/945779215.db2.gz JGFQYQFQYOYTRA-ZDUSSCGKSA-N 1 2 387.400 -0.487 20 50 GBGDLO COC(=O)[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000821655327 945779207 /nfs/dbraw/zinc/77/92/07/945779207.db2.gz JGFQYQFQYOYTRA-ZDUSSCGKSA-N 1 2 387.400 -0.487 20 50 GBGDLO COC(=O)[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821656198 945781893 /nfs/dbraw/zinc/78/18/93/945781893.db2.gz ZOYIZRIPYDSURG-CYBMUJFWSA-N 1 2 387.400 -0.487 20 50 GBGDLO COC(=O)[C@@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821656198 945781888 /nfs/dbraw/zinc/78/18/88/945781888.db2.gz ZOYIZRIPYDSURG-CYBMUJFWSA-N 1 2 387.400 -0.487 20 50 GBGDLO COC(=O)[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821656199 945781162 /nfs/dbraw/zinc/78/11/62/945781162.db2.gz ZOYIZRIPYDSURG-ZDUSSCGKSA-N 1 2 387.400 -0.487 20 50 GBGDLO COC(=O)[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000821656199 945781156 /nfs/dbraw/zinc/78/11/56/945781156.db2.gz ZOYIZRIPYDSURG-ZDUSSCGKSA-N 1 2 387.400 -0.487 20 50 GBGDLO Cc1[nH+]c2n(c1C)CCN(CC(=O)NNC(=O)c1cccc(-c3nn[nH]n3)c1)C2 ZINC000822462313 946097606 /nfs/dbraw/zinc/09/76/06/946097606.db2.gz GGGQRTORMVAKST-UHFFFAOYSA-N 1 2 395.427 -0.043 20 50 GBGDLO Cc1[nH+]c2n(c1C)CCN(CC(=O)NNC(=O)c1ccc(-c3nn[nH]n3)cc1)C2 ZINC000822463401 946096652 /nfs/dbraw/zinc/09/66/52/946096652.db2.gz QBJXAHRAIMMAEQ-UHFFFAOYSA-N 1 2 395.427 -0.043 20 50 GBGDLO Cn1cc([C@H]2CC[N@@H+](CC(=O)NNC(=O)c3ccc(-c4nn[nH]n4)cc3)C2)cn1 ZINC000822674516 946152057 /nfs/dbraw/zinc/15/20/57/946152057.db2.gz WGDDVXSZOMSLIZ-AWEZNQCLSA-N 1 2 395.427 -0.149 20 50 GBGDLO Cn1cc([C@H]2CC[N@H+](CC(=O)NNC(=O)c3ccc(-c4nn[nH]n4)cc3)C2)cn1 ZINC000822674516 946152047 /nfs/dbraw/zinc/15/20/47/946152047.db2.gz WGDDVXSZOMSLIZ-AWEZNQCLSA-N 1 2 395.427 -0.149 20 50 GBGDLO Cn1cc([C@@H]2CC[N@@H+](CC(=O)NNC(=O)c3ccc(-c4nn[nH]n4)cc3)C2)cn1 ZINC000822674517 946151887 /nfs/dbraw/zinc/15/18/87/946151887.db2.gz WGDDVXSZOMSLIZ-CQSZACIVSA-N 1 2 395.427 -0.149 20 50 GBGDLO Cn1cc([C@@H]2CC[N@H+](CC(=O)NNC(=O)c3ccc(-c4nn[nH]n4)cc3)C2)cn1 ZINC000822674517 946151876 /nfs/dbraw/zinc/15/18/76/946151876.db2.gz WGDDVXSZOMSLIZ-CQSZACIVSA-N 1 2 395.427 -0.149 20 50 GBGDLO Cn1c[nH+]c2c1CCN(CC(=O)NNC(=O)c1cccc(-c3nn[nH]n3)c1)C2 ZINC000822699128 946160464 /nfs/dbraw/zinc/16/04/64/946160464.db2.gz PIDHRVKMACUHHK-UHFFFAOYSA-N 1 2 381.400 -0.581 20 50 GBGDLO Cn1c[nH+]c2c1CCN(CC(=O)NNC(=O)c1ccc(-c3nn[nH]n3)cc1)C2 ZINC000822699255 946161320 /nfs/dbraw/zinc/16/13/20/946161320.db2.gz SUBLULQHTCWASX-UHFFFAOYSA-N 1 2 381.400 -0.581 20 50 GBGDLO NC(=O)CC1CC[NH+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000822865274 946204662 /nfs/dbraw/zinc/20/46/62/946204662.db2.gz ZEPSNBNKXHPBCD-UHFFFAOYSA-N 1 2 386.416 -0.785 20 50 GBGDLO NC(=O)CC1CC[NH+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000822865275 946204091 /nfs/dbraw/zinc/20/40/91/946204091.db2.gz ZFZVNOQWMPLCSB-UHFFFAOYSA-N 1 2 386.416 -0.785 20 50 GBGDLO O=C(C[NH+]1CCC(c2nnc[nH]2)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822991453 946247872 /nfs/dbraw/zinc/24/78/72/946247872.db2.gz DSCABWJCQAWZPI-UHFFFAOYSA-N 1 2 396.415 -0.375 20 50 GBGDLO O=C(C[NH+]1CCC2(CC1)OCCO2)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822991654 946248144 /nfs/dbraw/zinc/24/81/44/946248144.db2.gz DZFHPTVITYNJRE-UHFFFAOYSA-N 1 2 387.400 -0.533 20 50 GBGDLO O=C(C[NH+]1CCC2(CC1)OCCO2)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822991673 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