smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1cccc(C(C)C)c1NC(=O)NC1CCN(C2CC[NH+](C)CC2)CC1 ZINC000191495150 823691237 /nfs/dbraw/zinc/69/12/37/823691237.db2.gz OMPWNUBLGURXBX-UHFFFAOYSA-N 1 3 398.595 4.219 20 30 GIEDHO CC(C)[N@H+](C)Cc1cccc(CNCc2cn(C)nc2-c2ccc(C#N)cc2)c1 ZINC000180140997 822624905 /nfs/dbraw/zinc/62/49/05/822624905.db2.gz NBRBSSOZTZPBMB-UHFFFAOYSA-N 1 3 387.531 4.089 20 30 GIEDHO CC(C)[N@@H+](C)Cc1cccc(CNCc2cn(C)nc2-c2ccc(C#N)cc2)c1 ZINC000180140997 822624906 /nfs/dbraw/zinc/62/49/06/822624906.db2.gz NBRBSSOZTZPBMB-UHFFFAOYSA-N 1 3 387.531 4.089 20 30 GIEDHO CC(C)[N@H+](C)Cc1ccccc1CNCc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000180050829 822604655 /nfs/dbraw/zinc/60/46/55/822604655.db2.gz SBDCLJFSOYELPG-UHFFFAOYSA-N 1 3 387.531 4.089 20 30 GIEDHO CC(C)[N@@H+](C)Cc1ccccc1CNCc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000180050829 822604657 /nfs/dbraw/zinc/60/46/57/822604657.db2.gz SBDCLJFSOYELPG-UHFFFAOYSA-N 1 3 387.531 4.089 20 30 GIEDHO N#Cc1cccc(C[NH2+]Cc2ccccc2CN2CCN(c3ccccc3)CC2)c1 ZINC000030913865 820707731 /nfs/dbraw/zinc/70/77/31/820707731.db2.gz RWRHJXKQFBDFMG-UHFFFAOYSA-N 1 3 396.538 4.170 20 30 GIEDHO COc1ccc([C@@H](C)[NH2+]Cc2ccc(OCC#N)cc2)cc1CN1CCCCC1 ZINC000183210605 822442121 /nfs/dbraw/zinc/44/21/21/822442121.db2.gz UZGZRJQHYMPPQF-LJQANCHMSA-N 1 3 393.531 4.434 20 30 GIEDHO CC[NH+](CC)Cc1cccc(CNCc2cn(C)nc2-c2ccc(C#N)cc2)c1 ZINC000180061682 822606723 /nfs/dbraw/zinc/60/67/23/822606723.db2.gz ATRDECJWRXMEJH-UHFFFAOYSA-N 1 3 387.531 4.090 20 30 GIEDHO C[NH+](C)Cc1cccc(CNCc2cccc(OCc3cccc(C#N)c3)c2)c1 ZINC000047700297 822600834 /nfs/dbraw/zinc/60/08/34/822600834.db2.gz QIQAJIKMVKVOQH-UHFFFAOYSA-N 1 3 385.511 4.489 20 30 GIEDHO C[C@H](NC1[C@@H](C)C[NH+](Cc2ccccc2)C[C@@H]1C)c1ccc(OCC#N)cc1 ZINC000181901690 822031396 /nfs/dbraw/zinc/03/13/96/822031396.db2.gz SWYGFYYLUXESNY-UFYCRDLUSA-N 1 3 377.532 4.396 20 30 GIEDHO COc1ccc(CNCc2ccc(C[NH+]3CCCC3)cc2)cc1OCCCC#N ZINC000064613736 823852534 /nfs/dbraw/zinc/85/25/34/823852534.db2.gz OOXURQFPKXMSPQ-UHFFFAOYSA-N 1 3 393.531 4.263 20 30 GIEDHO C[C@H](CC[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)N(C)Cc1ccccc1 ZINC000181847497 822015778 /nfs/dbraw/zinc/01/57/78/822015778.db2.gz IFKIWQPSTPECKO-OAQYLSRUSA-N 1 3 390.575 4.023 20 30 GIEDHO C[C@H]1CCC[C@@H](N2CCC([NH2+]C3CCC(Oc4ccc(C#N)cn4)CC3)CC2)C1 ZINC000179594911 822509409 /nfs/dbraw/zinc/50/94/09/822509409.db2.gz XTBDUFUHRWVZOS-IUCCBLBSSA-N 1 3 396.579 4.276 20 30 GIEDHO Cn1cc(CNCc2ccc(C[NH+]3CCCCC3)cc2)c(-c2ccc(C#N)cc2)n1 ZINC000180037487 822602203 /nfs/dbraw/zinc/60/22/03/822602203.db2.gz RJQOWMBDOPJFQA-UHFFFAOYSA-N 1 3 399.542 4.234 20 30 GIEDHO CC[NH+](CC)Cc1ccccc1CNCc1cn(C)nc1-c1ccc(C#N)cc1 ZINC000180037437 822602217 /nfs/dbraw/zinc/60/22/17/822602217.db2.gz QIVKWVAUKJEAAE-UHFFFAOYSA-N 1 3 387.531 4.090 20 30 GIEDHO CC[NH+](CC)Cc1ccc(CNCc2cn(C)nc2-c2ccc(C#N)cc2)cc1 ZINC000180037168 822602226 /nfs/dbraw/zinc/60/22/26/822602226.db2.gz PUJJQOUOUZQLBS-UHFFFAOYSA-N 1 3 387.531 4.090 20 30 GIEDHO C[NH+](C)Cc1ccc(CNCc2cccc(OCc3cccc(C#N)c3)c2)cc1 ZINC000125747077 823703426 /nfs/dbraw/zinc/70/34/26/823703426.db2.gz VLJNWSQKMIHOSO-UHFFFAOYSA-N 1 3 385.511 4.489 20 30 GIEDHO N#Cc1ccc(CN2CCC(Nc3ccc(CC[NH+]4CCCC4)cc3)CC2)cc1 ZINC000182934659 822395813 /nfs/dbraw/zinc/39/58/13/822395813.db2.gz ICOAYBUYJTXRPS-UHFFFAOYSA-N 1 3 388.559 4.273 20 30 GIEDHO COc1ccc([C@H](C)[NH2+]Cc2ccc(OCC#N)cc2)cc1CN1CCCCC1 ZINC000183210586 822442084 /nfs/dbraw/zinc/44/20/84/822442084.db2.gz UZGZRJQHYMPPQF-IBGZPJMESA-N 1 3 393.531 4.434 20 30 GIEDHO C[C@@H]1CCC[C@H](N2CCC([NH2+]C3CCC(Oc4ccc(C#N)cn4)CC3)CC2)C1 ZINC000179594873 822509307 /nfs/dbraw/zinc/50/93/07/822509307.db2.gz XTBDUFUHRWVZOS-FAJFIQLJSA-N 1 3 396.579 4.276 20 30 GIEDHO CN(c1ccccc1CN(Cc1ccc(C#N)cc1)C1CC1)C1CC[NH+](C)CC1 ZINC000180029864 822600614 /nfs/dbraw/zinc/60/06/14/822600614.db2.gz SMYNRKLVKWIAJC-UHFFFAOYSA-N 1 3 388.559 4.253 20 30 GIEDHO C[C@H](NC1[C@H](C)C[NH+](Cc2ccccc2)C[C@H]1C)c1ccc(OCC#N)cc1 ZINC000181901706 822031705 /nfs/dbraw/zinc/03/17/05/822031705.db2.gz SWYGFYYLUXESNY-AQNXPRMDSA-N 1 3 377.532 4.396 20 30 GIEDHO C[C@@H]1CCC[C@@H](N2CCC([NH2+]C3CCC(Oc4ccc(C#N)cn4)CC3)CC2)C1 ZINC000179594895 822509338 /nfs/dbraw/zinc/50/93/38/822509338.db2.gz XTBDUFUHRWVZOS-JIRFCBSGSA-N 1 3 396.579 4.276 20 30 GIEDHO C[C@@H](CC[NH2+]C1CCN(Cc2ccc(C#N)cc2)CC1)N(C)Cc1ccccc1 ZINC000181847478 822015862 /nfs/dbraw/zinc/01/58/62/822015862.db2.gz IFKIWQPSTPECKO-NRFANRHFSA-N 1 3 390.575 4.023 20 30 GIEDHO CC[NH+](CC)Cc1cccc(NC2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000179751802 822542914 /nfs/dbraw/zinc/54/29/14/822542914.db2.gz NENDZAWLCGQRHG-UHFFFAOYSA-N 1 3 376.548 4.477 20 30 GIEDHO CC[NH+](CC)Cc1ccc(NC2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000191585227 823704657 /nfs/dbraw/zinc/70/46/57/823704657.db2.gz FLUZFDNAZBKBGU-UHFFFAOYSA-N 1 3 376.548 4.477 20 30 GIEDHO C[NH+](C)Cc1ccc(-c2ccccc2CNCc2cnc3ccc(C#N)cn23)cc1 ZINC000123263408 823487467 /nfs/dbraw/zinc/48/74/67/823487467.db2.gz WEPHVWYZCPKAKX-UHFFFAOYSA-N 1 3 395.510 4.224 20 30 GIEDHO C=C(Cl)COc1ccc([C@H](C)[NH2+]C2CCN([C@@H]3CCCC[C@@H]3O)CC2)cc1 ZINC000181410668 821811325 /nfs/dbraw/zinc/81/13/25/821811325.db2.gz MATLKZQTLWGIDB-WTOYTKOKSA-N 1 3 392.971 4.236 20 30 GIEDHO C[C@H]1CCC[C@H](N2CCC([NH2+]C3CCC(Oc4ccc(C#N)cn4)CC3)CC2)C1 ZINC000179594884 822509324 /nfs/dbraw/zinc/50/93/24/822509324.db2.gz XTBDUFUHRWVZOS-NQVGOCGDSA-N 1 3 396.579 4.276 20 30 GIEDHO C=C(Cl)COc1ccc([C@H](C)[NH2+]C2CCN([C@H]3CCCC[C@@H]3O)CC2)cc1 ZINC000181410716 821811349 /nfs/dbraw/zinc/81/13/49/821811349.db2.gz MATLKZQTLWGIDB-HSQYWUDLSA-N 1 3 392.971 4.236 20 30 GIEDHO N#Cc1ccc(C[NH2+]Cc2ccccc2CN2CCN(c3ccccc3)CC2)cc1 ZINC000048711893 822679396 /nfs/dbraw/zinc/67/93/96/822679396.db2.gz BQXLIJOTGDKFCP-UHFFFAOYSA-N 1 3 396.538 4.170 20 30 GIEDHO