smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCC2(CC[NH+](Cc3ccccc3)CC2)CC1 ZINC001460313618 1067605409 /nfs/dbraw/zinc/60/54/09/1067605409.db2.gz DVFMPXAFFRGUOO-FQEVSTJZSA-N 2 1 451.014 4.917 20 30 JJEDMP CC(C)c1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CCCC[N@H+]1CCCC[C@@H]1C ZINC001359712450 1064260855 /nfs/dbraw/zinc/26/08/55/1064260855.db2.gz SCOYGWRSUCKBJS-DEOSSOPVSA-N 2 1 477.701 4.640 20 30 JJEDMP CC(C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CCCC[NH+]1CCCC[C@@H]1C ZINC001359712450 1064260862 /nfs/dbraw/zinc/26/08/62/1064260862.db2.gz SCOYGWRSUCKBJS-DEOSSOPVSA-N 2 1 477.701 4.640 20 30 JJEDMP CC(C)c1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CCCC[NH+]1CCCC[C@@H]1C ZINC001359712450 1064260872 /nfs/dbraw/zinc/26/08/72/1064260872.db2.gz SCOYGWRSUCKBJS-DEOSSOPVSA-N 2 1 477.701 4.640 20 30 JJEDMP CC(C)C[N@H+]1CCC[C@@H](Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(C[NH+](C)C(C)C)CC2)C1 ZINC001360009358 1064799023 /nfs/dbraw/zinc/79/90/23/1064799023.db2.gz AIVYIGYJOZCNLN-AREMUKBSSA-N 2 1 491.728 4.741 20 30 JJEDMP CC(C)C[NH+]1CCC[C@@H](Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(C[N@H+](C)C(C)C)CC2)C1 ZINC001360009358 1064799037 /nfs/dbraw/zinc/79/90/37/1064799037.db2.gz AIVYIGYJOZCNLN-AREMUKBSSA-N 2 1 491.728 4.741 20 30 JJEDMP CC(C)C[NH+]1CCC[C@@H](Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(C[N@@H+](C)C(C)C)CC2)C1 ZINC001360009358 1064799049 /nfs/dbraw/zinc/79/90/49/1064799049.db2.gz AIVYIGYJOZCNLN-AREMUKBSSA-N 2 1 491.728 4.741 20 30 JJEDMP CCC(CC)[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2ccsc2)CC1)[NH+](C)C ZINC001545807382 1067125555 /nfs/dbraw/zinc/12/55/55/1067125555.db2.gz HESIBOWFJWPVQL-VWLOTQADSA-N 2 1 491.709 4.567 20 30 JJEDMP C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[NH+]1CCC2(CC[NH+](Cc3ccccc3)CC2)CC1 ZINC001460313625 1067605327 /nfs/dbraw/zinc/60/53/27/1067605327.db2.gz DVFMPXAFFRGUOO-HXUWFJFHSA-N 2 1 451.014 4.917 20 30 JJEDMP CC(C)[NH+](CCCn1c(-c2ccc(C#N)cc2)nnc1N1CCC[N@H+](C2CCCC2)CC1)C(C)C ZINC001360123966 1065015828 /nfs/dbraw/zinc/01/58/28/1065015828.db2.gz RAQCRZDORWCGEU-UHFFFAOYSA-N 2 1 477.701 4.780 20 30 JJEDMP CCC(CC)[C@@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](Cc2ccsc2)CC1)[NH+](C)C ZINC001545807669 1067127555 /nfs/dbraw/zinc/12/75/55/1067127555.db2.gz MJNRLBAQBLXNFI-RUZDIDTESA-N 2 1 491.709 4.567 20 30 JJEDMP CN(CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)C(=O)c1cccc(Nc2ccc(C#N)cc2)c1 ZINC001445190596 1066544394 /nfs/dbraw/zinc/54/43/94/1066544394.db2.gz QCHRFPNXHPQTCN-UHFFFAOYSA-N 2 1 459.638 4.570 20 30 JJEDMP CC(C)[N@@H+](C)CC1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@@H](c2ccsc2)[NH+](C)C)CC1 ZINC001360092892 1064964733 /nfs/dbraw/zinc/96/47/33/1064964733.db2.gz WQDHSNGVRITPSV-VWLOTQADSA-N 2 1 491.709 4.738 20 30 JJEDMP CCC(CC)[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CC[NH+](Cc2ccsc2)CC1)[NH+](C)C ZINC001545807381 1067125574 /nfs/dbraw/zinc/12/55/74/1067125574.db2.gz HESIBOWFJWPVQL-RUZDIDTESA-N 2 1 491.709 4.567 20 30 JJEDMP CCC(CC)[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[NH+](Cc2ccsc2)CC1)[NH+](C)C ZINC001545807670 1067127511 /nfs/dbraw/zinc/12/75/11/1067127511.db2.gz MJNRLBAQBLXNFI-VWLOTQADSA-N 2 1 491.709 4.567 20 30 JJEDMP CC(C)c1nnc(N2CCC[NH+](Cc3ccc(C#N)cc3)CC2)n1CCCC[N@H+]1CCCC[C@H]1C ZINC001359712451 1064260915 /nfs/dbraw/zinc/26/09/15/1064260915.db2.gz SCOYGWRSUCKBJS-XMMPIXPASA-N 2 1 477.701 4.640 20 30 JJEDMP CC(C)c1nnc(N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)n1CCCC[NH+]1CCCC[C@H]1C ZINC001359712451 1064260928 /nfs/dbraw/zinc/26/09/28/1064260928.db2.gz SCOYGWRSUCKBJS-XMMPIXPASA-N 2 1 477.701 4.640 20 30 JJEDMP CC(C)c1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CCCC[NH+]1CCCC[C@H]1C ZINC001359712451 1064260936 /nfs/dbraw/zinc/26/09/36/1064260936.db2.gz SCOYGWRSUCKBJS-XMMPIXPASA-N 2 1 477.701 4.640 20 30 JJEDMP CC(C)Cc1nnc(N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)n1CCCC[NH+]1CCC(C)CC1 ZINC001359841505 1064528670 /nfs/dbraw/zinc/52/86/70/1064528670.db2.gz QIDKAMYDTBDFAR-UHFFFAOYSA-N 2 1 491.728 4.573 20 30 JJEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2ccc3nc(Cl)c(C#N)c(Cl)c3c2)c2c1CC[NH2+]C2 ZINC001164679925 719653025 /nfs/dbraw/zinc/65/30/25/719653025.db2.gz AGCMIPKNYRHFBZ-UHFFFAOYSA-N 2 1 479.362 4.693 20 30 JJEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2ccc3nc(Cl)c(C#N)c(Cl)c3c2)c2c1CC[NH2+]C2 ZINC001164679925 719653035 /nfs/dbraw/zinc/65/30/35/719653035.db2.gz AGCMIPKNYRHFBZ-UHFFFAOYSA-N 2 1 479.362 4.693 20 30 JJEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)c(-c3ccc(C#N)cc3)c2)c2c1CC[NH2+]C2 ZINC001164682938 719654330 /nfs/dbraw/zinc/65/43/30/719654330.db2.gz UDXOLLLFEHQNBF-UHFFFAOYSA-N 2 1 470.955 4.554 20 30 JJEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)c(-c3ccc(C#N)cc3)c2)c2c1CC[NH2+]C2 ZINC001164682938 719654338 /nfs/dbraw/zinc/65/43/38/719654338.db2.gz UDXOLLLFEHQNBF-UHFFFAOYSA-N 2 1 470.955 4.554 20 30 JJEDMP CC(C)[N@@H+](C)CC1CCN(c2nnc(-c3cccc(C#N)c3)n2C[C@H](c2ccsc2)[NH+](C)C)CC1 ZINC001360092891 1064964806 /nfs/dbraw/zinc/96/48/06/1064964806.db2.gz WQDHSNGVRITPSV-RUZDIDTESA-N 2 1 491.709 4.738 20 30 JJEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)c(-c3cccc(C#N)c3)c2)c2c1CC[NH2+]C2 ZINC001164681028 719654611 /nfs/dbraw/zinc/65/46/11/719654611.db2.gz LUJPAIXCGJLIAE-UHFFFAOYSA-N 2 1 470.955 4.554 20 30 JJEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)c(-c3cccc(C#N)c3)c2)c2c1CC[NH2+]C2 ZINC001164681028 719654614 /nfs/dbraw/zinc/65/46/14/719654614.db2.gz LUJPAIXCGJLIAE-UHFFFAOYSA-N 2 1 470.955 4.554 20 30 JJEDMP CC(C)C[N@H+]1CCC[C@H](Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(C[NH+](C)C(C)C)CC2)C1 ZINC001360009359 1064799195 /nfs/dbraw/zinc/79/91/95/1064799195.db2.gz AIVYIGYJOZCNLN-SANMLTNESA-N 2 1 491.728 4.741 20 30 JJEDMP CC(C)C[NH+]1CCC[C@H](Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(C[N@H+](C)C(C)C)CC2)C1 ZINC001360009359 1064799207 /nfs/dbraw/zinc/79/92/07/1064799207.db2.gz AIVYIGYJOZCNLN-SANMLTNESA-N 2 1 491.728 4.741 20 30 JJEDMP CC(C)C[NH+]1CCC[C@H](Cn2c(-c3cccc(C#N)c3)nnc2N2CCC(C[N@@H+](C)C(C)C)CC2)C1 ZINC001360009359 1064799218 /nfs/dbraw/zinc/79/92/18/1064799218.db2.gz AIVYIGYJOZCNLN-SANMLTNESA-N 2 1 491.728 4.741 20 30 JJEDMP C#CCOc1ccc(Br)cc1C[NH2+]Cc1ccccc1C[N@@H+](C)Cc1ccco1 ZINC001461226298 1067804366 /nfs/dbraw/zinc/80/43/66/1067804366.db2.gz YOISPSDOSZTRCS-UHFFFAOYSA-N 2 1 453.380 4.976 20 30 JJEDMP CC(C)CC[NH+]1CCC(Cn2c(C(C)C)nnc2N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)CC1 ZINC001359947974 1064699438 /nfs/dbraw/zinc/69/94/38/1064699438.db2.gz QSRAXSNPAMZUFB-UHFFFAOYSA-N 2 1 491.728 4.744 20 30 JJEDMP