smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(=Cc1ccc(-c2nnn[n-]2)o1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000822796033 946179256 /nfs/dbraw/zinc/17/92/56/946179256.db2.gz KOMIWQBWNAWJLN-UITAMQMPSA-N -1 1 360.160 3.556 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)o1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000822796033 946179266 /nfs/dbraw/zinc/17/92/66/946179266.db2.gz KOMIWQBWNAWJLN-UITAMQMPSA-N -1 1 360.160 3.556 20 50 FHGDMM N#CC(=Cc1ccc(-c2nnn[n-]2)o1)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000822796059 946179789 /nfs/dbraw/zinc/17/97/89/946179789.db2.gz LKWQMTFJEKVDAJ-NTUHNPAUSA-N -1 1 371.385 3.519 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)o1)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000822796059 946179799 /nfs/dbraw/zinc/17/97/99/946179799.db2.gz LKWQMTFJEKVDAJ-NTUHNPAUSA-N -1 1 371.385 3.519 20 50 FHGDMM CCCn1c(C)cc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)s2)c1C ZINC000821142067 945640972 /nfs/dbraw/zinc/64/09/72/945640972.db2.gz CUKPDSHHFGPXTD-LCYFTJDESA-N -1 1 366.450 3.546 20 50 FHGDMM Cc1ccc(-c2csc(C(C#N)=Cc3ccc(-c4nnn[n-]4)o3)n2)cc1 ZINC000822214123 945998889 /nfs/dbraw/zinc/99/88/89/945998889.db2.gz QJIPVYHEXONUIZ-MDWZMJQESA-N -1 1 360.402 3.956 20 50 FHGDMM Cc1ccc(-c2csc(C(C#N)=Cc3ccc(-c4nn[n-]n4)o3)n2)cc1 ZINC000822214123 945998893 /nfs/dbraw/zinc/99/88/93/945998893.db2.gz QJIPVYHEXONUIZ-MDWZMJQESA-N -1 1 360.402 3.956 20 50 FHGDMM CC[C@H](C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)cc1 ZINC000820882376 945582352 /nfs/dbraw/zinc/58/23/52/945582352.db2.gz QFXUEAQQTWPHOD-GVIGZQTCSA-N -1 1 362.393 3.519 20 50 FHGDMM CC[C@H](C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)cc1 ZINC000820882376 945582355 /nfs/dbraw/zinc/58/23/55/945582355.db2.gz QFXUEAQQTWPHOD-GVIGZQTCSA-N -1 1 362.393 3.519 20 50 FHGDMM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000822009758 945918286 /nfs/dbraw/zinc/91/82/86/945918286.db2.gz DUQYYUUBDOECBC-FLIBITNWSA-N -1 1 360.402 3.508 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)c1ccc(F)c(Cl)c1 ZINC000826379448 608288884 /nfs/dbraw/zinc/28/88/84/608288884.db2.gz RXMODYPHMZNQBZ-WEVVVXLNSA-N -1 1 359.773 3.511 20 50 FHGDMM N#CC(=Cc1ccc(-c2nnn[n-]2)o1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000822796034 946179230 /nfs/dbraw/zinc/17/92/30/946179230.db2.gz KOMIWQBWNAWJLN-WEVVVXLNSA-N -1 1 360.160 3.556 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)o1)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000822796034 946179237 /nfs/dbraw/zinc/17/92/37/946179237.db2.gz KOMIWQBWNAWJLN-WEVVVXLNSA-N -1 1 360.160 3.556 20 50 FHGDMM Cc1ccc2c(C(=O)C(C#N)=Cc3ccc(-c4nn[n-]n4)s3)c[nH]c2c1 ZINC000822274607 946038605 /nfs/dbraw/zinc/03/86/05/946038605.db2.gz CMCHOCMZJFFKRF-YRNVUSSQSA-N -1 1 360.402 3.508 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1nc2ccccc2n1C(F)F ZINC000822796243 946182471 /nfs/dbraw/zinc/18/24/71/946182471.db2.gz NJPKRSKHXSBXCJ-VQHVLOKHSA-N -1 1 369.360 3.737 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1nc2cc(F)ccc2s1 ZINC000822796646 946186028 /nfs/dbraw/zinc/18/60/28/946186028.db2.gz UEJJUDVCPXNZLI-VMPITWQZSA-N -1 1 354.395 3.741 20 50 FHGDMM Cc1ccc2c(C(=O)C(C#N)=Cc3ccc(-c4nn[n-]n4)s3)c[nH]c2c1 ZINC000822274606 946039806 /nfs/dbraw/zinc/03/98/06/946039806.db2.gz CMCHOCMZJFFKRF-XFFZJAGNSA-N -1 1 360.402 3.508 20 50 FHGDMM CC[C@@H](C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)cc1 ZINC000820882377 945580931 /nfs/dbraw/zinc/58/09/31/945580931.db2.gz QFXUEAQQTWPHOD-HLVNSREUSA-N -1 1 362.393 3.519 20 50 FHGDMM CC[C@@H](C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)cc1 ZINC000820882377 945580939 /nfs/dbraw/zinc/58/09/39/945580939.db2.gz QFXUEAQQTWPHOD-HLVNSREUSA-N -1 1 362.393 3.519 20 50 FHGDMM Cc1ccc(-c2csc(C(C#N)=Cc3ccc(-c4nnn[n-]4)o3)n2)cc1 ZINC000822214122 945999053 /nfs/dbraw/zinc/99/90/53/945999053.db2.gz QJIPVYHEXONUIZ-JYRVWZFOSA-N -1 1 360.402 3.956 20 50 FHGDMM Cc1ccc(-c2csc(C(C#N)=Cc3ccc(-c4nn[n-]n4)o3)n2)cc1 ZINC000822214122 945999058 /nfs/dbraw/zinc/99/90/58/945999058.db2.gz QJIPVYHEXONUIZ-JYRVWZFOSA-N -1 1 360.402 3.956 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)c1ccc(Cl)cc1F ZINC000826379056 608288740 /nfs/dbraw/zinc/28/87/40/608288740.db2.gz HZDYZXVVWZXGHN-YVMONPNESA-N -1 1 359.773 3.511 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)Nc1cccc2ccccc21 ZINC000822796479 946185577 /nfs/dbraw/zinc/18/55/77/946185577.db2.gz SIDYNOXQCDKDAS-RAXLEYEMSA-N -1 1 372.413 3.627 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1nc2cc(F)ccc2s1 ZINC000822796647 946185819 /nfs/dbraw/zinc/18/58/19/946185819.db2.gz UEJJUDVCPXNZLI-YVMONPNESA-N -1 1 354.395 3.741 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1nc(-c2ccncc2)cs1 ZINC000822796683 946187490 /nfs/dbraw/zinc/18/74/90/946187490.db2.gz VRHIQLWICBZTLQ-XFFZJAGNSA-N -1 1 363.431 3.511 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)c1ccc(Cl)cc1F ZINC000826379055 608288854 /nfs/dbraw/zinc/28/88/54/608288854.db2.gz HZDYZXVVWZXGHN-VMPITWQZSA-N -1 1 359.773 3.511 20 50 FHGDMM CC[C@@H](C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)cc1 ZINC000820882379 945582612 /nfs/dbraw/zinc/58/26/12/945582612.db2.gz QFXUEAQQTWPHOD-XTCQQWIJSA-N -1 1 362.393 3.519 20 50 FHGDMM CC[C@@H](C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)cc1 ZINC000820882379 945582618 /nfs/dbraw/zinc/58/26/18/945582618.db2.gz QFXUEAQQTWPHOD-XTCQQWIJSA-N -1 1 362.393 3.519 20 50 FHGDMM CCCn1c(C)cc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)s2)c1C ZINC000821142069 945640527 /nfs/dbraw/zinc/64/05/27/945640527.db2.gz CUKPDSHHFGPXTD-UKTHLTGXSA-N -1 1 366.450 3.546 20 50 FHGDMM N#CC(=Cc1ccc(-c2nnn[n-]2)o1)C(=O)c1c(Cl)cccc1Cl ZINC000822795693 946176706 /nfs/dbraw/zinc/17/67/06/946176706.db2.gz FVZWZMNWGNGTAS-VURMDHGXSA-N -1 1 360.160 3.556 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)o1)C(=O)c1c(Cl)cccc1Cl ZINC000822795693 946176710 /nfs/dbraw/zinc/17/67/10/946176710.db2.gz FVZWZMNWGNGTAS-VURMDHGXSA-N -1 1 360.160 3.556 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1nc2ccccc2n1C(F)F ZINC000822796242 946182059 /nfs/dbraw/zinc/18/20/59/946182059.db2.gz NJPKRSKHXSBXCJ-CLFYSBASSA-N -1 1 369.360 3.737 20 50 FHGDMM CC[C@H](C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)o2)cc1 ZINC000820882378 945582494 /nfs/dbraw/zinc/58/24/94/945582494.db2.gz QFXUEAQQTWPHOD-LQELWAHVSA-N -1 1 362.393 3.519 20 50 FHGDMM CC[C@H](C)c1ccc(NC(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)o2)cc1 ZINC000820882378 945582501 /nfs/dbraw/zinc/58/25/01/945582501.db2.gz QFXUEAQQTWPHOD-LQELWAHVSA-N -1 1 362.393 3.519 20 50 FHGDMM N#CC(=Cc1ccc(-c2nnn[n-]2)o1)C(=O)c1c(Cl)cccc1Cl ZINC000822795690 946176950 /nfs/dbraw/zinc/17/69/50/946176950.db2.gz FVZWZMNWGNGTAS-SOFGYWHQSA-N -1 1 360.160 3.556 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)o1)C(=O)c1c(Cl)cccc1Cl ZINC000822795690 946176957 /nfs/dbraw/zinc/17/69/57/946176957.db2.gz FVZWZMNWGNGTAS-SOFGYWHQSA-N -1 1 360.160 3.556 20 50 FHGDMM N#CC(=Cc1ccc(-c2nnn[n-]2)o1)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000822796060 946180336 /nfs/dbraw/zinc/18/03/36/946180336.db2.gz LKWQMTFJEKVDAJ-QPEQYQDCSA-N -1 1 371.385 3.519 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)o1)c1nc(-c2ccc(C#N)cc2)cs1 ZINC000822796060 946180344 /nfs/dbraw/zinc/18/03/44/946180344.db2.gz LKWQMTFJEKVDAJ-QPEQYQDCSA-N -1 1 371.385 3.519 20 50 FHGDMM Cc1[nH]c2ccccc2c1C(=O)C(C#N)=Cc1ccc(-c2nn[n-]n2)s1 ZINC000822009754 945917426 /nfs/dbraw/zinc/91/74/26/945917426.db2.gz DUQYYUUBDOECBC-DHZHZOJOSA-N -1 1 360.402 3.508 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)Nc1cccc2ccccc21 ZINC000822796478 946185035 /nfs/dbraw/zinc/18/50/35/946185035.db2.gz SIDYNOXQCDKDAS-JLHYYAGUSA-N -1 1 372.413 3.627 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)C(=O)c1ccc(F)c(Cl)c1 ZINC000826379447 608288624 /nfs/dbraw/zinc/28/86/24/608288624.db2.gz RXMODYPHMZNQBZ-UITAMQMPSA-N -1 1 359.773 3.511 20 50 FHGDMM N#CC(=Cc1ccc(-c2nn[n-]n2)s1)c1nc(-c2ccncc2)cs1 ZINC000822796684 946187966 /nfs/dbraw/zinc/18/79/66/946187966.db2.gz VRHIQLWICBZTLQ-YRNVUSSQSA-N -1 1 363.431 3.511 20 50 FHGDMM