smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(C[N@@H+]2CC[C@]3(C2)CCCN(c2cccc[nH+]2)C3)c1 ZINC000096216669 454306903 /nfs/dbraw/zinc/30/69/03/454306903.db2.gz RDWLVYRULNZMBJ-NRFANRHFSA-N 2 2 332.451 3.446 40 30 EGEBLP N#Cc1cccc(C[N@H+]2CC[C@]3(C2)CCCN(c2cccc[nH+]2)C3)c1 ZINC000096216669 454306911 /nfs/dbraw/zinc/30/69/11/454306911.db2.gz RDWLVYRULNZMBJ-NRFANRHFSA-N 2 2 332.451 3.446 40 30 EGEBLP C[NH+](C)CC(C[NH+](C)C)C(=O)C=Cc1ccc(Cl)cc1Cl ZINC000001590145 452670187 /nfs/dbraw/zinc/67/01/87/452670187.db2.gz JVWIODXMDBGIHQ-SOFGYWHQSA-N 2 2 329.271 3.315 40 30 EGEBLP C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3ccsc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055971 454273938 /nfs/dbraw/zinc/27/39/38/454273938.db2.gz DQSQROKNIQYHAM-HKUYNNGSSA-N 2 2 348.512 3.011 40 30 EGEBLP C=CC[N@H+]1C[C@@H]2C[NH+](Cc3ccsc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055971 454273940 /nfs/dbraw/zinc/27/39/40/454273940.db2.gz DQSQROKNIQYHAM-HKUYNNGSSA-N 2 2 348.512 3.011 40 30 EGEBLP C=CC[NH+]1C[C@@H]2C[N@H+](Cc3ccsc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055971 454273942 /nfs/dbraw/zinc/27/39/42/454273942.db2.gz DQSQROKNIQYHAM-HKUYNNGSSA-N 2 2 348.512 3.011 40 30 EGEBLP C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3ccsc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055971 454273944 /nfs/dbraw/zinc/27/39/44/454273944.db2.gz DQSQROKNIQYHAM-HKUYNNGSSA-N 2 2 348.512 3.011 40 30 EGEBLP N#Cc1cccc(C[NH+]2CCC3(C[C@H](Nc4cccc[nH+]4)CO3)CC2)c1 ZINC000096221295 283205955 /nfs/dbraw/zinc/20/59/55/283205955.db2.gz HQFACLBZJAQRCZ-IBGZPJMESA-N 2 2 348.450 3.189 40 30 EGEBLP CC[C@H]([NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1)[C@@H]1CCCO1 ZINC000096493482 454370045 /nfs/dbraw/zinc/37/00/45/454370045.db2.gz HUWBNPBSIJZTMR-PMACEKPBSA-N 2 2 327.472 3.070 40 30 EGEBLP CC[C@@H]([NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1)[C@H]1CCCO1 ZINC000096493488 454369556 /nfs/dbraw/zinc/36/95/56/454369556.db2.gz HUWBNPBSIJZTMR-WOJBJXKFSA-N 2 2 327.472 3.070 40 30 EGEBLP C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3cccs3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055969 454273915 /nfs/dbraw/zinc/27/39/15/454273915.db2.gz DJTVXFAYJVXGSE-LPHOPBHVSA-N 2 2 348.512 3.011 40 30 EGEBLP C=CC[N@H+]1C[C@@H]2C[NH+](Cc3cccs3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055969 454273918 /nfs/dbraw/zinc/27/39/18/454273918.db2.gz DJTVXFAYJVXGSE-LPHOPBHVSA-N 2 2 348.512 3.011 40 30 EGEBLP C=CC[NH+]1C[C@@H]2C[N@H+](Cc3cccs3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055969 454273921 /nfs/dbraw/zinc/27/39/21/454273921.db2.gz DJTVXFAYJVXGSE-LPHOPBHVSA-N 2 2 348.512 3.011 40 30 EGEBLP C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3cccs3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055969 454273923 /nfs/dbraw/zinc/27/39/23/454273923.db2.gz DJTVXFAYJVXGSE-LPHOPBHVSA-N 2 2 348.512 3.011 40 30 EGEBLP C#CC[NH+](Cc1ccccc1)[C@@H]1CC[C@@H]([N@H+](C)Cc2ccccc2)[C@H]1O ZINC000585172049 459831193 /nfs/dbraw/zinc/83/11/93/459831193.db2.gz WIHRTNDXOKXZJW-DNVJHFABSA-N 2 2 348.490 3.146 40 30 EGEBLP C#CC[NH+](Cc1ccccc1)[C@@H]1CC[C@@H]([N@@H+](C)Cc2ccccc2)[C@H]1O ZINC000585172049 459831198 /nfs/dbraw/zinc/83/11/98/459831198.db2.gz WIHRTNDXOKXZJW-DNVJHFABSA-N 2 2 348.490 3.146 40 30 EGEBLP C#CC[N@H+](Cc1ccccc1)[C@@H]1CC[C@@H]([NH+](C)Cc2ccccc2)[C@H]1O ZINC000585172049 459831201 /nfs/dbraw/zinc/83/12/01/459831201.db2.gz WIHRTNDXOKXZJW-DNVJHFABSA-N 2 2 348.490 3.146 40 30 EGEBLP C#CC[N@@H+](Cc1ccccc1)[C@@H]1CC[C@@H]([NH+](C)Cc2ccccc2)[C@H]1O ZINC000585172049 459831205 /nfs/dbraw/zinc/83/12/05/459831205.db2.gz WIHRTNDXOKXZJW-DNVJHFABSA-N 2 2 348.490 3.146 40 30 EGEBLP C[NH+](C)CC(C[NH+](C)C)C(=O)C=Cc1ccc(Cl)cc1Cl ZINC000017142562 453630272 /nfs/dbraw/zinc/63/02/72/453630272.db2.gz JVWIODXMDBGIHQ-VURMDHGXSA-N 2 2 329.271 3.315 40 30 EGEBLP N#Cc1cccc(C[N@@H+]2CC[C@@]3(C2)CCCN(c2cccc[nH+]2)C3)c1 ZINC000096216665 454307052 /nfs/dbraw/zinc/30/70/52/454307052.db2.gz RDWLVYRULNZMBJ-OAQYLSRUSA-N 2 2 332.451 3.446 40 30 EGEBLP N#Cc1cccc(C[N@H+]2CC[C@@]3(C2)CCCN(c2cccc[nH+]2)C3)c1 ZINC000096216665 454307056 /nfs/dbraw/zinc/30/70/56/454307056.db2.gz RDWLVYRULNZMBJ-OAQYLSRUSA-N 2 2 332.451 3.446 40 30 EGEBLP CC[C@H]([NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1)[C@H]1CCCO1 ZINC000096493486 454369420 /nfs/dbraw/zinc/36/94/20/454369420.db2.gz HUWBNPBSIJZTMR-VQTJNVASSA-N 2 2 327.472 3.070 40 30 EGEBLP CC[C@@H]([NH2+]C1CC[NH+](Cc2ccc(C#N)cc2)CC1)[C@@H]1CCCO1 ZINC000096493484 454369606 /nfs/dbraw/zinc/36/96/06/454369606.db2.gz HUWBNPBSIJZTMR-UXHICEINSA-N 2 2 327.472 3.070 40 30 EGEBLP C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2C[NH2+]Cc1cccc(OC(F)(F)F)c1 ZINC000020503759 453666505 /nfs/dbraw/zinc/66/65/05/453666505.db2.gz UTBAUVWDTMPACI-HRCADAONSA-N 2 2 338.373 3.018 40 30 biogenic,in-vitro EGEBLP C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2C[NH2+]Cc1cccc(OC(F)(F)F)c1 ZINC000020503759 453666508 /nfs/dbraw/zinc/66/65/08/453666508.db2.gz UTBAUVWDTMPACI-HRCADAONSA-N 2 2 338.373 3.018 40 30 biogenic,in-vitro EGEBLP N#Cc1cccc(C[NH+]2CCC3(C[C@@H](Nc4cccc[nH+]4)CO3)CC2)c1 ZINC000096221293 454309103 /nfs/dbraw/zinc/30/91/03/454309103.db2.gz HQFACLBZJAQRCZ-LJQANCHMSA-N 2 2 348.450 3.189 40 30 EGEBLP CC(C)[N@H+](C)Cc1cncc2c1CC[NH+](Cc1cccc(C#N)c1)C2 ZINC000096189466 454299666 /nfs/dbraw/zinc/29/96/66/454299666.db2.gz DXSTWPTZQMJPOD-UHFFFAOYSA-N 2 2 334.467 3.352 40 30 EGEBLP CC(C)[N@@H+](C)Cc1cncc2c1CC[NH+](Cc1cccc(C#N)c1)C2 ZINC000096189466 454299668 /nfs/dbraw/zinc/29/96/68/454299668.db2.gz DXSTWPTZQMJPOD-UHFFFAOYSA-N 2 2 334.467 3.352 40 30 EGEBLP CC(C)[NH+](C)Cc1cncc2c1CC[N@H+](Cc1cccc(C#N)c1)C2 ZINC000096189466 454299672 /nfs/dbraw/zinc/29/96/72/454299672.db2.gz DXSTWPTZQMJPOD-UHFFFAOYSA-N 2 2 334.467 3.352 40 30 EGEBLP CC(C)[NH+](C)Cc1cncc2c1CC[N@@H+](Cc1cccc(C#N)c1)C2 ZINC000096189466 454299673 /nfs/dbraw/zinc/29/96/73/454299673.db2.gz DXSTWPTZQMJPOD-UHFFFAOYSA-N 2 2 334.467 3.352 40 30 EGEBLP N#Cc1ccc(C[NH2+]C2CC[NH+](CCC(F)(F)F)CC2)c(F)c1 ZINC000180164287 455143131 /nfs/dbraw/zinc/14/31/31/455143131.db2.gz STWUZVGZLFHDLX-UHFFFAOYSA-N 2 2 329.341 3.204 40 30 EGEBLP COc1ccc2[nH]c([C@H]3CC[N@H+](Cc4cccc(C#N)c4)C3)[nH+]c2c1 ZINC000035446741 213029129 /nfs/dbraw/zinc/02/91/29/213029129.db2.gz NOVKQCMPPSTATN-INIZCTEOSA-N 2 2 332.407 3.433 40 30 biogenic,in-vitro EGEBLP COc1ccc2[nH]c([C@H]3CC[N@@H+](Cc4cccc(C#N)c4)C3)[nH+]c2c1 ZINC000035446741 213029131 /nfs/dbraw/zinc/02/91/31/213029131.db2.gz NOVKQCMPPSTATN-INIZCTEOSA-N 2 2 332.407 3.433 40 30 biogenic,in-vitro EGEBLP