smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC001295527116 1063564769 /nfs/dbraw/zinc/56/47/69/1063564769.db2.gz CUFUQBMAPFGBHA-UGKGYDQZSA-N 2 1 471.606 2.742 20 5 JFBDMP CC(C)[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC001291290158 1063663207 /nfs/dbraw/zinc/66/32/07/1063663207.db2.gz VRFNLTLLNFZVJG-BGYRXZFFSA-N 2 1 471.606 2.883 20 5 JFBDMP CC[N@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[NH+](C)C(C)(C)C2)C[C@@H]1C ZINC001295979639 1064027629 /nfs/dbraw/zinc/02/76/29/1064027629.db2.gz WTRQTCPXXZHTOK-VQTJNVASSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[N@H+](C)C(C)(C)C2)C[C@@H]1C ZINC001295979639 1064027636 /nfs/dbraw/zinc/02/76/36/1064027636.db2.gz WTRQTCPXXZHTOK-VQTJNVASSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[N@@H+](C)C(C)(C)C2)C[C@@H]1C ZINC001295979639 1064027640 /nfs/dbraw/zinc/02/76/40/1064027640.db2.gz WTRQTCPXXZHTOK-VQTJNVASSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C)C(C)(C)C2)C[C@@H]1C ZINC001295979639 1064027646 /nfs/dbraw/zinc/02/76/46/1064027646.db2.gz WTRQTCPXXZHTOK-VQTJNVASSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C)C(C)(C)C2)C[C@@H]1C ZINC001295979639 1064027652 /nfs/dbraw/zinc/02/76/52/1064027652.db2.gz WTRQTCPXXZHTOK-VQTJNVASSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@@H+]2CCN(C)C(C)(C)C2)C[C@@H]1C ZINC001295979639 1064027656 /nfs/dbraw/zinc/02/76/56/1064027656.db2.gz WTRQTCPXXZHTOK-VQTJNVASSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@H+]2CCN(C)C(C)(C)C2)C[C@@H]1C ZINC001295979639 1064027658 /nfs/dbraw/zinc/02/76/58/1064027658.db2.gz WTRQTCPXXZHTOK-VQTJNVASSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[NH+](C)C(C)(C)C2)C[C@H]1C ZINC001295979640 1064028066 /nfs/dbraw/zinc/02/80/66/1064028066.db2.gz WTRQTCPXXZHTOK-WOJBJXKFSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[N@H+](C)C(C)(C)C2)C[C@H]1C ZINC001295979640 1064028069 /nfs/dbraw/zinc/02/80/69/1064028069.db2.gz WTRQTCPXXZHTOK-WOJBJXKFSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[N@@H+](C)C(C)(C)C2)C[C@H]1C ZINC001295979640 1064028077 /nfs/dbraw/zinc/02/80/77/1064028077.db2.gz WTRQTCPXXZHTOK-WOJBJXKFSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C)C(C)(C)C2)C[C@H]1C ZINC001295979640 1064028080 /nfs/dbraw/zinc/02/80/80/1064028080.db2.gz WTRQTCPXXZHTOK-WOJBJXKFSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@H+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C)C(C)(C)C2)C[C@H]1C ZINC001295979640 1064028087 /nfs/dbraw/zinc/02/80/87/1064028087.db2.gz WTRQTCPXXZHTOK-WOJBJXKFSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@@H+]2CCN(C)C(C)(C)C2)C[C@H]1C ZINC001295979640 1064028096 /nfs/dbraw/zinc/02/80/96/1064028096.db2.gz WTRQTCPXXZHTOK-WOJBJXKFSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@H+]2CCN(C)C(C)(C)C2)C[C@H]1C ZINC001295979640 1064028104 /nfs/dbraw/zinc/02/81/04/1064028104.db2.gz WTRQTCPXXZHTOK-WOJBJXKFSA-N 2 1 484.649 2.798 20 5 JFBDMP CCN1CC[NH+](C[C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@@H+](CC)[C@@H](C)C2)CC1 ZINC001296183500 1064328166 /nfs/dbraw/zinc/32/81/66/1064328166.db2.gz DOKMRKISJSDYLX-RTWAWAEBSA-N 2 1 484.649 2.657 20 5 JFBDMP CC(C)C[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2CCN(CC[NH+](C)C)CC2)CC1 ZINC001287751747 1063078867 /nfs/dbraw/zinc/07/88/67/1063078867.db2.gz SCVYKNVRDGXVJR-UHFFFAOYSA-N 2 1 498.676 2.905 20 5 JFBDMP CC[NH+](CC)CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC001295527114 1063564816 /nfs/dbraw/zinc/56/48/16/1063564816.db2.gz CUFUQBMAPFGBHA-KNQAVFIVSA-N 2 1 471.606 2.742 20 5 JFBDMP CC[N@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[NH+](C)C(C)(C)C2)C[C@H]1C ZINC001295979638 1064027542 /nfs/dbraw/zinc/02/75/42/1064027542.db2.gz WTRQTCPXXZHTOK-UXHICEINSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[N@H+](C)C(C)(C)C2)C[C@H]1C ZINC001295979638 1064027551 /nfs/dbraw/zinc/02/75/51/1064027551.db2.gz WTRQTCPXXZHTOK-UXHICEINSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[N@@H+](C)C(C)(C)C2)C[C@H]1C ZINC001295979638 1064027555 /nfs/dbraw/zinc/02/75/55/1064027555.db2.gz WTRQTCPXXZHTOK-UXHICEINSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C)C(C)(C)C2)C[C@H]1C ZINC001295979638 1064027560 /nfs/dbraw/zinc/02/75/60/1064027560.db2.gz WTRQTCPXXZHTOK-UXHICEINSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C)C(C)(C)C2)C[C@H]1C ZINC001295979638 1064027563 /nfs/dbraw/zinc/02/75/63/1064027563.db2.gz WTRQTCPXXZHTOK-UXHICEINSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@@H+]2CCN(C)C(C)(C)C2)C[C@H]1C ZINC001295979638 1064027567 /nfs/dbraw/zinc/02/75/67/1064027567.db2.gz WTRQTCPXXZHTOK-UXHICEINSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@H+]2CCN(C)C(C)(C)C2)C[C@H]1C ZINC001295979638 1064027571 /nfs/dbraw/zinc/02/75/71/1064027571.db2.gz WTRQTCPXXZHTOK-UXHICEINSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+](CC)CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1C[C@@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC001295527113 1063564844 /nfs/dbraw/zinc/56/48/44/1063564844.db2.gz CUFUQBMAPFGBHA-DENIHFKCSA-N 2 1 471.606 2.742 20 5 JFBDMP CC[N@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[NH+](C)C(C)(C)C2)C[C@@H]1C ZINC001295979637 1064027483 /nfs/dbraw/zinc/02/74/83/1064027483.db2.gz WTRQTCPXXZHTOK-PMACEKPBSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[N@H+](C)C(C)(C)C2)C[C@@H]1C ZINC001295979637 1064027488 /nfs/dbraw/zinc/02/74/88/1064027488.db2.gz WTRQTCPXXZHTOK-PMACEKPBSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CCN2CC[N@@H+](C)C(C)(C)C2)C[C@@H]1C ZINC001295979637 1064027494 /nfs/dbraw/zinc/02/74/94/1064027494.db2.gz WTRQTCPXXZHTOK-PMACEKPBSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C)C(C)(C)C2)C[C@@H]1C ZINC001295979637 1064027500 /nfs/dbraw/zinc/02/75/00/1064027500.db2.gz WTRQTCPXXZHTOK-PMACEKPBSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[N@H+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[NH+]2CCN(C)C(C)(C)C2)C[C@@H]1C ZINC001295979637 1064027506 /nfs/dbraw/zinc/02/75/06/1064027506.db2.gz WTRQTCPXXZHTOK-PMACEKPBSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@@H+]2CCN(C)C(C)(C)C2)C[C@@H]1C ZINC001295979637 1064027511 /nfs/dbraw/zinc/02/75/11/1064027511.db2.gz WTRQTCPXXZHTOK-PMACEKPBSA-N 2 1 484.649 2.798 20 5 JFBDMP CC[NH+]1C[C@H](C)N(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC[N@H+]2CCN(C)C(C)(C)C2)C[C@@H]1C ZINC001295979637 1064027514 /nfs/dbraw/zinc/02/75/14/1064027514.db2.gz WTRQTCPXXZHTOK-PMACEKPBSA-N 2 1 484.649 2.798 20 5 JFBDMP CCN1CC[NH+](C[C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@@H+](CC)[C@H](C)C2)CC1 ZINC001296183498 1064328091 /nfs/dbraw/zinc/32/80/91/1064328091.db2.gz DOKMRKISJSDYLX-LEWJYISDSA-N 2 1 484.649 2.657 20 5 JFBDMP CCN1CC[NH+](C[C@@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@@H+](CC)[C@H](C)C2)CC1 ZINC001296183499 1064328247 /nfs/dbraw/zinc/32/82/47/1064328247.db2.gz DOKMRKISJSDYLX-NHCUHLMSSA-N 2 1 484.649 2.657 20 5 JFBDMP CC[NH+](CC)CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC001295527115 1063564713 /nfs/dbraw/zinc/56/47/13/1063564713.db2.gz CUFUQBMAPFGBHA-SIKLNZKXSA-N 2 1 471.606 2.742 20 5 JFBDMP CC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2(O)CC[NH+](C(C)C)CC2)C[C@H]1C ZINC001296144599 1064253985 /nfs/dbraw/zinc/25/39/85/1064253985.db2.gz BCVVFZTZCHQVBU-LJQANCHMSA-N 2 1 471.606 2.619 20 5 JFBDMP CCCC[N@H+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@](C)([NH+]2CCOCC2)C1 ZINC001294216857 1061725890 /nfs/dbraw/zinc/72/58/90/1061725890.db2.gz JBCXRMWZKSHJLC-DEOSSOPVSA-N 2 1 471.606 2.886 20 5 JFBDMP CCCC[N@@H+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@](C)([NH+]2CCOCC2)C1 ZINC001294216857 1061725910 /nfs/dbraw/zinc/72/59/10/1061725910.db2.gz JBCXRMWZKSHJLC-DEOSSOPVSA-N 2 1 471.606 2.886 20 5 JFBDMP CC(C)(C)[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@H]2CCC[N@H+]2CCCO)CC1 ZINC001287042735 1062013505 /nfs/dbraw/zinc/01/35/05/1062013505.db2.gz FJZWYNWRHZTSFK-OAQYLSRUSA-N 2 1 471.606 2.621 20 5 JFBDMP CCN1CC[NH+](C[C@H](C)Cn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CC[N@@H+](CC)[C@@H](C)C2)CC1 ZINC001296183501 1064328498 /nfs/dbraw/zinc/32/84/98/1064328498.db2.gz DOKMRKISJSDYLX-SFTDATJTSA-N 2 1 484.649 2.657 20 5 JFBDMP CCCC[N@H+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@@](C)([NH+]2CCOCC2)C1 ZINC001294216858 1061725658 /nfs/dbraw/zinc/72/56/58/1061725658.db2.gz JBCXRMWZKSHJLC-XMMPIXPASA-N 2 1 471.606 2.886 20 5 JFBDMP CCCC[N@@H+](C)CCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CC[C@@](C)([NH+]2CCOCC2)C1 ZINC001294216858 1061725683 /nfs/dbraw/zinc/72/56/83/1061725683.db2.gz JBCXRMWZKSHJLC-XMMPIXPASA-N 2 1 471.606 2.886 20 5 JFBDMP CC(C)(C)[NH+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@H]2CCC[N@H+]2CCCO)CC1 ZINC001287042734 1062013610 /nfs/dbraw/zinc/01/36/10/1062013610.db2.gz FJZWYNWRHZTSFK-NRFANRHFSA-N 2 1 471.606 2.621 20 5 JFBDMP CC[N@H+]1CCN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2CC2(O)CC[NH+](C(C)C)CC2)C[C@@H]1C ZINC001296144598 1064253961 /nfs/dbraw/zinc/25/39/61/1064253961.db2.gz BCVVFZTZCHQVBU-IBGZPJMESA-N 2 1 471.606 2.619 20 5 JFBDMP