smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(SCc2[nH+]ccn2C2CC2)nnc1C1CC[NH2+]CC1 ZINC000426428751 534445078 /nfs/dbraw/zinc/44/50/78/534445078.db2.gz JDKIHZZQERJNED-UHFFFAOYSA-N 2 2 344.488 2.755 50 30 EFEALP N#Cc1c(N)nc2c(c1-c1ccc(-n3cc[nH+]c3)cc1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071614578 283077725 /nfs/dbraw/zinc/07/77/25/283077725.db2.gz QNIQCNYAIWKZRM-XJKSGUPXSA-N 2 2 342.406 2.737 50 30 EFEALP N#C[C@H]1CCC[N@H+](Cc2ccc(OCCC[NH+]3CCOCC3)cc2)C1 ZINC000215929704 474139674 /nfs/dbraw/zinc/13/96/74/474139674.db2.gz RZQNFDJVGFWTMT-LJQANCHMSA-N 2 2 343.471 2.523 50 30 EFEALP N#C[C@H]1CCC[N@@H+](Cc2ccc(OCCC[NH+]3CCOCC3)cc2)C1 ZINC000215929704 474139680 /nfs/dbraw/zinc/13/96/80/474139680.db2.gz RZQNFDJVGFWTMT-LJQANCHMSA-N 2 2 343.471 2.523 50 30 EFEALP Cc1c(C[N@H+]2CCCC[C@H]2CCc2[nH+]ccn2C)cc(C#N)n1C ZINC000077406866 203385947 /nfs/dbraw/zinc/38/59/47/203385947.db2.gz AQSVCQMTTAXKES-KRWDZBQOSA-N 2 2 325.460 2.926 50 30 EFEALP Cc1c(C[N@@H+]2CCCC[C@H]2CCc2[nH+]ccn2C)cc(C#N)n1C ZINC000077406866 203385949 /nfs/dbraw/zinc/38/59/49/203385949.db2.gz AQSVCQMTTAXKES-KRWDZBQOSA-N 2 2 325.460 2.926 50 30 EFEALP C[NH+]1CCN(c2ccc(C=[NH+]Nc3ccccc3)cc2[N+](=O)[O-])CC1 ZINC000004046445 471458589 /nfs/dbraw/zinc/45/85/89/471458589.db2.gz GDSQRWYCHIOQTJ-XMHGGMMESA-N 2 2 339.399 2.793 50 30 EFEALP Cc1cc(/[NH+]=C/N2CC[NH+](C)CC2)n2c3ccccc3nc2c1C#N ZINC000097944941 472510589 /nfs/dbraw/zinc/51/05/89/472510589.db2.gz KAZKACBHYUXCST-FYJGNVAPSA-N 2 2 332.411 2.575 50 30 EFEALP CCn1cc(C[N@H+](Cc2cccnc2)C2CC[NH+](C)CC2)cc1C#N ZINC000072156818 216047115 /nfs/dbraw/zinc/04/71/15/216047115.db2.gz GQLGFPMXWNYUHC-UHFFFAOYSA-N 2 2 337.471 2.871 50 30 EFEALP CCn1cc(C[N@@H+](Cc2cccnc2)C2CC[NH+](C)CC2)cc1C#N ZINC000072156818 216047117 /nfs/dbraw/zinc/04/71/17/216047117.db2.gz GQLGFPMXWNYUHC-UHFFFAOYSA-N 2 2 337.471 2.871 50 30 EFEALP C[NH+](C)C[C@@]1(O)CCC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000072453905 216241675 /nfs/dbraw/zinc/24/16/75/216241675.db2.gz CYFHHUWLXXYBQU-FQEVSTJZSA-N 2 2 339.439 2.707 50 30 EFEALP C[NH+](C)C[C@@]1(O)CCC[N@@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000072453905 216241678 /nfs/dbraw/zinc/24/16/78/216241678.db2.gz CYFHHUWLXXYBQU-FQEVSTJZSA-N 2 2 339.439 2.707 50 30 EFEALP COc1ccc([C@@H]2NC(=[NH2+])NC(Nc3ccc(Cl)cc3)=[NH+]2)cc1 ZINC000003077722 471432406 /nfs/dbraw/zinc/43/24/06/471432406.db2.gz RFBGTHIOWPRFRD-CQSZACIVSA-N 2 2 329.791 2.752 50 30 EFEALP [NH2+]=C1NC(Nc2ccc(Br)cc2)=[NH+]C2(CCCCC2)N1 ZINC000008688054 471698292 /nfs/dbraw/zinc/69/82/92/471698292.db2.gz DNAPJUXHSDUKFZ-UHFFFAOYSA-N 2 2 336.237 2.605 50 30 aggregator EFEALP C=CCn1c2ccc(C)cc2cc(C[NH2+]CCCn2cc[nH+]c2)c1=O ZINC000012151079 1265066580 /nfs/dbraw/zinc/06/65/80/1265066580.db2.gz MGRHCSIRKMQVJU-UHFFFAOYSA-N 2 2 336.439 2.872 50 30 EFEALP CC1(C#N)CC[NH+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000215082153 474137603 /nfs/dbraw/zinc/13/76/03/474137603.db2.gz DPEBXYMVVJYMDR-UHFFFAOYSA-N 2 2 343.471 2.523 50 30 EFEALP N#C[C@@H]1CCC[N@H+](Cc2ccc(OCCC[NH+]3CCOCC3)cc2)C1 ZINC000215929750 474139745 /nfs/dbraw/zinc/13/97/45/474139745.db2.gz RZQNFDJVGFWTMT-IBGZPJMESA-N 2 2 343.471 2.523 50 30 EFEALP N#C[C@@H]1CCC[N@@H+](Cc2ccc(OCCC[NH+]3CCOCC3)cc2)C1 ZINC000215929750 474139749 /nfs/dbraw/zinc/13/97/49/474139749.db2.gz RZQNFDJVGFWTMT-IBGZPJMESA-N 2 2 343.471 2.523 50 30 EFEALP Cc1cc(C)c(C#N)c(N[C@@H]2CCC[N@@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000072429598 203223384 /nfs/dbraw/zinc/22/33/84/203223384.db2.gz MPRVFJDVMJHDBI-MRXNPFEDSA-N 2 2 327.476 2.541 50 30 EFEALP Cc1cc(C)c(C#N)c(N[C@@H]2CCC[N@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000072429598 203223385 /nfs/dbraw/zinc/22/33/85/203223385.db2.gz MPRVFJDVMJHDBI-MRXNPFEDSA-N 2 2 327.476 2.541 50 30 EFEALP Cc1c(C[N@H+]2CCCC[C@@H]2CCc2[nH+]ccn2C)cc(C#N)n1C ZINC000077406865 203386579 /nfs/dbraw/zinc/38/65/79/203386579.db2.gz AQSVCQMTTAXKES-QGZVFWFLSA-N 2 2 325.460 2.926 50 30 EFEALP Cc1c(C[N@@H+]2CCCC[C@@H]2CCc2[nH+]ccn2C)cc(C#N)n1C ZINC000077406865 203386581 /nfs/dbraw/zinc/38/65/81/203386581.db2.gz AQSVCQMTTAXKES-QGZVFWFLSA-N 2 2 325.460 2.926 50 30 EFEALP COc1ccc([C@H]2NC(=[NH2+])NC(Nc3ccc(Cl)cc3)=[NH+]2)cc1 ZINC000003077723 471432056 /nfs/dbraw/zinc/43/20/56/471432056.db2.gz RFBGTHIOWPRFRD-AWEZNQCLSA-N 2 2 329.791 2.752 50 30 EFEALP CC1(C)Cc2c(C#N)c(/[NH+]=C/N3CCOCC3)sc2C(C)(C)[NH2+]1 ZINC000013113850 471816478 /nfs/dbraw/zinc/81/64/78/471816478.db2.gz DDUSAGRCHSZJGP-YBFXNURJSA-N 2 2 332.473 2.771 50 30 EFEALP O[C@@]1(C[N@H+](CC#Cc2ccccc2)C2CC2)CCC[NH+]2CCCC[C@@H]21 ZINC000063883605 472824896 /nfs/dbraw/zinc/82/48/96/472824896.db2.gz WQWJUGQLWRRFTH-FGZHOGPDSA-N 2 2 338.495 2.882 50 30 EFEALP O[C@@]1(C[N@@H+](CC#Cc2ccccc2)C2CC2)CCC[NH+]2CCCC[C@@H]21 ZINC000063883605 472824899 /nfs/dbraw/zinc/82/48/99/472824899.db2.gz WQWJUGQLWRRFTH-FGZHOGPDSA-N 2 2 338.495 2.882 50 30 EFEALP O[C@@]1(C[NH+](CC#Cc2ccccc2)C2CC2)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063883605 472824905 /nfs/dbraw/zinc/82/49/05/472824905.db2.gz WQWJUGQLWRRFTH-FGZHOGPDSA-N 2 2 338.495 2.882 50 30 EFEALP O[C@@]1(C[NH+](CC#Cc2ccccc2)C2CC2)CCC[N@H+]2CCCC[C@@H]21 ZINC000063883605 472824909 /nfs/dbraw/zinc/82/49/09/472824909.db2.gz WQWJUGQLWRRFTH-FGZHOGPDSA-N 2 2 338.495 2.882 50 30 EFEALP CN(C)/C=[NH+]/c1ncc2c3ccccc3n(CC[NH+](C)C)c2c1C#N ZINC000004082815 210115367 /nfs/dbraw/zinc/11/53/67/210115367.db2.gz YITHKOBKHNYAFH-LPYMAVHISA-N 2 2 334.427 2.844 50 30 EFEALP CN(C)C=[NH+]c1ncc2c3ccccc3n(CC[NH+](C)C)c2c1C#N ZINC000013115952 471816570 /nfs/dbraw/zinc/81/65/70/471816570.db2.gz YITHKOBKHNYAFH-UHFFFAOYSA-N 2 2 334.427 2.844 50 30 EFEALP Cc1cc(C)c(C#N)c(N[C@H]2CCC[N@@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000072429600 216222659 /nfs/dbraw/zinc/22/26/59/216222659.db2.gz MPRVFJDVMJHDBI-INIZCTEOSA-N 2 2 327.476 2.541 50 30 EFEALP Cc1cc(C)c(C#N)c(N[C@H]2CCC[N@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000072429600 216222662 /nfs/dbraw/zinc/22/26/62/216222662.db2.gz MPRVFJDVMJHDBI-INIZCTEOSA-N 2 2 327.476 2.541 50 30 EFEALP C=CCNC(=O)CC[N@@H+]1CCC[C@H](Cc2[nH]c3ccccc3[nH+]2)C1 ZINC000252500121 258015012 /nfs/dbraw/zinc/01/50/12/258015012.db2.gz SNIBFIUMDKLCKK-OAHLLOKOSA-N 2 2 326.444 2.510 50 30 EFEALP C=CCNC(=O)CC[N@H+]1CCC[C@H](Cc2[nH]c3ccccc3[nH+]2)C1 ZINC000252500121 258015014 /nfs/dbraw/zinc/01/50/14/258015014.db2.gz SNIBFIUMDKLCKK-OAHLLOKOSA-N 2 2 326.444 2.510 50 30 EFEALP C[NH+]1CCN(/C=[NH+]/c2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)CC1 ZINC000004994655 471483003 /nfs/dbraw/zinc/48/30/03/471483003.db2.gz XZYJVXLRQLSGEW-UDWIEESQSA-N 3 2 345.516 2.686 50 30 EFEALP C[NH+](C)C[C@H]1COCC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000215148838 474137817 /nfs/dbraw/zinc/13/78/17/474137817.db2.gz YBCHOZJJHFJYLS-MRXNPFEDSA-N 2 2 339.439 2.828 50 30 EFEALP C[NH+](C)C[C@H]1COCC[N@@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000215148838 474137825 /nfs/dbraw/zinc/13/78/25/474137825.db2.gz YBCHOZJJHFJYLS-MRXNPFEDSA-N 2 2 339.439 2.828 50 30 EFEALP C=CCNC(=O)CC[NH+]1CCC(c2[nH]c3ccc(C)cc3[nH+]2)CC1 ZINC000252500745 474682818 /nfs/dbraw/zinc/68/28/18/474682818.db2.gz TUWXBPSRPYYJIA-UHFFFAOYSA-N 2 2 326.444 2.743 50 30 EFEALP C[NH+](C)C[C@]1(O)CCC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000072453904 203227260 /nfs/dbraw/zinc/22/72/60/203227260.db2.gz CYFHHUWLXXYBQU-HXUWFJFHSA-N 2 2 339.439 2.707 50 30 EFEALP C[NH+](C)C[C@]1(O)CCC[N@@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000072453904 203227264 /nfs/dbraw/zinc/22/72/64/203227264.db2.gz CYFHHUWLXXYBQU-HXUWFJFHSA-N 2 2 339.439 2.707 50 30 EFEALP C=CCn1c(SCCc2cccc(C)[nH+]2)nnc1C1CC[NH2+]CC1 ZINC000426390032 247273871 /nfs/dbraw/zinc/27/38/71/247273871.db2.gz ZYWXMFCRGGTBDH-UHFFFAOYSA-N 2 2 343.500 2.969 50 30 EFEALP C[NH+](C)C[C@@H]1COCC[N@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000215148888 535949036 /nfs/dbraw/zinc/94/90/36/535949036.db2.gz YBCHOZJJHFJYLS-INIZCTEOSA-N 2 2 339.439 2.828 50 30 EFEALP C[NH+](C)C[C@@H]1COCC[N@@H+](Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000215148888 535949041 /nfs/dbraw/zinc/94/90/41/535949041.db2.gz YBCHOZJJHFJYLS-INIZCTEOSA-N 2 2 339.439 2.828 50 30 EFEALP C=CCNC(=O)CC[N@@H+]1CCC[C@@H](Cc2[nH]c3ccccc3[nH+]2)C1 ZINC000252500120 258015349 /nfs/dbraw/zinc/01/53/49/258015349.db2.gz SNIBFIUMDKLCKK-HNNXBMFYSA-N 2 2 326.444 2.510 50 30 EFEALP C=CCNC(=O)CC[N@H+]1CCC[C@@H](Cc2[nH]c3ccccc3[nH+]2)C1 ZINC000252500120 258015350 /nfs/dbraw/zinc/01/53/50/258015350.db2.gz SNIBFIUMDKLCKK-HNNXBMFYSA-N 2 2 326.444 2.510 50 30 EFEALP CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](Cn3cc[nH+]c3)C2)cc1 ZINC000820608318 1264799354 /nfs/dbraw/zinc/79/93/54/1264799354.db2.gz RAFKAFQWPPAOJS-FQEVSTJZSA-N 2 2 337.467 2.918 50 30 EFEALP CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@H](Cn3cc[nH+]c3)C2)cc1 ZINC000820608318 1264799359 /nfs/dbraw/zinc/79/93/59/1264799359.db2.gz RAFKAFQWPPAOJS-FQEVSTJZSA-N 2 2 337.467 2.918 50 30 EFEALP CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](Cn3cc[nH+]c3)C2)cc1 ZINC000820608321 1264800113 /nfs/dbraw/zinc/80/01/13/1264800113.db2.gz RAFKAFQWPPAOJS-HXUWFJFHSA-N 2 2 337.467 2.918 50 30 EFEALP CC(C)(O)C#Cc1ccc(C[N@H+]2CCC[C@@H](Cn3cc[nH+]c3)C2)cc1 ZINC000820608321 1264800131 /nfs/dbraw/zinc/80/01/31/1264800131.db2.gz RAFKAFQWPPAOJS-HXUWFJFHSA-N 2 2 337.467 2.918 50 30 EFEALP