smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCCC1(CCC(=O)N[C@H](C)[C@@H](C)[NH+]2CCOCC2)N=N1 ZINC000952880413 775632006 /nfs/dbraw/zinc/63/20/06/775632006.db2.gz FAVXFGYFSKDZCS-ZIAGYGMSSA-N 1 1 306.410 1.568 50 30 DDEAMO N#Cc1ccc(NC(=O)NCCC[N@@H+]2CCC[C@H]2C(N)=O)cc1 ZINC000072271488 191094236 /nfs/dbraw/zinc/09/42/36/191094236.db2.gz PDLUFXRPKRUVIK-AWEZNQCLSA-N 1 1 315.377 1.020 50 30 DDEAMO C#CCC[NH+]1CCN(C(=O)c2cccc(-c3nnc(C)o3)c2)CC1 ZINC000073228494 191295609 /nfs/dbraw/zinc/29/56/09/191295609.db2.gz RZVJFPDDTHSABL-UHFFFAOYSA-N 1 1 324.384 1.826 50 30 DDEAMO CC[NH+]=C(NC[C@H]1CCCN1CC)N1CCC(OCC)CC1 ZINC000195536632 354296111 /nfs/dbraw/zinc/29/61/11/354296111.db2.gz XEPFJQRVVCXJRH-OAHLLOKOSA-N 1 1 310.486 1.937 50 30 DDEAMO Cc1ccc(C#N)c(N2CC[N@H+](C)[C@]3(C2)CCNC(=O)CC3)n1 ZINC000091474562 193061129 /nfs/dbraw/zinc/06/11/29/193061129.db2.gz SDTMGTYTNMFMKP-KRWDZBQOSA-N 1 1 313.405 1.052 50 30 DDEAMO C=CCSC[C@H](O)C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139282 406684464 /nfs/dbraw/zinc/68/44/64/406684464.db2.gz TWYKPIVXXKBIHO-RRFJBIMHSA-N 1 1 320.458 1.548 50 30 biogenic DDEAMO COC[C@@H](C)[NH+]1CCN(C(=O)Nc2cccc(C#N)c2)CC1 ZINC000069843461 406778833 /nfs/dbraw/zinc/77/88/33/406778833.db2.gz CVWBQYXWAOHWJE-CYBMUJFWSA-N 1 1 302.378 1.743 50 30 DDEAMO C=CC[N@H+](CC1=C(C(=O)OCC)CNC(=O)N1)C1CCCC1 ZINC000053316879 407166282 /nfs/dbraw/zinc/16/62/82/407166282.db2.gz XKNSBWKVJPKVSV-UHFFFAOYSA-N 1 1 307.394 1.547 50 30 DDEAMO C=CCc1cccc2cc(C(=O)N3CC[NH+](C)CC3)c(=O)oc21 ZINC000055180384 407196592 /nfs/dbraw/zinc/19/65/92/407196592.db2.gz CWYFYMCJMDKGCS-UHFFFAOYSA-N 1 1 312.369 1.909 50 30 DDEAMO NC(=[NH+]OCC(=O)N1CCC[C@@H]2CCCC[C@H]21)C1CCOCC1 ZINC000170651010 407466032 /nfs/dbraw/zinc/46/60/32/407466032.db2.gz ARWVVFGHUGKADF-DZGCQCFKSA-N 1 1 323.437 1.883 50 30 DDEAMO N#Cc1ncn(C[C@@H]2C[N@@H+](Cc3ccccc3)CCCO2)c1C#N ZINC000241862518 407912367 /nfs/dbraw/zinc/91/23/67/407912367.db2.gz SQUXNCQHPWJFBO-INIZCTEOSA-N 1 1 321.384 1.918 50 30 DDEAMO C[C@H]1CSCC[N@H+]1C[C@H](O)COc1ccc(CC#N)cc1 ZINC000408512957 490781663 /nfs/dbraw/zinc/78/16/63/490781663.db2.gz XGYQKHSKOHKQKF-ZFWWWQNUSA-N 1 1 306.431 1.930 50 30 DDEAMO N#Cc1ccsc1N1CC[C@H]([N@@H+]2CC[C@H](CCO)C2)C1=O ZINC000083211781 185219787 /nfs/dbraw/zinc/21/97/87/185219787.db2.gz UUTNWZKTRJBJPS-YPMHNXCESA-N 1 1 305.403 1.429 50 30 DDEAMO N#Cc1ccsc1N1CC[C@H]([N@H+]2CC[C@H](CCO)C2)C1=O ZINC000083211781 185219788 /nfs/dbraw/zinc/21/97/88/185219788.db2.gz UUTNWZKTRJBJPS-YPMHNXCESA-N 1 1 305.403 1.429 50 30 DDEAMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C#N)c1 ZINC000072282407 191102801 /nfs/dbraw/zinc/10/28/01/191102801.db2.gz VIQXKXXWVOMLFV-TZMCWYRMSA-N 1 1 305.403 1.415 50 30 DDEAMO C#CC(C)(C)OC[C@@H](O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000012381144 181753869 /nfs/dbraw/zinc/75/38/69/181753869.db2.gz FJZDZIPSPHWLEP-HNNXBMFYSA-N 1 1 320.408 1.737 50 30 DDEAMO Cc1cnn(C[C@@H]2CCC[N@@H+]2CC(=O)N(C)C(C)(C)C#N)c1 ZINC000072253320 406876396 /nfs/dbraw/zinc/87/63/96/406876396.db2.gz JXUUXKMHNWFDOU-AWEZNQCLSA-N 1 1 303.410 1.417 50 30 DDEAMO C[N@H+]1CCC[C@@H](N2CCN(c3ccc(F)cc3C#N)CC2)C1 ZINC000078262934 407023602 /nfs/dbraw/zinc/02/36/02/407023602.db2.gz HUZUEDKCBSNISQ-MRXNPFEDSA-N 1 1 302.397 1.914 50 30 DDEAMO COCCCCC[N@H+]1CCN(c2nccnc2C#N)C[C@@H]1C ZINC000089939231 407161214 /nfs/dbraw/zinc/16/12/14/407161214.db2.gz YUNMGXYJVGNRAH-AWEZNQCLSA-N 1 1 303.410 1.675 50 30 DDEAMO C=CCNC(=O)NC(=O)C[N@H+]1CC=C(c2ccc(O)cc2)CC1 ZINC000053815012 407173347 /nfs/dbraw/zinc/17/33/47/407173347.db2.gz MNPPHGCNLJUBAX-UHFFFAOYSA-N 1 1 315.373 1.493 50 30 DDEAMO C=CCNC(=O)NC(=O)C[N@@H+]1CC=C(c2ccc(O)cc2)CC1 ZINC000053815012 407173350 /nfs/dbraw/zinc/17/33/50/407173350.db2.gz MNPPHGCNLJUBAX-UHFFFAOYSA-N 1 1 315.373 1.493 50 30 DDEAMO Cc1[nH]c(=O)c(C#N)cc1C(=O)NC[C@@H]1CC[N@@H+](CC(C)C)C1 ZINC000067741972 407282530 /nfs/dbraw/zinc/28/25/30/407282530.db2.gz RDZYQKGNFSLETG-ZDUSSCGKSA-N 1 1 316.405 1.675 50 30 DDEAMO Cc1[nH]c(=O)c(C#N)cc1C(=O)NC[C@@H]1CC[N@H+](CC(C)C)C1 ZINC000067741972 407282531 /nfs/dbraw/zinc/28/25/31/407282531.db2.gz RDZYQKGNFSLETG-ZDUSSCGKSA-N 1 1 316.405 1.675 50 30 DDEAMO COCC(=O)NC[C@H]1CCC[N@@H+](Cc2ccccc2C#N)C1 ZINC000067805736 407285768 /nfs/dbraw/zinc/28/57/68/407285768.db2.gz ITEYYFXLSMZRGP-CQSZACIVSA-N 1 1 301.390 1.533 50 30 DDEAMO Cn1ccc(C[NH2+][C@H]2CCCN(c3ccc(C#N)cc3)C2=O)n1 ZINC000390833601 490779195 /nfs/dbraw/zinc/77/91/95/490779195.db2.gz JZMHGCZZVZRGOZ-INIZCTEOSA-N 1 1 309.373 1.577 50 30 DDEAMO C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1ccc(F)cc1F ZINC000036099703 518311032 /nfs/dbraw/zinc/31/10/32/518311032.db2.gz IHDQCKIBIHPKHD-OAHLLOKOSA-N 1 1 313.344 1.424 50 30 DDEAMO C#CCOC[C@H](O)C[N@H+](CCOC)Cc1ccc(F)cc1F ZINC000036099703 518311035 /nfs/dbraw/zinc/31/10/35/518311035.db2.gz IHDQCKIBIHPKHD-OAHLLOKOSA-N 1 1 313.344 1.424 50 30 DDEAMO C=CC[N@@H+]1CC[C@H](CNC(=O)CC(=O)Nc2ccccc2C)C1 ZINC000065489140 518868568 /nfs/dbraw/zinc/86/85/68/518868568.db2.gz XBQLCDQAWYKKRD-OAHLLOKOSA-N 1 1 315.417 1.948 50 30 DDEAMO CC[N@@H+]1CCO[C@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)C1 ZINC000110651420 353961295 /nfs/dbraw/zinc/96/12/95/353961295.db2.gz IRXMIKNJWXAMRT-KGLIPLIRSA-N 1 1 309.316 1.366 50 30 DDEAMO CC[N@H+]1CCO[C@H](C(=O)N[C@H](C#N)c2ccc(F)cc2F)C1 ZINC000110651420 353961297 /nfs/dbraw/zinc/96/12/97/353961297.db2.gz IRXMIKNJWXAMRT-KGLIPLIRSA-N 1 1 309.316 1.366 50 30 DDEAMO C=CC[C@@]1(CO)CCC[N@@H+](CC(=O)NCc2ccccc2)C1 ZINC000091997979 193139456 /nfs/dbraw/zinc/13/94/56/193139456.db2.gz VHRSAXVFTMFLJC-GOSISDBHSA-N 1 1 302.418 1.953 50 30 DDEAMO C=CCNC(=O)[C@H](C)[N@H+](C)CCc1ccc(OC)c(OC)c1 ZINC000036397377 182824417 /nfs/dbraw/zinc/82/44/17/182824417.db2.gz SSRBZZQLPVSEMG-ZDUSSCGKSA-N 1 1 306.406 1.869 50 30 DDEAMO C=C(Cl)CN1CCN(C[C@H]2C[N@@H+](C(C)C)CCO2)CC1 ZINC000105915286 194167632 /nfs/dbraw/zinc/16/76/32/194167632.db2.gz PVABPVURXPEZBV-HNNXBMFYSA-N 1 1 301.862 1.466 50 30 DDEAMO O=[N+]([O-])c1ccc(N=NC2C[NH+]3CCC2CC3)c([N+](=O)[O-])c1 ZINC000057996134 184065331 /nfs/dbraw/zinc/06/53/31/184065331.db2.gz DGSVWSRHBKGKFT-NTCAYCPXSA-N 1 1 305.294 1.997 50 30 DDEAMO COCC[N@H+]1CCC[C@@H](Nc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000069874375 406785441 /nfs/dbraw/zinc/78/54/41/406785441.db2.gz BVQNKNWJSWLIPB-CYBMUJFWSA-N 1 1 304.350 1.989 50 30 DDEAMO C#CCNC(=O)N(C)C1CCN(c2cc(C)[nH+]c(C)n2)CC1 ZINC000078602732 407035858 /nfs/dbraw/zinc/03/58/58/407035858.db2.gz SPGDRNFEVBZVKW-UHFFFAOYSA-N 1 1 301.394 1.337 50 30 DDEAMO C=C(C)COc1ccc(NC(=O)N[C@@H]2C[C@@H](CO)[N@@H+](C)C2)cc1 ZINC000097797362 407302653 /nfs/dbraw/zinc/30/26/53/407302653.db2.gz ILLDCWAWSLSEAJ-CABCVRRESA-N 1 1 319.405 1.828 50 30 DDEAMO C[C@@H]1CSCC[N@H+]1C[C@H](O)COc1ccc(CC#N)cc1 ZINC000408512955 418805995 /nfs/dbraw/zinc/80/59/95/418805995.db2.gz XGYQKHSKOHKQKF-HIFRSBDPSA-N 1 1 306.431 1.930 50 30 DDEAMO C#CCOC[C@H](O)C[N@H+](CCC)Cc1cccc(OC)c1OC ZINC000036097266 518309331 /nfs/dbraw/zinc/30/93/31/518309331.db2.gz QHJKLGPLDQJUOH-MRXNPFEDSA-N 1 1 321.417 1.927 50 30 DDEAMO CC(C)C[N@H+]1CCO[C@H](CNC(=O)c2cccc(C#N)c2)C1 ZINC000028011869 406915678 /nfs/dbraw/zinc/91/56/78/406915678.db2.gz MNDMFKNBKULGAQ-MRXNPFEDSA-N 1 1 301.390 1.645 50 30 DDEAMO COC(=O)c1cc(C#N)c(=O)n(Cc2cn3ccccc3[nH+]2)c1 ZINC000031807599 406942853 /nfs/dbraw/zinc/94/28/53/406942853.db2.gz SAFYDDRQLUJPET-UHFFFAOYSA-N 1 1 308.297 1.203 50 30 DDEAMO C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@@H]1c1ccc(O)cc1 ZINC000048343494 407096377 /nfs/dbraw/zinc/09/63/77/407096377.db2.gz IZFPTOYCGWRDQY-CQSZACIVSA-N 1 1 303.362 1.541 50 30 DDEAMO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc(O)cc1 ZINC000048343494 407096378 /nfs/dbraw/zinc/09/63/78/407096378.db2.gz IZFPTOYCGWRDQY-CQSZACIVSA-N 1 1 303.362 1.541 50 30 DDEAMO CC[C@H]1C[C@H](C[N@@H+](CCC#N)CCN2CCOCC2)CCO1 ZINC000096003232 407222560 /nfs/dbraw/zinc/22/25/60/407222560.db2.gz QCNOMNQMCFIXKO-SJORKVTESA-N 1 1 309.454 1.739 50 30 DDEAMO C=CC[N@@H+]1CC[C@H](CNC(=O)c2ccc3[nH]c(CO)nc3c2)C1 ZINC000097729510 407302063 /nfs/dbraw/zinc/30/20/63/407302063.db2.gz HSSWSOIQRAGHTQ-GFCCVEGCSA-N 1 1 314.389 1.293 50 30 DDEAMO CCC[C@H](C(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1)[NH+](C)C ZINC000170616607 407454731 /nfs/dbraw/zinc/45/47/31/407454731.db2.gz MGPIVJJMXCJJEG-UONOGXRCSA-N 1 1 323.437 1.991 50 30 DDEAMO N/C(=N\O)c1ccc2nc(-c3cccc(C(=[NH2+])NO)c3)[nH]c2c1 ZINC000072284260 191104069 /nfs/dbraw/zinc/10/40/69/191104069.db2.gz KXTHKUXQYDDRHI-UHFFFAOYSA-N 1 1 310.317 1.629 50 30 DDEAMO N#Cc1ccc(OC[C@H](O)C[N@H+]2CCC23CCOCC3)cc1 ZINC000253393864 186303695 /nfs/dbraw/zinc/30/36/95/186303695.db2.gz DBVPIFOJUKWRKU-OAHLLOKOSA-N 1 1 302.374 1.553 50 30 DDEAMO CCN([NH+]=Cc1ccc(N(C)C)cc1)c1cc(=O)n(C)c(=O)[nH]1 ZINC000004042991 181066780 /nfs/dbraw/zinc/06/67/80/181066780.db2.gz CUIWXBUJDNKDRW-GZTJUZNOSA-N 1 1 315.377 1.000 50 30 DDEAMO COC[C@]1(O)CC[N@@H+](Cc2cc(C#N)n(C)c2C)CC1(C)C ZINC000091550695 193072612 /nfs/dbraw/zinc/07/26/12/193072612.db2.gz ISVPGBMGGHEMAC-QGZVFWFLSA-N 1 1 305.422 1.815 50 30 DDEAMO COC[C@]1(O)CC[N@@H+](Cc2cc(C#CCO)cs2)CC1(C)C ZINC000091737769 193098636 /nfs/dbraw/zinc/09/86/36/193098636.db2.gz YFQPDRQQFWSSMA-QGZVFWFLSA-N 1 1 323.458 1.701 50 30 DDEAMO C#CCC[NH+]1CCN(C(=O)[C@H](C)NC(=O)c2cccs2)CC1 ZINC000058192740 184086355 /nfs/dbraw/zinc/08/63/55/184086355.db2.gz XITDPTJFGQZPOC-ZDUSSCGKSA-N 1 1 319.430 1.034 50 30 DDEAMO Cc1cnc(C[N@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)cn1 ZINC000065502538 184355904 /nfs/dbraw/zinc/35/59/04/184355904.db2.gz OHXJSADBFYJFMA-HNNXBMFYSA-N 1 1 308.389 1.986 50 30 DDEAMO C[C@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1Cc1nccn1C ZINC000069535530 406732412 /nfs/dbraw/zinc/73/24/12/406732412.db2.gz OUHNFEGYIIJMGV-HNNXBMFYSA-N 1 1 309.417 1.998 50 30 DDEAMO C[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1Cc1nccn1C ZINC000069535530 406732416 /nfs/dbraw/zinc/73/24/16/406732416.db2.gz OUHNFEGYIIJMGV-HNNXBMFYSA-N 1 1 309.417 1.998 50 30 DDEAMO C=CCNC(=O)CN1CCC(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000069452165 406715727 /nfs/dbraw/zinc/71/57/27/406715727.db2.gz UZAALNBSCLJQHT-GASCZTMLSA-N 1 1 309.454 1.110 50 30 DDEAMO C#CC[N@@H+](CC(=O)NC(=O)NCC=C)[C@@H]1CCc2ccccc21 ZINC000052845784 407159292 /nfs/dbraw/zinc/15/92/92/407159292.db2.gz YDXCCYJBIJKJAK-MRXNPFEDSA-N 1 1 311.385 1.621 50 30 DDEAMO C#CC[N@H+](CC(=O)NC(=O)NCC=C)[C@@H]1CCc2ccccc21 ZINC000052845784 407159293 /nfs/dbraw/zinc/15/92/93/407159293.db2.gz YDXCCYJBIJKJAK-MRXNPFEDSA-N 1 1 311.385 1.621 50 30 DDEAMO N#Cc1cccc(C[N@@H+]2CCN(c3cnccn3)C[C@H](O)C2)c1 ZINC000097076335 407277988 /nfs/dbraw/zinc/27/79/88/407277988.db2.gz VDDWQLICDRBYEJ-MRXNPFEDSA-N 1 1 309.373 1.031 50 30 DDEAMO CC[N@H+]1CCO[C@@H](CCNC(=O)Nc2cccc(C#N)c2)C1 ZINC000067974717 407293104 /nfs/dbraw/zinc/29/31/04/407293104.db2.gz SGJFTDUEZZCZQJ-HNNXBMFYSA-N 1 1 302.378 1.791 50 30 DDEAMO CC[C@@H]1CN(Cc2ccc(F)cc2C#N)CC[N@H+]1C[C@H](C)O ZINC000106906966 407366662 /nfs/dbraw/zinc/36/66/62/407366662.db2.gz WEWPCIMYFUJOKN-SUMWQHHRSA-N 1 1 305.397 1.974 50 30 DDEAMO CC[C@@H]1CN(CCOc2ccc(C#N)cc2)CC[N@H+]1C[C@H](C)O ZINC000106929176 407367624 /nfs/dbraw/zinc/36/76/24/407367624.db2.gz BJUDDYXICWJFFD-DOTOQJQBSA-N 1 1 317.433 1.714 50 30 DDEAMO N#Cc1c(F)cccc1NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000048312440 418469373 /nfs/dbraw/zinc/46/93/73/418469373.db2.gz POVWVIOSPMETDZ-DYVFJYSZSA-N 1 1 319.380 1.847 50 30 DDEAMO C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1nccs1)c1ccco1 ZINC000050157621 522008257 /nfs/dbraw/zinc/00/82/57/522008257.db2.gz NZEDDKQZNVKPHW-VIFPVBQESA-N 1 1 308.363 1.743 50 30 DDEAMO CN(C)CCn1c(N)[n+](CC(=O)c2ccccc2)c2ccccc21 ZINC000048520821 352541291 /nfs/dbraw/zinc/54/12/91/352541291.db2.gz UKHFFLPIBVUUSJ-UHFFFAOYSA-O 1 1 323.420 1.956 50 30 DDEAMO CC[C@@H]1CN(c2nnc(C)c(C)c2C#N)CC[N@H+]1C[C@@H](C)O ZINC000072276337 191098126 /nfs/dbraw/zinc/09/81/26/191098126.db2.gz QSORTSHQZKWJIH-BXUZGUMPSA-N 1 1 303.410 1.247 50 30 DDEAMO Cn1cc[nH+]c1N1CCN(c2c(F)cc(C#N)cc2F)CC1 ZINC000075053067 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