smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c([n+]([O-])c1)[C@H](C#N)CCC2 39212827 572000644 /nfs/dbraw/zinc/00/06/44/572000644.db2.gz FVGXPRHMRKPICI-JTQLQIEISA-N 0 0 188.230 1.572 1 30 ADEFRN C=C/C=C\C#CC#CC#CC#CC 95919119 560054680 /nfs/dbraw/zinc/05/46/80/560054680.db2.gz PXQLZFYDZKYLPY-ALCCZGGFSA-N 0 0 164.207 1.762 1 30 biogenic,in-vitro ADEFRN CC#C/C=C1/C=C[C@@]2(CCCO2)O1 95909918 560059346 /nfs/dbraw/zinc/05/93/46/560059346.db2.gz VMCZMVDAZBWPGJ-GULOHRGCSA-N 0 0 176.215 1.987 1 30 biogenic,in-vitro ADEFRN C=C(CC/C=C/C)C[C@H](O)CO 95098973 560062821 /nfs/dbraw/zinc/06/28/21/560062821.db2.gz MEWHLFXPOJCQNG-FSIBCCDJSA-N 0 0 170.252 1.642 1 30 biogenic,in-vitro ADEFRN C=C(CC/C=C/C)C[C@@H](O)CO 95098975 560062842 /nfs/dbraw/zinc/06/28/42/560062842.db2.gz MEWHLFXPOJCQNG-HMDXOVGESA-N 0 0 170.252 1.642 1 30 biogenic,in-vitro ADEFRN C=C/C=C/C#CC#CC#CC#CC 86002009 560066087 /nfs/dbraw/zinc/06/60/87/560066087.db2.gz PXQLZFYDZKYLPY-FNORWQNLSA-N 0 0 164.207 1.762 1 30 endogenous,in-man ADEFRN C=CC#CC#CC#CC#C/C=C\C 86002013 560066105 /nfs/dbraw/zinc/06/61/05/560066105.db2.gz KBEMPFYJJCTZIG-XQRVVYSFSA-N 0 0 164.207 1.762 1 30 endogenous,in-man ADEFRN C=C1[C@H]2CC[C@](C=O)([C@@H]2O)C1(C)C 85546665 560070579 /nfs/dbraw/zinc/07/05/79/560070579.db2.gz ZODZTNJOESLXCW-KKZNHRDASA-N 0 0 180.247 1.539 1 30 biogenic,in-vitro ADEFRN C=C1[C@@H]2C[C@@](C=O)(C[C@@H]2CO)C1(C)C 85546651 560070580 /nfs/dbraw/zinc/07/05/80/560070580.db2.gz ISUPFLLMLYKTEX-JFGNBEQYSA-N 0 0 194.274 1.786 1 30 biogenic,in-vitro ADEFRN C=CC#CC#CC#CC#C/C=C/C 85541186 560070584 /nfs/dbraw/zinc/07/05/84/560070584.db2.gz KBEMPFYJJCTZIG-GQCTYLIASA-N 0 0 164.207 1.762 1 30 biogenic,in-vitro ADEFRN C=C1[C@H]2[C@@H](CO)C[C@H]([C@@H]2OC)C1(C)C 85546592 560070594 /nfs/dbraw/zinc/07/05/94/560070594.db2.gz UZFSQUKFFLHMMM-ZNSHCXBVSA-N 0 0 196.290 1.842 1 30 biogenic,in-vitro ADEFRN C=C1[C@H]2CC[C@@H](C1(C)C)[C@]2(O)OC 85546612 560070610 /nfs/dbraw/zinc/07/06/10/560070610.db2.gz ULXVYNSMRQSIMB-WCABBAIRSA-N 0 0 182.263 1.944 1 30 biogenic,in-vitro ADEFRN CC[C@@H](C)/N=C/C=S 85489184 560075623 /nfs/dbraw/zinc/07/56/23/560075623.db2.gz ULYIOCIIUOQSIP-LTYDNXFVSA-N 0 0 129.228 1.855 1 30 biogenic,in-vitro ADEFRN C=CCC/N=C/C=S 85489144 560075628 /nfs/dbraw/zinc/07/56/28/560075628.db2.gz QKXMZJGLYVOHFJ-FNORWQNLSA-N 0 0 127.212 1.633 1 30 biogenic,in-vitro ADEFRN C=C[C@H]1CC[C@@H](O)C(C)(C)O1 59587014 560082817 /nfs/dbraw/zinc/08/28/17/560082817.db2.gz FDINMFGQKGXJQP-JGVFFNPUSA-N 0 0 156.225 1.491 1 30 biogenic,in-vitro ADEFRN C=C1[C@H]2C[C@@H](O)[C@]1(C)OC[C@@H]2C 33831788 560088690 /nfs/dbraw/zinc/08/86/90/560088690.db2.gz QZYDNGSONZSLGW-BEYHFKMWSA-N 0 0 168.236 1.348 1 30 biogenic,in-vitro ADEFRN C=C[C@@H]1SC=CC[S@]1=O 33829812 560088993 /nfs/dbraw/zinc/08/89/93/560088993.db2.gz VHYOPYJAYFACJC-MUWHJKNJSA-N 0 0 160.263 1.508 1 30 biogenic,in-vitro ADEFRN 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560221772 /nfs/dbraw/zinc/22/17/72/560221772.db2.gz WDBAEUGYJCJMES-NSHDSACASA-N 0 0 196.246 1.863 1 30 biogenic,in-vitro ADEFRN N#CCNc1cc(C2CCC2)ncn1 1155537152 1169793699 /nfs/dbraw/zinc/79/36/99/1169793699.db2.gz BPCPKCROUQUKSV-UHFFFAOYSA-N 0 0 188.234 1.680 2 30 ADEFRN N#CCCC[C@H]1CS1 5157060 571687771 /nfs/dbraw/zinc/68/77/71/571687771.db2.gz GWYOVZVXBRVBBE-LURJTMIESA-N 0 0 127.212 1.796 1 30 endogenous,in-man ADEFRN C=C(C)[C@@]12CC[C@]3(C)O[C@@H]3[C@@H]1O2 13457486 571701326 /nfs/dbraw/zinc/70/13/26/571701326.db2.gz CJWLGOWMMDDXLV-KATARQTJSA-N 0 0 166.220 1.651 1 30 endogenous,in-man ADEFRN C=C1[C@H]2CC[C@H](C2)[C@@]1(C)O 14592230 571714721 /nfs/dbraw/zinc/71/47/21/571714721.db2.gz RZEAOYIZHBELOJ-YIZRAAEISA-N 0 0 138.210 1.724 1 30 endogenous,in-man ADEFRN C=C1[C@H]2CC[C@H](C2)[C@]1(C)O 14592231 571714801 /nfs/dbraw/zinc/71/48/01/571714801.db2.gz RZEAOYIZHBELOJ-DJLDLDEBSA-N 0 0 138.210 1.724 1 30 endogenous,in-man ADEFRN CC[C@@H](C)[C@H](O)S 95618226 571797566 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188.230 1.572 1 30 ADEFRN Nc1ccc(/C=N\O)cc1 14418011 573651361 /nfs/dbraw/zinc/65/13/61/573651361.db2.gz YNTVUIMHMDCDHR-UITAMQMPSA-N 0 0 136.154 1.077 1 30 ADEFRN CN(N=O)c1ccc(C#N)cc1 4823244 573771968 /nfs/dbraw/zinc/77/19/68/573771968.db2.gz MDJUKCDPXOEHGA-UHFFFAOYSA-N 0 0 161.164 1.676 1 30 ADEFRN CC(=O)C1CC(=O)C2=C1CCCN2 95620442 574417112 /nfs/dbraw/zinc/41/71/12/574417112.db2.gz BJPWZQDKNZJLFC-SOFGYWHQSA-N 0 0 179.219 1.429 1 30 endogenous,in-man ADEFRN C#CCNc1cc(C2CCC2)ncn1 1155655486 1188829143 /nfs/dbraw/zinc/82/91/43/1188829143.db2.gz GAFOVUZNAJBGFM-UHFFFAOYSA-N 0 0 187.246 1.789 2 30 ADEFRN C[C@H]1C[C@@H](S)[C@H](C)O1 91297573 343676941 /nfs/dbraw/zinc/67/69/41/343676941.db2.gz WBELUTNLJPCIHS-HCWXCVPCSA-N 0 0 132.228 1.482 1 30 in-man ADEFRN C[C@H]1O[C@]1(C)/C=C/[C@@H]1OC1(C)C 100049493 343709786 /nfs/dbraw/zinc/70/97/86/343709786.db2.gz AJXYQJKBNYBUFD-UMAVGIIISA-N 0 0 168.236 1.897 1 30 ADEFRN C#CCN(C)C(=C)c1ccc[nH]1 100936954 166017119 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