smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@@H](C(=O)N1CCOCC1)[C@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO ZINC000003799273 581095386 /nfs/dbraw/zinc/09/53/86/581095386.db2.gz NFRICHJLQIOONF-SJORKVTESA-N 0 0 417.462 0.925 1 30 HCEFRN COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1 ZINC000003821510 581097678 /nfs/dbraw/zinc/09/76/78/581097678.db2.gz SUSMVCKSLVPRCL-QGZVFWFLSA-N 0 0 419.459 0.950 1 30 in-vivo HCEFRN COC(=O)[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000003922425 560191431 /nfs/dbraw/zinc/19/14/31/560191431.db2.gz SNIXVWCOGOOOGH-UAHQIDPDSA-N 0 0 418.486 0.957 1 30 in-vitro HCEFRN Nc1nc(N=NCCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003932653 581095938 /nfs/dbraw/zinc/09/59/38/581095938.db2.gz RIHYZGLJXJGSKE-OAJRQZPBSA-N 0 0 419.486 0.778 1 30 HCEFRN Nc1nc(N=NCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000012405473 581095934 /nfs/dbraw/zinc/09/59/34/581095934.db2.gz PURLHHVKEXTHKJ-GYTCPYCISA-N 0 0 405.459 0.388 1 30 HCEFRN CC(=O)N[C@H](C(=O)N[C@@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560208 581098674 /nfs/dbraw/zinc/09/86/74/581098674.db2.gz XTNBFMDOJBRXKJ-TUWRNDLFSA-N 0 0 417.510 0.381 1 30 HCEFRN CC(=O)N[C@H](C(=O)N[C@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560209 581098634 /nfs/dbraw/zinc/09/86/34/581098634.db2.gz XTNBFMDOJBRXKJ-JGRFCZEVSA-N 0 0 417.510 0.381 1 30 HCEFRN CCN(Cc1ccccc1)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560232 581098291 /nfs/dbraw/zinc/09/82/91/581098291.db2.gz NXFYJBBPKMHISJ-QZWWFDLISA-N 0 0 403.483 0.293 1 30 HCEFRN CCN(Cc1ccccc1)C(=O)[C@H](NC(C)=O)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000013560233 581098250 /nfs/dbraw/zinc/09/82/50/581098250.db2.gz NXFYJBBPKMHISJ-LTIDMASMSA-N 0 0 403.483 0.293 1 30 HCEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]2C(=O)NO)cc1 ZINC000013804633 581097627 /nfs/dbraw/zinc/09/76/27/581097627.db2.gz XSGJDCITTFQFMZ-QGZVFWFLSA-N 0 0 419.459 0.716 1 30 HCEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C(=O)NO)cc1 ZINC000013804635 581097643 /nfs/dbraw/zinc/09/76/43/581097643.db2.gz XSGJDCITTFQFMZ-KRWDZBQOSA-N 0 0 419.459 0.716 1 30 HCEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)C[C@@H]2C(=O)NO)cc1 ZINC000013804638 581097625 /nfs/dbraw/zinc/09/76/25/581097625.db2.gz FGCFPKFVQOUMFJ-MRXNPFEDSA-N 0 0 420.447 0.111 1 30 HCEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1 ZINC000013804641 581097632 /nfs/dbraw/zinc/09/76/32/581097632.db2.gz FGCFPKFVQOUMFJ-INIZCTEOSA-N 0 0 420.447 0.111 1 30 HCEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)C[C@@H]2C(=O)NO)cc1 ZINC000013804649 581097658 /nfs/dbraw/zinc/09/76/58/581097658.db2.gz INSQINPAEQOIQL-CQSZACIVSA-N 0 0 409.420 0.309 1 30 HCEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)C[C@H]2C(=O)NO)cc1 ZINC000013804651 581097669 /nfs/dbraw/zinc/09/76/69/581097669.db2.gz INSQINPAEQOIQL-AWEZNQCLSA-N 0 0 409.420 0.309 1 30 HCEFRN CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCOCC1)S(C)(=O)=O ZINC000026723444 581097414 /nfs/dbraw/zinc/09/74/14/581097414.db2.gz OEPLGUBYTRYCJX-CABCVRRESA-N 0 0 405.517 0.055 1 30 HCEFRN CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028339931 581093810 /nfs/dbraw/zinc/09/38/10/581093810.db2.gz VMMAOHBHWSKMLW-QGZVFWFLSA-N 0 0 409.464 0.206 1 30 HCEFRN CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(C)=O)C[C@H]2C(=O)NO)cc1 ZINC000028339937 581093875 /nfs/dbraw/zinc/09/38/75/581093875.db2.gz VMMAOHBHWSKMLW-KRWDZBQOSA-N 0 0 409.464 0.206 1 30 HCEFRN C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3cnccn3)cc2)[C@H]1C(=O)NO ZINC000028393092 581094056 /nfs/dbraw/zinc/09/40/56/581094056.db2.gz GVLVYQFIEXXQOS-FUHWJXTLSA-N 0 0 422.463 0.465 1 30 HCEFRN CCN(Cc1ccccc1)C(=O)[C@@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000029554674 581098213 /nfs/dbraw/zinc/09/82/13/581098213.db2.gz NXFYJBBPKMHISJ-QAETUUGQSA-N 0 0 403.483 0.293 1 30 HCEFRN CCN(Cc1ccccc1)C(=O)[C@H](NC(C)=O)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000029554678 581098191 /nfs/dbraw/zinc/09/81/91/581098191.db2.gz NXFYJBBPKMHISJ-LUKYLMHMSA-N 0 0 403.483 0.293 1 30 HCEFRN CC(=O)N[C@@H](C(=O)N[C@@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000029564547 581098600 /nfs/dbraw/zinc/09/86/00/581098600.db2.gz XTNBFMDOJBRXKJ-YONFGDDVSA-N 0 0 417.510 0.381 1 30 HCEFRN CC(=O)N[C@@H](C(=O)N[C@H](C)CCc1ccccc1)[C@H]1C[C@@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000029564551 581098713 /nfs/dbraw/zinc/09/87/13/581098713.db2.gz XTNBFMDOJBRXKJ-UWLPGLTFSA-N 0 0 417.510 0.381 1 30 HCEFRN C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12[C@H](O)O[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000032296439 291171899 /nfs/dbraw/zinc/17/18/99/291171899.db2.gz WASCTSNYBVCLTC-FTBLTNGBSA-N 0 0 422.474 0.265 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(COC3=O)[C@@H]2[C@@H](OC(C)=O)OC[C@]2(C)CC[C@H]1O ZINC000032303185 291172116 /nfs/dbraw/zinc/17/21/16/291172116.db2.gz XESCNAZYJNKEGK-WSNWWDQLSA-N 0 0 420.458 0.739 1 30 biogenic,in-vitro HCEFRN CC(=O)N[C@H](C(=O)N[C@@H](C)CCc1ccccc1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000033818934 581098699 /nfs/dbraw/zinc/09/86/99/581098699.db2.gz XTNBFMDOJBRXKJ-FLXRQSBHSA-N 0 0 417.510 0.381 1 30 HCEFRN CC(=O)N[C@H](C(=O)N[C@H](C)CCc1ccccc1)[C@H]1C[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+] ZINC000033818935 581098711 /nfs/dbraw/zinc/09/87/11/581098711.db2.gz XTNBFMDOJBRXKJ-QNHTTWNFSA-N 0 0 417.510 0.381 1 30 HCEFRN COC1=C[C@@H](C)[C@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000033833029 291177556 /nfs/dbraw/zinc/17/75/56/291177556.db2.gz WTMHOKZZJFYIGE-WNCIWZISSA-N 0 0 424.490 0.571 1 30 biogenic,in-vitro HCEFRN CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@]3(C[C@H]1C)O[C@@H]3C)C2=O ZINC000033954792 571747488 /nfs/dbraw/zinc/74/74/88/571747488.db2.gz RNNVXCSFOWGBQP-XWYRRVJTSA-N 0 0 423.462 0.792 1 30 endogenous,in-man HCEFRN C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000034167712 291172126 /nfs/dbraw/zinc/17/21/26/291172126.db2.gz XQPBZGQNCZAVQT-AJEWKEGKSA-N 0 0 406.475 0.948 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CC[C@H](O)[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O ZINC000039432630 291172078 /nfs/dbraw/zinc/17/20/78/291172078.db2.gz VDTCUNMXRDOLHU-YSDPSAINSA-N 0 0 420.458 0.581 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CCC[C@@](C)(COC(C)=O)[C@H]1[C@H](O)[C@@]3(O)OC2 ZINC000040412360 291171438 /nfs/dbraw/zinc/17/14/38/291171438.db2.gz JMCGQPHJXFUMBU-AUWZKFDASA-N 0 0 406.475 0.948 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O ZINC000040943379 291171892 /nfs/dbraw/zinc/17/18/92/291171892.db2.gz UDOQTYDWKGQXFY-OLYBKYQSSA-N 0 0 406.475 0.948 1 30 biogenic,in-vitro HCEFRN Nc1nc(N=NCCC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049017179 581095892 /nfs/dbraw/zinc/09/58/92/581095892.db2.gz PURLHHVKEXTHKJ-YSMVWIJTSA-N 0 0 405.459 0.388 1 30 HCEFRN Nc1nc(N=NCCCC2CCCCC2)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049017217 581095960 /nfs/dbraw/zinc/09/59/60/581095960.db2.gz RIHYZGLJXJGSKE-BFMDPWJUSA-N 0 0 419.486 0.778 1 30 HCEFRN CC(=O)O[C@@H]1[C@@H](O)[C@@]23C[C@@H](CC[C@H]2[C@@](C)(O)[C@H]2[C@@H]4O[C@@H]4C(C)(C)[C@]21O)[C@](C)(O)C3 ZINC000085511801 291173432 /nfs/dbraw/zinc/17/34/32/291173432.db2.gz ASDPUXKPNOGLSZ-KLOWJAGDSA-N 0 0 410.507 0.756 1 30 biogenic,in-vitro HCEFRN COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)[C@](C)(O)[C@H]5OCO[C@H]5[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000085531528 291177531 /nfs/dbraw/zinc/17/75/31/291177531.db2.gz PTNGNIZYEVURDF-ITQASVMHSA-N 0 0 422.474 0.937 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000085542066 291171898 /nfs/dbraw/zinc/17/18/98/291171898.db2.gz UDOQTYDWKGQXFY-NSFVMHNYSA-N 0 0 406.475 0.948 1 30 biogenic,in-vitro HCEFRN NC(=[NH2+])NCCc1cc(O)ccc1-c1oc2cc([O-])cc(OCCO)c2c(=O)c1O ZINC000085569488 291182648 /nfs/dbraw/zinc/18/26/48/291182648.db2.gz UJZAXQHRUQSQBV-UHFFFAOYSA-N 0 0 415.402 0.764 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(COC(C)=O)[C@@H]1[C@H](O)[C@]3(O)OC2 ZINC000095099028 291171450 /nfs/dbraw/zinc/17/14/50/291171450.db2.gz JMCGQPHJXFUMBU-HJHOJUGBSA-N 0 0 406.475 0.948 1 30 biogenic,in-vitro HCEFRN C[C@@]1(O)OC[C@H]2CC(=O)[C@@H]3[C@@H]([C@@H]21)[C@H](O)C[C@]1(C)[C@H](c2ccoc2)OC(=O)[C@@H]2O[C@]231 ZINC000095485940 291181251 /nfs/dbraw/zinc/18/12/51/291181251.db2.gz LIYXLAZBNYMFCV-VHYQMNFOSA-N 0 0 404.415 0.962 1 30 biogenic,in-vitro HCEFRN C=C[C@H]1COC(=O)[C@H](C=O)C[C@@H](O)[C@@H](C(=C)C(=O)OC)[C@H](OC(=O)C(=C)CO)C1 ZINC000095486290 291172702 /nfs/dbraw/zinc/17/27/02/291172702.db2.gz GHETVSSMTGSUKR-ZHCJQAHYSA-N 0 0 410.419 0.107 1 30 biogenic,in-vitro HCEFRN C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O ZINC000095910804 291172283 /nfs/dbraw/zinc/17/22/83/291172283.db2.gz JCFNABVWPGSVJZ-DJTNRQJWSA-N 0 0 408.491 0.740 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@H]2O ZINC000095911185 291171894 /nfs/dbraw/zinc/17/18/94/291171894.db2.gz UDOQTYDWKGQXFY-HGUSGTBHSA-N 0 0 406.475 0.948 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]1(CO)[C@H](C[C@H]3O)[C@@](C)(COC(C)=O)CC[C@@H]1O ZINC000095911465 291171435 /nfs/dbraw/zinc/17/14/35/291171435.db2.gz QNBPQARBGWXVMH-AWQMTSQZSA-N 0 0 408.491 0.582 1 30 biogenic,in-vitro HCEFRN C=C1CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12 ZINC000095911723 291172094 /nfs/dbraw/zinc/17/20/94/291172094.db2.gz INQCOEAMYYNELI-WJQLCHQESA-N 0 0 400.512 0.571 1 30 biogenic,in-vitro HCEFRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(O)[C@@H]12 ZINC000095912399 291171439 /nfs/dbraw/zinc/17/14/39/291171439.db2.gz SHMIACWPFUUDBG-OICLODOSSA-N 0 0 408.447 0.902 1 30 biogenic,in-vitro HCEFRN C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC(C)=O ZINC000095912747 291172300 /nfs/dbraw/zinc/17/23/00/291172300.db2.gz BSANMXUGYAXKKD-RNJVMHTRSA-N 0 0 408.491 0.738 1 30 biogenic,in-vitro HCEFRN C=C1[C@@H](OC(C)=O)[C@]23C[C@@]1(O)CC[C@H]2[C@]12CO[C@](O)(CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O ZINC000095912759 291172110 /nfs/dbraw/zinc/17/21/10/291172110.db2.gz MHJJRVNIAAVNGK-QDBLYVEJSA-N 0 0 420.458 0.270 1 30 biogenic,in-vitro HCEFRN C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@H](O)CO)[C@@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO ZINC000095913617 291172707 /nfs/dbraw/zinc/17/27/07/291172707.db2.gz 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