smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)[C@@H](O)[C@@H](O)C(C)(C)O4 ZINC000013436884 291334685 /nfs/dbraw/zinc/33/46/85/291334685.db2.gz KANDATZVPJBSEB-IMLKGASGSA-N 0 0 428.437 2.389 1 0 biogenic,in-vitro IEAFRN CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC(C)(C)C)C(=O)CS3)CC1 ZINC000008604468 132287090 /nfs/dbraw/zinc/28/70/90/132287090.db2.gz BTUHUPRQHHKGHD-UHFFFAOYSA-N 0 0 439.603 2.461 1 0 IEAFRN OC[C@H]1COc2c(cc(Cl)cc2N2CCN([C@@H]3Cc4cc(F)ccc4[C@H]3O)CC2)O1 ZINC000013471819 132347189 /nfs/dbraw/zinc/34/71/89/132347189.db2.gz BMMPTUKROUHRLS-YRISNDGFSA-N 0 0 434.895 2.392 1 0 IEAFRN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N[C@@H](C)CCc1ccccc1 ZINC000020581803 521663152 /nfs/dbraw/zinc/66/31/52/521663152.db2.gz CPJBRIIPSKHESN-INIZCTEOSA-N 0 0 434.558 2.182 1 0 IEAFRN O=C(c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)N1CCCC[C@@H]1CO ZINC000003257046 562933420 /nfs/dbraw/zinc/93/34/20/562933420.db2.gz KLRJNLCCOXDCKG-GFCCVEGCSA-N 0 0 437.345 2.001 3 0 IEAFRN Cc1ccc(CN2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NCc3ccc5c(c3)OCO5)[C@@H]4C2=O)cc1 ZINC000004077784 562941509 /nfs/dbraw/zinc/94/15/09/562941509.db2.gz WBPHWHPHHILKKP-BBNRHVKASA-N 0 0 432.476 2.322 3 0 IEAFRN O=C(CCC(=O)N(CC(=O)NC[C@@H]1CCCO1)c1cccc(F)c1)Nc1nccs1 ZINC000004388696 562943177 /nfs/dbraw/zinc/94/31/77/562943177.db2.gz CEUXZTXVDOBVIY-INIZCTEOSA-N 0 0 434.493 2.329 3 0 IEAFRN CC(C)(C)NC(=O)CN(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1 ZINC000004400685 562943247 /nfs/dbraw/zinc/94/32/47/562943247.db2.gz KHIWRUDTNKRDAD-WJOKGBTCSA-N 0 0 447.532 2.461 3 0 IEAFRN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21)NC1CCCC1 ZINC000006577005 562947344 /nfs/dbraw/zinc/94/73/44/562947344.db2.gz UJRKABQSANBAON-UHFFFAOYSA-N 0 0 441.509 2.405 3 0 IEAFRN COCCCNC(=O)Cn1c2c3cc(C)ccc3n(C)c2c(=O)n(-c2cccc(C)c2)c1=O ZINC000008583812 562949860 /nfs/dbraw/zinc/94/98/60/562949860.db2.gz FZXXZNBMVPGVLU-UHFFFAOYSA-N 0 0 448.523 2.414 1 0 IEAFRN C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)C1 ZINC000011634819 562978894 /nfs/dbraw/zinc/97/88/94/562978894.db2.gz WASWTIOEXMNZOY-ZDUSSCGKSA-N 0 0 434.474 2.088 3 0 IEAFRN Cn1cc(CCNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc(Oc3ccccc3)c2)cn1 ZINC000011874822 562979808 /nfs/dbraw/zinc/97/98/08/562979808.db2.gz WVWKTXARJBFMAM-HSZRJFAPSA-N 0 0 447.539 2.262 3 0 IEAFRN Cc1cc(C)n2nc(C(=O)N3CCC[C@H](CNS(=O)(=O)c4cccs4)C3)cc2n1 ZINC000012051469 562980622 /nfs/dbraw/zinc/98/06/22/562980622.db2.gz PZBXQEKALWIWBJ-OAHLLOKOSA-N 0 0 433.559 2.238 3 0 IEAFRN C[C@@H](C(=O)N1c2ccccc2C[C@@H]1C)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000012643969 562982904 /nfs/dbraw/zinc/98/29/04/562982904.db2.gz NVLHHMPSYBIJIM-IRXDYDNUSA-N 0 0 431.533 2.498 3 0 IEAFRN CCOC(=O)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(C)cc3)[C@@H]4C2=O)CC1 ZINC000013131218 562984943 /nfs/dbraw/zinc/98/49/43/562984943.db2.gz SZDWVAVBKCXDIT-DBYOASNMSA-N 0 0 439.512 2.336 3 0 IEAFRN Cc1ccccc1N(CC(=O)[O-])C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013493910 562990879 /nfs/dbraw/zinc/99/08/79/562990879.db2.gz LQGQHOBDTOSDPM-SFHVURJKSA-N 0 0 434.496 2.349 1 0 IEAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3SCc2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000013560344 562994158 /nfs/dbraw/zinc/99/41/58/562994158.db2.gz SOBIQASFWVQIRM-LSCFUAHRSA-N 0 0 443.312 2.037 1 0 IEAFRN CC(C)(C)c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000013560340 562994220 /nfs/dbraw/zinc/99/42/20/562994220.db2.gz DENVWHYRDWTMQL-WVSUBDOOSA-N 0 0 430.530 2.028 1 0 IEAFRN C[C@H]1CN(c2cc3c(c(N)c2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC[NH2+]1 ZINC000013649663 562998976 /nfs/dbraw/zinc/99/89/76/562998976.db2.gz QCMWWTVKMMAPML-JTQLQIEISA-N 0 0 432.402 2.487 1 0 IEAFRN C[C@@H]1C=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)O[C@H](OCCCCO)C1 ZINC000013656861 562999437 /nfs/dbraw/zinc/99/94/37/562999437.db2.gz JYTPZLCFAWWSRE-VGSWGCGISA-N 0 0 432.517 2.115 3 0 IEAFRN Cn1c2cc(-c3ccc(OCC(=O)N[C@@H]4CCc5ccccc54)cc3)[nH]c2c(=O)n(C)c1=O ZINC000013678789 563000696 /nfs/dbraw/zinc/00/06/96/563000696.db2.gz AVEYDODSONUKCQ-LJQANCHMSA-N 0 0 444.491 2.415 1 0 IEAFRN CC1(C)O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 ZINC000013719393 563001358 /nfs/dbraw/zinc/00/13/58/563001358.db2.gz YNDXUCZADRHECN-ZYHSPZSUSA-N 0 0 434.504 2.419 1 0 IEAFRN NC(=[NH2+])c1ccc(-c2csc(N(CCCC(=O)[O-])C3CC[NH+](CC(=O)[O-])CC3)n2)cc1 ZINC000013765839 563005609 /nfs/dbraw/zinc/00/56/09/563005609.db2.gz OQCZUOBRJHZFIL-UHFFFAOYSA-N 0 0 445.545 2.314 1 0 IEAFRN CN(CCC(=O)N[C@@H](CC(=O)[O-])c1ccccc1)C(=O)c1cc2cc(C(N)=[NH2+])ccc2[nH]1 ZINC000013776107 563005783 /nfs/dbraw/zinc/00/57/83/563005783.db2.gz HKTFAZNSYXVZNN-SFHVURJKSA-N 0 0 435.484 2.246 1 0 IEAFRN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2cnc(Cl)nc2)CC1 ZINC000013813969 563009103 /nfs/dbraw/zinc/00/91/03/563009103.db2.gz RDXUUJHSZMORHR-UHFFFAOYSA-N 0 0 426.304 2.353 1 0 IEAFRN CC(C)C[C@H](NC(=O)CSc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819100 563009766 /nfs/dbraw/zinc/00/97/66/563009766.db2.gz METZBKHOGNFONR-PNLZDCPESA-N 0 0 430.526 2.213 1 0 IEAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O ZINC000013833765 563011845 /nfs/dbraw/zinc/01/18/45/563011845.db2.gz JKZCALXNJCQERK-PMACEKPBSA-N 0 0 439.512 2.109 1 0 IEAFRN COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 ZINC000015935596 563018614 /nfs/dbraw/zinc/01/86/14/563018614.db2.gz FNSLMCCQSOTOIT-UHFFFAOYSA-N 0 0 445.497 2.066 3 0 IEAFRN OC[C@H](O)[C@@H](O)[C@@H](O)c1nn(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3nc12 ZINC000017196118 563021595 /nfs/dbraw/zinc/02/15/95/563021595.db2.gz DCNOQABWTKMHAI-QGTPRVQTSA-N 0 0 435.267 2.023 1 0 IEAFRN COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CCN(C)CC2)cc1 ZINC000022927705 563026147 /nfs/dbraw/zinc/02/61/47/563026147.db2.gz VUCNOAQOECDGSB-UHFFFAOYSA-N 0 0 431.496 2.483 1 0 IEAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccco1 ZINC000025702458 563027476 /nfs/dbraw/zinc/02/74/76/563027476.db2.gz LMWFJGOTGKYHDG-CQGUWYRNSA-N 0 0 434.445 2.173 1 0 IEAFRN COC(=O)[C@@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c1ncnc2N)Oc1ccccc1 ZINC000026003340 563028206 /nfs/dbraw/zinc/02/82/06/563028206.db2.gz CHUKKLIYPXUHTH-XVIGQAENSA-N 0 0 448.420 2.194 1 0 IEAFRN COC(=O)[C@H](C)N[P@](=O)(OC/C=C/Cn1cnc2c1ncnc2N)Oc1ccccc1 ZINC000026270290 563030441 /nfs/dbraw/zinc/03/04/41/563030441.db2.gz XZMWWDJOKLNHNR-OKWZZDABSA-N 0 0 446.404 2.320 1 0 IEAFRN COC(=O)[C@H](C)N[P@@](=O)(OC/C=C\Cn1cnc2c1nc[nH]c2=O)Oc1ccccc1 ZINC000026279111 563030630 /nfs/dbraw/zinc/03/06/30/563030630.db2.gz HGXRWQIKXWHVAU-PJGGZKHXSA-N 0 0 447.388 2.031 1 0 IEAFRN COC(=O)[C@H](C)N[P@](=O)(OC/C=C\Cn1cnc2c1ncnc2N)Oc1ccccc1 ZINC000026279100 563030639 /nfs/dbraw/zinc/03/06/39/563030639.db2.gz XZMWWDJOKLNHNR-LJHJSBQFSA-N 0 0 446.404 2.320 1 0 IEAFRN COC[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1 ZINC000026494260 563032534 /nfs/dbraw/zinc/03/25/34/563032534.db2.gz FCQVZVMCHYHSSI-HMSHQKHKSA-N 0 0 431.529 2.494 1 0 IEAFRN CSCC[C@@H](NC(=O)[C@H](CSC(C)=O)Cc1ccccc1)C(=O)N1CCOCC1 ZINC000026498783 563032660 /nfs/dbraw/zinc/03/26/60/563032660.db2.gz NJBVHQPNWBTEKF-RBUKOAKNSA-N 0 0 438.615 2.222 1 0 IEAFRN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCO[C@@H]1O)O2 ZINC000027215498 563041101 /nfs/dbraw/zinc/04/11/01/563041101.db2.gz WPHHUDOBVBINRM-OVFSYLBISA-N 0 0 448.560 2.156 1 0 IEAFRN C[C@H](O)C(=O)N1CC=C(c2ccc(N3C[C@H](COc4cnsn4)OC3=O)cc2F)CC1 ZINC000027420780 563042065 /nfs/dbraw/zinc/04/20/65/563042065.db2.gz QNSBEHMIVPKMFK-SWLSCSKDSA-N 0 0 448.476 2.078 1 0 IEAFRN COc1ccccc1N1CCN(C[C@@H](O)COc2cccc3c2SCC(=O)N3)CC1 ZINC000027524764 563043110 /nfs/dbraw/zinc/04/31/10/563043110.db2.gz RWCYXZFXVVZWCH-MRXNPFEDSA-N 0 0 429.542 2.301 1 0 IEAFRN CN(CCN(C)S(=O)(=O)c1ccc(NS(C)(=O)=O)cc1)c1ccc2ccccc2n1 ZINC000027768164 563047098 /nfs/dbraw/zinc/04/70/98/563047098.db2.gz BCDNDQQWTUJSOH-UHFFFAOYSA-N 0 0 448.570 2.363 1 0 IEAFRN CC(C)NC(=O)OCC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000027980325 563048537 /nfs/dbraw/zinc/04/85/37/563048537.db2.gz RZTDQABOCFQUFV-XMMPIXPASA-N 0 0 449.463 2.194 1 0 IEAFRN Cc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)N3CCN(C)CC3)C2=O)c1 ZINC000027984690 563048749 /nfs/dbraw/zinc/04/87/49/563048749.db2.gz GNQCXUUHBSCALX-OAQYLSRUSA-N 0 0 449.555 2.239 1 0 IEAFRN CCOC(=O)[C@H]1CCC(=O)N1CC(=O)CCN1CCN(c2ccccc2OC(C)C)CC1 ZINC000028342345 563052965 /nfs/dbraw/zinc/05/29/65/563052965.db2.gz WOLMQTMNCPQASG-OAQYLSRUSA-N 0 0 445.560 2.109 1 0 in-vivo IEAFRN CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](CO)CCC(=O)OC)n1 ZINC000028461008 563055059 /nfs/dbraw/zinc/05/50/59/563055059.db2.gz AZZKFEAZUOXMRO-MRXNPFEDSA-N 0 0 444.484 2.175 1 0 IEAFRN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N(C)C)C(=O)CF ZINC000028569737 563058884 /nfs/dbraw/zinc/05/88/84/563058884.db2.gz RKGZUGUTFRGBHD-VPWXQRGCSA-N 0 0 437.512 2.219 1 0 IEAFRN CC(=O)OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1O ZINC000028572571 563059585 /nfs/dbraw/zinc/05/95/85/563059585.db2.gz ZXYSHHVDUWLIQB-CTWRKMMKSA-N 0 0 448.493 2.444 1 0 IEAFRN CCOC(=O)[C@@H](C)Sc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)s1 ZINC000028647652 563060910 /nfs/dbraw/zinc/06/09/10/563060910.db2.gz VVMQYWYNQBYIJK-SECBINFHSA-N 0 0 426.911 2.026 1 0 IEAFRN CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2c(F)ccc(F)c2Cl)CC1 ZINC000028704959 563061913 /nfs/dbraw/zinc/06/19/13/563061913.db2.gz DXKNEJDCEJAZNA-UHFFFAOYSA-N 0 0 439.850 2.250 1 0 IEAFRN O=C(CNS(=O)(=O)c1cccc2cnccc21)N1CCN(c2cc(F)ccc2F)CC1 ZINC000028705035 563062000 /nfs/dbraw/zinc/06/20/00/563062000.db2.gz DKGKKZAFPTZKEH-UHFFFAOYSA-N 0 0 446.479 2.140 1 0 IEAFRN C=CC(=O)OCCOC(=O)CCC(=O)O[C@@H]1C(=O)N(SC)[C@@H]1c1ccccc1Cl ZINC000028816440 563064511 /nfs/dbraw/zinc/06/45/11/563064511.db2.gz LPFBBGRRTMIUGF-MSOLQXFVSA-N 0 0 441.889 2.466 1 0 IEAFRN O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)[C@@H](Cc2ccccc2Cl)CN1 ZINC000028894272 563068700 /nfs/dbraw/zinc/06/87/00/563068700.db2.gz KCJXVNLFKHFBOG-ZDUSSCGKSA-N 0 0 427.309 2.499 1 0 IEAFRN NC(N)=NOCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccnc2)c1F ZINC000028956060 563070235 /nfs/dbraw/zinc/07/02/35/563070235.db2.gz BCDJFMAKDSWLOY-UHFFFAOYSA-N 0 0 444.845 2.151 1 0 IEAFRN CN(C)S(=O)(=O)N(C)c1c2c(c(O)c3ncccc31)C(=O)N(Cc1ccc(F)cc1)C2 ZINC000028979474 563071552 /nfs/dbraw/zinc/07/15/52/563071552.db2.gz YWQBASDUNUNRBX-UHFFFAOYSA-N 0 0 444.488 2.478 1 0 IEAFRN Cn1cc([C@H]2C=CN=N2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O ZINC000029128541 563075255 /nfs/dbraw/zinc/07/52/55/563075255.db2.gz FIVGKJJWXJXLRA-OAHLLOKOSA-N 0 0 434.460 2.313 1 0 IEAFRN O=C(OCCOCCOCCOCCO)c1cccc2oc(-c3ccccc3O)nc21 ZINC000029131980 563075642 /nfs/dbraw/zinc/07/56/42/563075642.db2.gz FIOISZNTIHRFJO-UHFFFAOYSA-N 0 0 431.441 2.399 1 0 IEAFRN CCOC(=O)[C@H]1[C@H](CO)[C@@H](O)c2cc3c(cc2[C@H]1c1cc(OC)c(O)c(OC)c1)OCO3 ZINC000029207802 563076507 /nfs/dbraw/zinc/07/65/07/563076507.db2.gz 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