smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@H+](Cc1ccc(C(=O)[O-])cc1Br)C(C)C ZINC000383671263 971887043 /nfs/dbraw/zinc/88/70/43/971887043.db2.gz VXUOSRQXIFHLSH-UHFFFAOYSA-N 0 1 312.207 3.544 10 30 DHEEMN C=CC[N@@H+](Cc1ccc(C(=O)[O-])cc1Br)C(C)C ZINC000383671263 971887049 /nfs/dbraw/zinc/88/70/49/971887049.db2.gz VXUOSRQXIFHLSH-UHFFFAOYSA-N 0 1 312.207 3.544 10 30 DHEEMN N#C[C@H]1CCC[C@@H]1NC1CC(c2ccccc2Br)C1 ZINC000061892011 184193139 /nfs/dbraw/zinc/19/31/39/184193139.db2.gz GYLBBCZUUXGRKD-OCLKLICZSA-N 0 1 319.246 3.977 10 30 DHEEMN Cc1oc(NC(=O)[C@H](C)N[C@@H](C)c2cccs2)c(C#N)c1C ZINC000193217150 337309436 /nfs/dbraw/zinc/30/94/36/337309436.db2.gz UMHOIDQJFYNSEX-QWRGUYRKSA-N 0 1 317.414 3.507 10 30 DHEEMN COc1ccc([C@@H](C)NCC#Cc2ccc(F)cc2)cc1OC ZINC000180850142 334956704 /nfs/dbraw/zinc/95/67/04/334956704.db2.gz BAJMDMBBUSMXCT-CQSZACIVSA-N 0 1 313.372 3.545 10 30 DHEEMN N#C[C@H]1CCC[C@H]1NC1CC(c2ccccc2Br)C1 ZINC000061892010 184193045 /nfs/dbraw/zinc/19/30/45/184193045.db2.gz GYLBBCZUUXGRKD-NEQJSVFRSA-N 0 1 319.246 3.977 10 30 DHEEMN C[C@@H]1CCc2nc(NC(=O)c3cnc4ccc[nH]c3-4)sc2C1 ZINC000330137654 336117009 /nfs/dbraw/zinc/11/70/09/336117009.db2.gz NYUASSKLMYDNKI-SECBINFHSA-N 0 1 312.398 3.781 10 30 DHEEMN Cc1csc([C@H]2CCCN(Cc3ccc(C#N)c(F)c3)C2)n1 ZINC000191977764 337302492 /nfs/dbraw/zinc/30/24/92/337302492.db2.gz DQLOERGHIJTHHC-HNNXBMFYSA-N 0 1 315.417 3.842 10 30 DHEEMN Cc1csc([C@@H]2CCCN(Cc3ccc(C#N)cc3F)C2)n1 ZINC000156970535 526420869 /nfs/dbraw/zinc/42/08/69/526420869.db2.gz CGFGZMIWNFBYJW-OAHLLOKOSA-N 0 1 315.417 3.842 10 30 DHEEMN C=CCc1cc(CN[C@H](C)c2ccc(C)o2)cc(OC)c1O ZINC000113314172 336400744 /nfs/dbraw/zinc/40/07/44/336400744.db2.gz FRZBOUSGBMKQSL-CYBMUJFWSA-N 0 1 301.386 3.882 10 30 DHEEMN CC[C@H]([NH2+][C@H]1CCC[C@@H]1C#N)c1cc(Br)ccc1[O-] ZINC000061891404 184192942 /nfs/dbraw/zinc/19/29/42/184192942.db2.gz CKRRCBPNWLDCHX-SWHYSGLUSA-N 0 1 323.234 3.888 10 30 DHEEMN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1ccc(OC)cc1 ZINC000036102132 518718449 /nfs/dbraw/zinc/71/84/49/518718449.db2.gz MUYSBXBKTREPMV-QGZVFWFLSA-N 0 1 315.413 3.618 10 30 DHEEMN O=[N+]([O-])c1ccc(NN=C(Br)c2ccccc2)cc1 ZINC000038802175 183010345 /nfs/dbraw/zinc/01/03/45/183010345.db2.gz BNXSRUVQYMMQEZ-SSZFMOIBSA-N 0 1 320.146 3.763 10 30 DHEEMN N#CCCCOc1cccc(CN[C@@H]2COc3ccccc32)c1 ZINC000105468200 336387701 /nfs/dbraw/zinc/38/77/01/336387701.db2.gz RBTNFNIACBLSGS-GOSISDBHSA-N 0 1 308.381 3.592 10 30 DHEEMN Cc1sc(NC(=O)CN[C@H](C)c2cccs2)c(C#N)c1C ZINC000182205361 526880542 /nfs/dbraw/zinc/88/05/42/526880542.db2.gz WUJPFUDXAAFHNQ-SNVBAGLBSA-N 0 1 319.455 3.587 10 30 DHEEMN C[C@@H](c1cccc(C#N)c1)N1CCC(c2noc(C3CC3)n2)CC1 ZINC000333059560 336197557 /nfs/dbraw/zinc/19/75/57/336197557.db2.gz IHYUMMRRYUZCQF-ZDUSSCGKSA-N 0 1 322.412 3.759 10 30 DHEEMN N#C[C@H]1CCC[C@H]1NC1CC(c2cccc(Br)c2)C1 ZINC000061891970 340746873 /nfs/dbraw/zinc/74/68/73/340746873.db2.gz WUMFKQYTWIRJJB-FKFRUQKQSA-N 0 1 319.246 3.977 10 30 DHEEMN C[C@@H](NCc1ccc(C#N)o1)c1cccc(Br)c1 ZINC000135139184 341232087 /nfs/dbraw/zinc/23/20/87/341232087.db2.gz GBHNBNYNQVSBSU-SNVBAGLBSA-N 0 1 305.175 3.765 10 30 DHEEMN CCCOc1ccc(C=NNc2ccccc2[N+](=O)[O-])c(O)c1 ZINC000004920012 520322869 /nfs/dbraw/zinc/32/28/69/520322869.db2.gz GLEPTLUYSWJKQZ-GZTJUZNOSA-N 0 1 315.329 3.535 10 30 DHEEMN Cc1csc([C@H]2CCCN(Cc3ccc(C#N)cc3F)C2)n1 ZINC000156970686 526442722 /nfs/dbraw/zinc/44/27/22/526442722.db2.gz CGFGZMIWNFBYJW-HNNXBMFYSA-N 0 1 315.417 3.842 10 30 DHEEMN Cc1sc(NC(=O)CN[C@@H](C)c2cccs2)c(C#N)c1C ZINC000182205347 526881009 /nfs/dbraw/zinc/88/10/09/526881009.db2.gz WUJPFUDXAAFHNQ-JTQLQIEISA-N 0 1 319.455 3.587 10 30 DHEEMN C=CCC[C@H](O)CN(Cc1ccco1)Cc1ccc(F)cc1 ZINC000036102491 518726579 /nfs/dbraw/zinc/72/65/79/518726579.db2.gz QHPNPLUAMVZTPV-KRWDZBQOSA-N 0 1 303.377 3.748 10 30 DHEEMN CC[C@@H]([NH2+][C@H]1CCC[C@@H]1C#N)c1cc(Br)ccc1[O-] ZINC000061891405 184193075 /nfs/dbraw/zinc/19/30/75/184193075.db2.gz CKRRCBPNWLDCHX-HONMWMINSA-N 0 1 323.234 3.888 10 30 DHEEMN Cc1oc(NC(=O)[C@@H](C)N[C@@H](C)c2cccs2)c(C#N)c1C ZINC000193217136 337309445 /nfs/dbraw/zinc/30/94/45/337309445.db2.gz UMHOIDQJFYNSEX-WDEREUQCSA-N 0 1 317.414 3.507 10 30 DHEEMN N#CC1(Nc2ccc(F)cc2)CCN(Cc2ccccc2)CC1 ZINC000033605075 526439430 /nfs/dbraw/zinc/43/94/30/526439430.db2.gz GBJAQCLSQLBKOW-UHFFFAOYSA-N 0 1 309.388 3.796 10 30 DHEEMN CN(C)[C@H](CNC(=O)C[C@H]1CCCCC(=O)N1)c1ccsc1 ZINC000329815865 336085597 /nfs/dbraw/zinc/08/55/97/336085597.db2.gz DQLGEHNXGMUCDG-ZIAGYGMSSA-N 0 1 323.462 3.597 10 30 DHEEMN N#Cc1ccc(NCCc2nc3ccc(F)cc3[nH]2)cc1Cl ZINC000301742451 336326911 /nfs/dbraw/zinc/32/69/11/336326911.db2.gz YROVMNLZMYCWNA-UHFFFAOYSA-N 0 1 314.751 3.882 10 30 DHEEMN Cc1oc(NC(=O)[C@@H](C)N[C@H](C)c2cccs2)c(C#N)c1C ZINC000193217168 337309432 /nfs/dbraw/zinc/30/94/32/337309432.db2.gz UMHOIDQJFYNSEX-GHMZBOCLSA-N 0 1 317.414 3.507 10 30 DHEEMN C=CCN(Cc1ccc(C)s1)Cc1cc(C#CCO)cs1 ZINC000067789015 563457345 /nfs/dbraw/zinc/45/73/45/563457345.db2.gz ZPEREBKYGJUKOZ-UHFFFAOYSA-N 0 1 317.479 3.650 10 30 DHEEMN N#Cc1cc(Cl)ccc1NCCc1nc2ccc(F)cc2[nH]1 ZINC000301731855 336326250 /nfs/dbraw/zinc/32/62/50/336326250.db2.gz STNYKXSYMDZLFX-UHFFFAOYSA-N 0 1 314.751 3.882 10 30 DHEEMN CC(=Nn1c(-c2ccccc2)n[nH]c1=S)c1ccc(O)cc1 ZINC000005223308 181218385 /nfs/dbraw/zinc/21/83/85/181218385.db2.gz IHGMKUFARNMNGS-YBFXNURJSA-N 0 1 310.382 3.586 10 30 DHEEMN CC(=NNc1nc2ccccc2s1)c1ccc2c(c1)OCO2 ZINC000005161493 181211902 /nfs/dbraw/zinc/21/19/02/181211902.db2.gz ILTZFGLQVVJAHO-VCHYOVAHSA-N 0 1 311.366 3.861 10 30 DHEEMN C[C@H]1CCc2nc(NC(=O)c3cnc4ccc[nH]c3-4)sc2C1 ZINC000330137658 336116873 /nfs/dbraw/zinc/11/68/73/336116873.db2.gz NYUASSKLMYDNKI-VIFPVBQESA-N 0 1 312.398 3.781 10 30 DHEEMN Cc1cnn([C@@H]2CCCN(CC#Cc3ccc(Cl)cc3)C2)c1 ZINC000177142982 337154331 /nfs/dbraw/zinc/15/43/31/337154331.db2.gz JAFDVKOZWLQABG-GOSISDBHSA-N 0 1 313.832 3.534 10 30 DHEEMN N#C[C@@H]1CCC[C@@H]1NC1CC(c2ccccc2Br)C1 ZINC000061892013 184192964 /nfs/dbraw/zinc/19/29/64/184192964.db2.gz GYLBBCZUUXGRKD-ITDKRANNSA-N 0 1 319.246 3.977 10 30 DHEEMN N#C[C@@H]1CCC[C@H]1N[C@@H]1CCc2c1cccc2Br ZINC000232467877 340632652 /nfs/dbraw/zinc/63/26/52/340632652.db2.gz ZLIRBZLPNROIBR-COLVAYQJSA-N 0 1 305.219 3.718 10 30 DHEEMN O=C(C=C(O)C=Cc1ccc(O)cc1)CCc1ccc(O)cc1 ZINC000103551581 560051699 /nfs/dbraw/zinc/05/16/99/560051699.db2.gz XLKHKZCPVAHTFN-ASGMHVKPSA-N 0 1 310.349 3.755 10 30 biogenic,in-vitro DHEEMN O=C(C=Cc1ccc(O)cc1)C=C(O)CCc1ccc(O)cc1 ZINC000103551581 560051700 /nfs/dbraw/zinc/05/17/00/560051700.db2.gz XLKHKZCPVAHTFN-ASGMHVKPSA-N 0 1 310.349 3.755 10 30 biogenic,in-vitro DHEEMN Cc1cccc([C@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)c1 ZINC000017031801 182070234 /nfs/dbraw/zinc/07/02/34/182070234.db2.gz RMNMSSDXBADCPS-NJAFHUGGSA-N 0 1 308.425 3.681 10 30 DHEEMN N#CCCCOc1cccc(CN[C@@H]2CCOc3ccccc32)c1 ZINC000237825678 332392823 /nfs/dbraw/zinc/39/28/23/332392823.db2.gz OVQSPILAFKWJGC-LJQANCHMSA-N 0 1 322.408 3.983 10 30 DHEEMN C=CCOc1ccc(CNCc2ccccc2OC)cc1OC ZINC000013720499 519034546 /nfs/dbraw/zinc/03/45/46/519034546.db2.gz INALEHMBOIEQLN-UHFFFAOYSA-N 0 1 313.397 3.558 10 30 DHEEMN S=c1[nH]nc(-c2ccco2)n1N=Cc1cccc(Cl)c1 ZINC000015986625 182028014 /nfs/dbraw/zinc/02/80/14/182028014.db2.gz QIHKXJMAMVEEJC-NVNXTCNLSA-N 0 1 304.762 3.736 10 30 DHEEMN C=CCCCCCN1CCCC[C@H]1c1nnc2n1CCCC2 ZINC000193325577 337310446 /nfs/dbraw/zinc/31/04/46/337310446.db2.gz GSTBCQDXPINEAV-INIZCTEOSA-N 0 1 302.466 3.888 10 30 DHEEMN N#C[C@@H]1CCC[C@@H]1NC1CC(c2cccc(Br)c2)C1 ZINC000061891973 340746926 /nfs/dbraw/zinc/74/69/26/340746926.db2.gz WUMFKQYTWIRJJB-QTISTPMNSA-N 0 1 319.246 3.977 10 30 DHEEMN CC[C@@H]([NH2+][C@@H]1CCC[C@@H]1C#N)c1cc(Br)ccc1[O-] ZINC000061891403 184193245 /nfs/dbraw/zinc/19/32/45/184193245.db2.gz CKRRCBPNWLDCHX-LERXQTSPSA-N 0 1 323.234 3.888 10 30 DHEEMN C=CCCCCCN1CCCC[C@@H]1c1nnc2n1CCCC2 ZINC000193325562 337310474 /nfs/dbraw/zinc/31/04/74/337310474.db2.gz GSTBCQDXPINEAV-MRXNPFEDSA-N 0 1 302.466 3.888 10 30 DHEEMN C=CCNCc1cc(Br)cc(OC)c1OCCC ZINC000020934233 518952355 /nfs/dbraw/zinc/95/23/55/518952355.db2.gz FXUVRURLBTVRKC-UHFFFAOYSA-N 0 1 314.223 3.522 10 30 DHEEMN C[C@@H]1CCc2nc(NC(=O)c3ccc4cncn4c3)sc2C1 ZINC000328877111 334762840 /nfs/dbraw/zinc/76/28/40/334762840.db2.gz SZDXPXUAUKCTKC-SNVBAGLBSA-N 0 1 312.398 3.552 10 30 DHEEMN Cc1cc(Sc2nc(-c3cccs3)n[nH]2)c(C#N)c(C)n1 ZINC000301787119 336329852 /nfs/dbraw/zinc/32/98/52/336329852.db2.gz PHXHEDWPSWBAHS-UHFFFAOYSA-N 0 1 313.411 3.568 10 30 DHEEMN Cc1cnn([C@H]2CCC[N@@H+](CC#Cc3ccc(Cl)cc3)C2)c1 ZINC000177142997 337154205 /nfs/dbraw/zinc/15/42/05/337154205.db2.gz JAFDVKOZWLQABG-SFHVURJKSA-N 0 1 313.832 3.534 10 30 DHEEMN Cc1cnn([C@H]2CCCN(CC#Cc3ccc(Cl)cc3)C2)c1 ZINC000177142997 337154206 /nfs/dbraw/zinc/15/42/06/337154206.db2.gz JAFDVKOZWLQABG-SFHVURJKSA-N 0 1 313.832 3.534 10 30 DHEEMN Cc1csc([C@@H]2CCCN(Cc3ccc(C#N)c(F)c3)C2)n1 ZINC000191977758 337302523 /nfs/dbraw/zinc/30/25/23/337302523.db2.gz DQLOERGHIJTHHC-OAHLLOKOSA-N 0 1 315.417 3.842 10 30 DHEEMN N#C[C@@H]1CCC[C@H]1N[C@H]1CCc2c1cccc2Br ZINC000300534021 340230524 /nfs/dbraw/zinc/23/05/24/340230524.db2.gz ZLIRBZLPNROIBR-VQISRLSMSA-N 0 1 305.219 3.718 10 30 DHEEMN C[C@H](NCc1ccc(C#N)o1)c1cccc(Br)c1 ZINC000135139167 341232114 /nfs/dbraw/zinc/23/21/14/341232114.db2.gz GBHNBNYNQVSBSU-JTQLQIEISA-N 0 1 305.175 3.765 10 30 DHEEMN C=CCC[C@H](O)CN(Cc1ccco1)Cc1ccc(OC)cc1 ZINC000036102134 518726424 /nfs/dbraw/zinc/72/64/24/518726424.db2.gz MUYSBXBKTREPMV-KRWDZBQOSA-N 0 1 315.413 3.618 10 30 DHEEMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(C)c([N+](=O)[O-])c1 ZINC000005070907 181201285 /nfs/dbraw/zinc/20/12/85/181201285.db2.gz ZMSOHCPEGDJXOE-YBFXNURJSA-N 0 1 309.329 3.616 10 30 DHEEMN CCc1nc(SCc2cccc3ccccc32)[nH]c(=O)c1C#N ZINC000005238889 181220543 /nfs/dbraw/zinc/22/05/43/181220543.db2.gz OLJZPFJCKGZBBH-UHFFFAOYSA-N 0 1 321.405 3.649 10 30 DHEEMN COc1ccc(NC2(C#N)CCN(Cc3ccccc3)CC2)cc1 ZINC000039203977 183014761 /nfs/dbraw/zinc/01/47/61/183014761.db2.gz XXKNWIAJOFDAHK-UHFFFAOYSA-N 0 1 321.424 3.665 10 30 DHEEMN CC[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)c1cc(Br)ccc1[O-] ZINC000061891402 184192931 /nfs/dbraw/zinc/19/29/31/184192931.db2.gz CKRRCBPNWLDCHX-DDTOSNHZSA-N 0 1 323.234 3.888 10 30 DHEEMN C[C@H](c1cccc(C#N)c1)N1CCC(c2noc(C3CC3)n2)CC1 ZINC000333059559 336197524 /nfs/dbraw/zinc/19/75/24/336197524.db2.gz IHYUMMRRYUZCQF-CYBMUJFWSA-N 0 1 322.412 3.759 10 30 DHEEMN CC(=NNc1ccc(C(F)(F)F)cn1)c1ccc([N+](=O)[O-])cc1 ZINC000006297148 181327173 /nfs/dbraw/zinc/32/71/73/181327173.db2.gz MUJJADYIRLRGLT-DJKKODMXSA-N 0 1 324.262 3.845 10 30 DHEEMN O=C(NO)/C(CCCCCCc1ccc2ccccc2c1)=N/O ZINC000584652450 337381095 /nfs/dbraw/zinc/38/10/95/337381095.db2.gz UBDPAFGUUQAJAW-HTXNQAPBSA-N 0 1 314.385 3.668 10 30 DHEEMN N#C[C@@H]1CCC[C@H]1NC1CC(c2ccccc2Br)C1 ZINC000061892012 184192919 /nfs/dbraw/zinc/19/29/19/184192919.db2.gz GYLBBCZUUXGRKD-PIISCBOPSA-N 0 1 319.246 3.977 10 30 DHEEMN N#CCCCCN1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161174824 333372140 /nfs/dbraw/zinc/37/21/40/333372140.db2.gz PRGIHDDQCOXMKJ-HUUCEWRRSA-N 0 1 312.335 3.507 10 30 DHEEMN N#Cc1cc(F)c(NCCc2nc3ccc(F)cc3[nH]2)c(F)c1 ZINC000301740352 336326866 /nfs/dbraw/zinc/32/68/66/336326866.db2.gz XKNMXEWQAXMOEX-UHFFFAOYSA-N 0 1 316.286 3.506 10 30 DHEEMN N#CCCCOc1cccc(CN[C@H]2COc3ccccc32)c1 ZINC000105468201 336387680 /nfs/dbraw/zinc/38/76/80/336387680.db2.gz RBTNFNIACBLSGS-SFHVURJKSA-N 0 1 308.381 3.592 10 30 DHEEMN Cc1nc2c(s1)CCC[C@@H]2CNC(=O)Nc1cnccc1C ZINC000328616458 563929875 /nfs/dbraw/zinc/92/98/75/563929875.db2.gz BSPWJLOVUXQEQS-GFCCVEGCSA-N 0 1 316.430 3.601 10 30 DHEEMN N#CCC[NH2+]CCCCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000584651280 337380879 /nfs/dbraw/zinc/38/08/79/337380879.db2.gz OLMPNIAQJJINFA-UHFFFAOYSA-N 0 1 302.809 3.584 10 30 DHEEMN Cc1nc2c(s1)CCC[C@H]2CNC(=O)Nc1cnccc1C ZINC000328616459 563929823 /nfs/dbraw/zinc/92/98/23/563929823.db2.gz BSPWJLOVUXQEQS-LBPRGKRZSA-N 0 1 316.430 3.601 10 30 DHEEMN Cc1nc2c(s1)CCC[C@@H]2CNC([O-])=[NH+]c1nc(C)c(C)o1 ZINC000328632110 563929924 /nfs/dbraw/zinc/92/99/24/563929924.db2.gz RORIDWMHSJKLPT-LLVKDONJSA-N 0 1 320.418 3.502 10 30 DHEEMN Cc1ccc([C@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)cc1 ZINC000017031809 182070130 /nfs/dbraw/zinc/07/01/30/182070130.db2.gz CSMWHVVZRQKPJK-NJAFHUGGSA-N 0 1 308.425 3.681 10 30 DHEEMN CN(C)[C@H](CNC(=O)C[C@@H]1CCCCC(=O)N1)c1ccsc1 ZINC000329815861 336085473 /nfs/dbraw/zinc/08/54/73/336085473.db2.gz DQLGEHNXGMUCDG-UONOGXRCSA-N 0 1 323.462 3.597 10 30 DHEEMN C#CCCOc1ccc(CN[C@@H]2CCOc3ccccc32)cc1 ZINC000172112114 337089817 /nfs/dbraw/zinc/08/98/17/337089817.db2.gz XLMXNTKWCIOCSN-LJQANCHMSA-N 0 1 307.393 3.702 10 30 DHEEMN Cc1oc(NC(=O)[C@H](C)N[C@H](C)c2cccs2)c(C#N)c1C ZINC000193217178 337309427 /nfs/dbraw/zinc/30/94/27/337309427.db2.gz UMHOIDQJFYNSEX-MNOVXSKESA-N 0 1 317.414 3.507 10 30 DHEEMN N#C[C@@H]1CCC[C@@H]1N[C@H]1CCc2c1cccc2Br ZINC000300534020 340230547 /nfs/dbraw/zinc/23/05/47/340230547.db2.gz ZLIRBZLPNROIBR-LKTVYLICSA-N 0 1 305.219 3.718 10 30 DHEEMN CC(C)(C#N)CCCC[N@@H+](CCC(=O)[O-])Cc1ccccc1 ZINC000701265067 976999732 /nfs/dbraw/zinc/99/97/32/976999732.db2.gz KDTZAGIKFRXPQE-UHFFFAOYSA-N 0 1 302.418 3.683 10 30 DHEEMN C=CCN(CC=C)Cc1cc(=O)oc2cc(C)c(Cl)cc12 ZINC000072141036 191049879 /nfs/dbraw/zinc/04/98/79/191049879.db2.gz QHBCECAGWVXRIH-UHFFFAOYSA-N 0 1 303.789 3.929 10 30 DHEEMN CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccncc1 ZINC000038889689 183012162 /nfs/dbraw/zinc/01/21/62/183012162.db2.gz QFKCAHLRTVJTKE-UDWIEESQSA-N 0 1 306.369 3.783 10 30 DHEEMN COc1ccc(OC)c(C=NNc2nc3ccccc3s2)c1 ZINC000032664125 182654271 /nfs/dbraw/zinc/65/42/71/182654271.db2.gz KTBWWGFUWGNRND-YVLHZVERSA-N 0 1 313.382 3.760 10 30 DHEEMN C=C(C)COc1c(Cl)cc(Cl)cc1CNCCOC ZINC000062733026 184251581 /nfs/dbraw/zinc/25/15/81/184251581.db2.gz MOGNAQJYRAJKSN-UHFFFAOYSA-N 0 1 304.217 3.684 10 30 DHEEMN N#CCCCCN1C[C@@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000161174580 333372107 /nfs/dbraw/zinc/37/21/07/333372107.db2.gz PRGIHDDQCOXMKJ-LSDHHAIUSA-N 0 1 312.335 3.507 10 30 DHEEMN N#Cc1cccc(Cl)c1NCCc1nc2ccc(F)cc2[nH]1 ZINC000301735351 336326412 /nfs/dbraw/zinc/32/64/12/336326412.db2.gz UVOHKIUPTMNXBM-UHFFFAOYSA-N 0 1 314.751 3.882 10 30 DHEEMN C#CCCOc1ccc(CN[C@H]2CCOc3ccccc32)cc1 ZINC000172112119 337089825 /nfs/dbraw/zinc/08/98/25/337089825.db2.gz XLMXNTKWCIOCSN-IBGZPJMESA-N 0 1 307.393 3.702 10 30 DHEEMN N#Cc1ccc(Cl)cc1NCCc1nc2ccc(F)cc2[nH]1 ZINC000301744532 336327211 /nfs/dbraw/zinc/32/72/11/336327211.db2.gz ZYNZVPYFPZDZEC-UHFFFAOYSA-N 0 1 314.751 3.882 10 30 DHEEMN C=CCC[C@@H](O)CN(Cc1ccco1)Cc1ccc(F)cc1 ZINC000036102492 518718412 /nfs/dbraw/zinc/71/84/12/518718412.db2.gz QHPNPLUAMVZTPV-QGZVFWFLSA-N 0 1 303.377 3.748 10 30 DHEEMN O=C(C=C(O)C=Cc1ccc(O)cc1)CCc1ccc(O)cc1 ZINC000100077401 560053510 /nfs/dbraw/zinc/05/35/10/560053510.db2.gz XLKHKZCPVAHTFN-YLMKKNOUSA-N 0 1 310.349 3.755 10 30 biogenic,in-vitro DHEEMN O=C(C=Cc1ccc(O)cc1)C=C(O)CCc1ccc(O)cc1 ZINC000100077401 560053512 /nfs/dbraw/zinc/05/35/12/560053512.db2.gz XLKHKZCPVAHTFN-YLMKKNOUSA-N 0 1 310.349 3.755 10 30 biogenic,in-vitro DHEEMN Cc1nc2c(s1)CCC[C@H]2CNC([O-])=[NH+]c1nc(C)c(C)o1 ZINC000328632111 563929887 /nfs/dbraw/zinc/92/98/87/563929887.db2.gz RORIDWMHSJKLPT-NSHDSACASA-N 0 1 320.418 3.502 10 30 DHEEMN N#CCCCCN1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000161174458 333371791 /nfs/dbraw/zinc/37/17/91/333371791.db2.gz PRGIHDDQCOXMKJ-GJZGRUSLSA-N 0 1 312.335 3.507 10 30 DHEEMN N#Cc1nc(Sc2nc(-c3cccs3)n[nH]2)ccc1Cl ZINC000301532409 336312978 /nfs/dbraw/zinc/31/29/78/336312978.db2.gz PUVJPDLOZDQEQQ-UHFFFAOYSA-N 0 1 319.802 3.604 10 30 DHEEMN N#C[C@H]1CCC[C@@H]1NC1CC(c2cccc(Br)c2)C1 ZINC000061891971 340746859 /nfs/dbraw/zinc/74/68/59/340746859.db2.gz WUMFKQYTWIRJJB-XCAIRMDXSA-N 0 1 319.246 3.977 10 30 DHEEMN N#CCCCCN1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000161174700 333372115 /nfs/dbraw/zinc/37/21/15/333372115.db2.gz PRGIHDDQCOXMKJ-CABCVRRESA-N 0 1 312.335 3.507 10 30 DHEEMN O=[N+]([O-])c1cc(C=NN=c2[nH]c3ccccc3[nH]2)ccc1Cl ZINC000005070778 181201071 /nfs/dbraw/zinc/20/10/71/181201071.db2.gz WFYDNGOUWALQDB-LZYBPNLTSA-N 0 1 315.720 3.571 10 30 DHEEMN COc1cc2nccc(Nc3ccc(C#N)cc3)c2cc1OC ZINC000065005296 184308682 /nfs/dbraw/zinc/30/86/82/184308682.db2.gz DBDDCENEKKBPLV-UHFFFAOYSA-N 0 1 305.337 3.867 10 30 DHEEMN N#CCCCOc1cccc(CN[C@H]2CCOc3ccccc32)c1 ZINC000237826224 332392847 /nfs/dbraw/zinc/39/28/47/332392847.db2.gz OVQSPILAFKWJGC-IBGZPJMESA-N 0 1 322.408 3.983 10 30 DHEEMN C=CCN(Cc1ccc(C)s1)Cc1c(O)cccc1OC ZINC000067561356 518778808 /nfs/dbraw/zinc/77/88/08/518778808.db2.gz GQDJZGXIYMZFRN-UHFFFAOYSA-N 0 1 303.427 3.959 10 30 DHEEMN