smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H](c2ccc(C)o2)C1C(=O)OCc1ccc(OC)cc1 ZINC000004014248 562931886 /nfs/dbraw/zinc/93/18/86/562931886.db2.gz JGLZCHMYOFLXJB-FMQACAFISA-N 0 1 479.529 4.793 1 30 JJEFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(CC#N)c2C)c1Cl ZINC000013801630 562994068 /nfs/dbraw/zinc/99/40/68/562994068.db2.gz KMHLVJAMVJZVMR-UHFFFAOYSA-N 0 1 478.983 4.742 1 30 JJEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000027874187 563052499 /nfs/dbraw/zinc/05/24/99/563052499.db2.gz WDYGFNPGSTZSNU-MUUNZHRXSA-N 0 1 496.014 4.700 1 30 JJEFMN CCCCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043620417 563170805 /nfs/dbraw/zinc/17/08/05/563170805.db2.gz TVKISYBMEMNTEV-QFIPXVFZSA-O 0 1 481.635 4.659 1 30 JJEFMN COc1ccccc1NS(=O)(=O)c1ccc2oc(SCc3ccc(C#N)cc3)nc2c1 ZINC000003228924 562926826 /nfs/dbraw/zinc/92/68/26/562926826.db2.gz WHTITULTEDXNBO-UHFFFAOYSA-N 0 1 451.529 4.801 3 30 aggregator JJEFMN N[C@@H](CS)C(=O)Nc1ccc(NC(=O)c2cccc3ccccc32)c(C(=O)c2ccccc2)c1 ZINC000013863779 563003546 /nfs/dbraw/zinc/00/35/46/563003546.db2.gz WHLVLSSKOLXXGV-QHCPKHFHSA-N 0 1 469.566 4.519 1 30 JJEFMN CCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1 ZINC000038142579 563131338 /nfs/dbraw/zinc/13/13/38/563131338.db2.gz MBLVXQPJYCMRNA-OWSFEGEDSA-N 0 1 463.538 4.713 1 30 JJEFMN N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2[O-])cc1-c1cccc(NC(=O)CCC[NH3+])c1 ZINC000049808319 563204306 /nfs/dbraw/zinc/20/43/06/563204306.db2.gz FPOGTNUPLKGKAG-UHFFFAOYSA-N 0 1 497.580 4.984 1 30 JJEFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C)c2C#N)c1Cl ZINC000013560324 562975347 /nfs/dbraw/zinc/97/53/47/562975347.db2.gz JOBUYXCZCOHOSS-UHFFFAOYSA-N 0 1 464.956 4.548 1 30 JJEFMN Cc1onc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(CC#N)c2C)c1Cl ZINC000013801686 562994144 /nfs/dbraw/zinc/99/41/44/562994144.db2.gz FBGBBRHEZOFDIS-UHFFFAOYSA-N 0 1 478.983 4.742 1 30 JJEFMN C=CCOc1ccc(CN2CCC3(CC2)C(=O)N[C@H](CC2CCCCC2)C(=O)N3CCCC)cc1 ZINC000038157779 563132919 /nfs/dbraw/zinc/13/29/19/563132919.db2.gz JJNYBXIEFAYFKB-AREMUKBSSA-N 0 1 481.681 4.684 1 30 JJEFMN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccnc(C#N)c2)cc1 ZINC000038514379 563134846 /nfs/dbraw/zinc/13/48/46/563134846.db2.gz VZIYZFBXDMSXNC-UHFFFAOYSA-N 0 1 453.951 4.936 1 30 JJEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@H](C)C2 ZINC000040423181 563142231 /nfs/dbraw/zinc/14/22/31/563142231.db2.gz RGIHNCPDOQLMPX-BZQUYTCOSA-N 0 1 481.474 4.574 1 30 JJEFMN O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1 ZINC000043062179 563165798 /nfs/dbraw/zinc/16/57/98/563165798.db2.gz HXABVMBQSMDUNX-OEAKJJBVSA-N 0 1 454.964 4.976 1 30 JJEFMN CCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043871779 563171259 /nfs/dbraw/zinc/17/12/59/563171259.db2.gz FGHXZNZJSPIDGC-JOCHJYFZSA-O 0 1 481.635 4.659 1 30 JJEFMN CCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043967772 563171476 /nfs/dbraw/zinc/17/14/76/563171476.db2.gz FTNRDGGWZSBGKV-HSZRJFAPSA-O 0 1 495.662 4.785 1 30 JJEFMN C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1C[C@@H]1[C@H]4CCC[C@H]4CC[C@@H]13)[C@]2([C@@H](N)C=O)[C@H]1CCC[C@H]([C@H](O)CCO)C1 ZINC000085544860 291533253 /nfs/dbraw/zinc/53/32/53/291533253.db2.gz UCLMKEZFZBTHAX-WGTLLLGLSA-N 0 1 469.710 4.723 1 30 biogenic,in-vitro JJEFMN C=C1NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H](c2ccc(C)o2)C1C(=O)OCCOc1ccccc1 ZINC000004004977 562931861 /nfs/dbraw/zinc/93/18/61/562931861.db2.gz LYRVTNLXDCBQMP-CABSLGJZSA-N 0 1 479.529 4.664 1 30 JJEFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C#N)c2C)c1Cl ZINC000013801627 562994079 /nfs/dbraw/zinc/99/40/79/562994079.db2.gz VVYTWJHISUNCOV-UHFFFAOYSA-N 0 1 464.956 4.548 1 30 JJEFMN CCc1cccc(N(C)C(=N)Nc2cc(Br)cc([S@](C)=O)c2Br)c1 ZINC000027426381 563043987 /nfs/dbraw/zinc/04/39/87/563043987.db2.gz ZBKFVIJWQHLDHD-XMMPIXPASA-N 0 1 473.234 4.594 1 30 JJEFMN CC1(C)C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 ZINC000045340169 563191352 /nfs/dbraw/zinc/19/13/52/563191352.db2.gz XYBUMIJYANFGEV-NIUGFEKISA-N 0 1 461.418 4.868 1 30 JJEFMN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CCN(CCO)CC2)cc1 ZINC000049034645 563198455 /nfs/dbraw/zinc/19/84/55/563198455.db2.gz OFAWVNTWBAYIQM-VOTSOKGWSA-N 0 1 492.627 4.767 1 30 JJEFMN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CCN(CCO)CC2)c1 ZINC000049088870 563201723 /nfs/dbraw/zinc/20/17/23/563201723.db2.gz JPINQKLMVKTGTL-AATRIKPKSA-N 0 1 492.627 4.767 1 30 JJEFMN C=C(C)[C@H]1Cc2c(O)c3c(=O)cc4c(c-3oc2C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O)C=CC(C)(C)O4 ZINC000100773657 574418604 /nfs/dbraw/zinc/41/86/04/574418604.db2.gz BPBNMDXSLVPNFT-MRXNPFEDSA-N 0 1 498.531 4.956 1 30 endogenous,in-man JJEFMN C=C(C)[C@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O ZINC000100773657 574418605 /nfs/dbraw/zinc/41/86/05/574418605.db2.gz BPBNMDXSLVPNFT-MRXNPFEDSA-N 0 1 498.531 4.956 1 30 endogenous,in-man JJEFMN N#Cc1cccc([C@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 ZINC000026508912 563029584 /nfs/dbraw/zinc/02/95/84/563029584.db2.gz LHGHKGDNPSLMDX-MHZLTWQESA-N 0 1 471.568 4.599 1 30 JJEFMN C=CCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027734057 563050776 /nfs/dbraw/zinc/05/07/76/563050776.db2.gz OVNZBUBAWDBPKW-PKTZIBPZSA-N 0 1 475.010 4.578 1 30 JJEFMN CC(C)c1ccccc1SC1=C([O-])O[C@](CCC(=O)N2CC[NH2+]CC2)(c2ccccc2)CC1=O ZINC000027850888 563051867 /nfs/dbraw/zinc/05/18/67/563051867.db2.gz IMOXXXULIJPOOD-MHZLTWQESA-N 0 1 480.630 4.726 1 30 JJEFMN N#CC1(c2ccc(Cl)cc2)CCN(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)CC1 ZINC000029125883 563095003 /nfs/dbraw/zinc/09/50/03/563095003.db2.gz UNSAORXJNFYGOX-UHFFFAOYSA-N 0 1 478.445 4.704 1 30 JJEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@@H](C)C2 ZINC000040423179 563142234 /nfs/dbraw/zinc/14/22/34/563142234.db2.gz RGIHNCPDOQLMPX-MQNRADLISA-N 0 1 481.474 4.574 1 30 JJEFMN C=CCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000040720241 563147570 /nfs/dbraw/zinc/14/75/70/563147570.db2.gz OVNZBUBAWDBPKW-XZOQPEGZSA-N 0 1 475.010 4.578 1 30 JJEFMN Cc1ccccc1/C=C1\CN(C)C[C@@]2(C1=O)[C@@H](c1ccccc1C)CN(C)[C@]21c2ccccc2NC1=O ZINC000040863779 563150705 /nfs/dbraw/zinc/15/07/05/563150705.db2.gz FZKFEVNLPLZRKX-WPMCYZOZSA-N 0 1 491.635 4.765 1 30 JJEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C2CCCC2)C2=C1C(=O)CC(C)(C)C2 ZINC000040949619 563159243 /nfs/dbraw/zinc/15/92/43/563159243.db2.gz LZKNKGJVMIBSLT-RUZDIDTESA-N 0 1 487.522 4.702 1 30 JJEFMN N#Cc1c(-c2cccc(NC(=O)CC[NH3+])c2)cc(-c2ccccc2[O-])nc1NC(=O)c1ccccc1 ZINC000049807565 563204223 /nfs/dbraw/zinc/20/42/23/563204223.db2.gz OGQQCQMTFHRXRE-UHFFFAOYSA-N 0 1 477.524 4.532 1 30 JJEFMN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@H]2c3ccnc(N)c3C=C[C@H]2CO)c1 ZINC000085631639 560067796 /nfs/dbraw/zinc/06/77/96/560067796.db2.gz ARJBHIWXJNLPDV-CCLHPLFOSA-N 0 1 494.632 4.967 1 30 biogenic,in-vitro JJEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1 ZINC000013589496 562978007 /nfs/dbraw/zinc/97/80/07/562978007.db2.gz ASJFFPIKUVTYEV-MHZLTWQESA-N 0 1 481.987 4.704 1 30 JJEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(Cc3ccccc3Cl)C2=O)cc1 ZINC000013589486 562978032 /nfs/dbraw/zinc/97/80/32/562978032.db2.gz QQBJGMOFEGWNEB-NDEPHWFRSA-N 0 1 496.014 4.700 1 30 JJEFMN O=C([O-])[C@@H]1CCC[N@@H+](CCON=C(c2ccc(F)cc2Cl)c2ccc(F)cc2Cl)C1 ZINC000013800039 562993720 /nfs/dbraw/zinc/99/37/20/562993720.db2.gz LBLDPAGLAIMOTC-CYBMUJFWSA-N 0 1 457.304 4.837 1 30 JJEFMN CN1CCN(CC#CCCC2(C3(O)c4ccccc4Oc4ccccc43)SCCCS2)CC1 ZINC000019367948 563015057 /nfs/dbraw/zinc/01/50/57/563015057.db2.gz VNDZAHPECBTXFW-UHFFFAOYSA-N 0 1 480.699 4.626 1 30 JJEFMN C=CCN(C(=O)[C@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027554661 563046258 /nfs/dbraw/zinc/04/62/58/563046258.db2.gz ICAYVMSPKGSJJX-FQEVSTJZSA-N 0 1 457.014 4.573 1 30 JJEFMN N=C(N)NC(O)=Cn1c(-c2csc3ccccc32)ccc1-c1cccc(Br)c1 ZINC000029040157 563091261 /nfs/dbraw/zinc/09/12/61/563091261.db2.gz UDHQZLGGOYTZNN-UHFFFAOYSA-N 0 1 453.365 4.599 1 30 JJEFMN CCCCCCCCCCCCn1nnc([C@H](C#N)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 ZINC000043273668 563168995 /nfs/dbraw/zinc/16/89/95/563168995.db2.gz NUWAJXOGEPOGHV-FQEVSTJZSA-N 0 1 486.617 4.866 1 30 JJEFMN CCCCCCCCCCCCOC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439724 563169940 /nfs/dbraw/zinc/16/99/40/563169940.db2.gz WNCMKZYTLBIUSK-QFIPXVFZSA-O 0 1 468.592 4.695 1 30 JJEFMN CCCCCCCCCCCC(=O)NC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCC ZINC000043620418 563170811 /nfs/dbraw/zinc/17/08/11/563170811.db2.gz TVKISYBMEMNTEV-JOCHJYFZSA-O 0 1 481.635 4.659 1 30 JJEFMN C=C1NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H](c2ccc(C)o2)C1C(=O)OCCOc1ccccc1 ZINC000004004976 562931821 /nfs/dbraw/zinc/93/18/21/562931821.db2.gz LYRVTNLXDCBQMP-OZLDIJEQSA-N 0 1 479.529 4.664 1 30 JJEFMN CC(C)c1ccccc1SC1=C([O-])O[C@@](CCC(=O)N2CC[NH2+]CC2)(c2ccccc2)CC1=O ZINC000027850880 563051896 /nfs/dbraw/zinc/05/18/96/563051896.db2.gz IMOXXXULIJPOOD-HHHXNRCGSA-N 0 1 480.630 4.726 1 30 JJEFMN COCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1 ZINC000028896768 563085703 /nfs/dbraw/zinc/08/57/03/563085703.db2.gz ZKHOXOSYKYODTH-UHFFFAOYSA-N 0 1 455.539 4.725 1 30 JJEFMN CCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1 ZINC000038142591 563131369 /nfs/dbraw/zinc/13/13/69/563131369.db2.gz IWEUQSCUBLQJOC-NRFANRHFSA-N 0 1 451.527 4.704 1 30 JJEFMN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CCN(C)CC2)cn1 ZINC000049034729 563198592 /nfs/dbraw/zinc/19/85/92/563198592.db2.gz PBWBADGNVJJHFC-GQCTYLIASA-N 0 1 463.589 4.799 1 30 JJEFMN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CCN(C)CC2)n1 ZINC000049035021 563198677 /nfs/dbraw/zinc/19/86/77/563198677.db2.gz RDFXBYJUHGEYHA-VOTSOKGWSA-N 0 1 463.589 4.799 1 30 JJEFMN CCCCCCCCC[C@@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)NC1=O ZINC000049771161 563203454 /nfs/dbraw/zinc/20/34/54/563203454.db2.gz ISEKDYYJOGFFMZ-SANMLTNESA-N 0 1 458.647 4.759 1 30 JJEFMN C=C(C)[C@@H]1Cc2c(O)c3c(=O)cc4c(c-3oc2C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O)C=CC(C)(C)O4 ZINC000059762289 574415340 /nfs/dbraw/zinc/41/53/40/574415340.db2.gz BPBNMDXSLVPNFT-INIZCTEOSA-N 0 1 498.531 4.956 1 30 endogenous,in-man JJEFMN C=C(C)[C@@H]1Cc2c(oc3c4c(cc(O)c3c2=O)OC(C)(C)C=C4)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O ZINC000059762289 574415341 /nfs/dbraw/zinc/41/53/41/574415341.db2.gz BPBNMDXSLVPNFT-INIZCTEOSA-N 0 1 498.531 4.956 1 30 endogenous,in-man JJEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CCC[C@H]([C@H](O)CCCO)C1 ZINC000085544901 291533261 /nfs/dbraw/zinc/53/32/61/291533261.db2.gz MGPICXCCZUPHAY-OZAQCBFGSA-N 0 1 457.699 4.867 1 30 biogenic,in-vitro JJEFMN N#Cc1ccc([C@@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000026566466 563029655 /nfs/dbraw/zinc/02/96/55/563029655.db2.gz FIKYOKVYSGOGJU-HHHXNRCGSA-N 0 1 471.568 4.599 1 30 JJEFMN N#Cc1cccc(CN(Cc2cnc[nH]2)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c1 ZINC000026662017 563032844 /nfs/dbraw/zinc/03/28/44/563032844.db2.gz JOZGNMKWXCTNDD-UHFFFAOYSA-N 0 1 483.597 4.630 1 30 JJEFMN CN(C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc([N+](=O)[O-])cc3c(=O)c21 ZINC000027087664 563039401 /nfs/dbraw/zinc/03/94/01/563039401.db2.gz FYPUZALVHDRQNW-DZFJRQEYSA-N 0 1 486.494 4.926 1 30 JJEFMN CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)CN(CC)CC)sc3c(OC)c2s1 ZINC000027182491 563040802 /nfs/dbraw/zinc/04/08/02/563040802.db2.gz MWSHUMGVAPZFAV-UHFFFAOYSA-N 0 1 478.644 4.774 1 30 JJEFMN C=CCN(C(=O)[C@@H](C)C1(O)CCN(CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027554659 563046274 /nfs/dbraw/zinc/04/62/74/563046274.db2.gz ICAYVMSPKGSJJX-HXUWFJFHSA-N 0 1 457.014 4.573 1 30 JJEFMN COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1 ZINC000028896797 563085710 /nfs/dbraw/zinc/08/57/10/563085710.db2.gz MBCSWJAXGYYUOD-UHFFFAOYSA-N 0 1 499.592 4.741 1 30 JJEFMN Cc1ccc(C(C(=O)NCCCN2CCC(C#N)(c3ccccn3)CC2)c2ccc(C)cc2)cc1 ZINC000029390268 563101636 /nfs/dbraw/zinc/10/16/36/563101636.db2.gz IMPIFDDTYWWFKQ-UHFFFAOYSA-N 0 1 466.629 4.894 1 30 JJEFMN CCCCCCCCCCCCn1nnc([C@@H](C#N)C(=O)Nc2c(OC)cc(OC)cc2OC)n1 ZINC000043273666 563169024 /nfs/dbraw/zinc/16/90/24/563169024.db2.gz NUWAJXOGEPOGHV-HXUWFJFHSA-N 0 1 486.617 4.866 1 30 JJEFMN C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)C(=O)Cc2ccc(O)cc2O)c1O ZINC000059586137 291531216 /nfs/dbraw/zinc/53/12/16/291531216.db2.gz WIZTTYONBFRXCA-SYZMQFJCSA-N 0 1 472.534 4.585 1 30 biogenic,in-vitro JJEFMN C[C@@H](CC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1)CC(C)(C)C ZINC000013863770 563003578 /nfs/dbraw/zinc/00/35/78/563003578.db2.gz UQQUIKNDSPUISB-JXFKEZNVSA-N 0 1 455.624 4.514 1 30 JJEFMN CCCCCCCCOC(=O)CCN1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 ZINC000038159411 563132998 /nfs/dbraw/zinc/13/29/98/563132998.db2.gz WAATUWZSBRKBAL-UHFFFAOYSA-N 0 1 474.642 4.731 1 30 JJEFMN CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000045284333 563183642 /nfs/dbraw/zinc/18/36/42/563183642.db2.gz GCLCLKDSVFVUAN-ZMOGYAJESA-N 0 1 460.402 4.818 1 30 JJEFMN C=CCOc1cc(/C=C/C(=O)c2c(O)cc(O)cc2OC)cc(OCC=C)c1Br ZINC000045339376 563191090 /nfs/dbraw/zinc/19/10/90/563191090.db2.gz GXGWFULBDIOPAN-VOTSOKGWSA-N 0 1 461.308 4.895 1 30 JJEFMN CCCCCCCCC[C@]1(c2cc(C)c(NC(=O)CN(CC)CC)c(C)c2)NC(=O)NC1=O ZINC000049771162 563203474 /nfs/dbraw/zinc/20/34/74/563203474.db2.gz ISEKDYYJOGFFMZ-AREMUKBSSA-N 0 1 458.647 4.759 1 30 JJEFMN C=C1NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H](c2ccc(C)o2)C1C(=O)OCc1ccc(OC)cc1 ZINC000004014244 562931936 /nfs/dbraw/zinc/93/19/36/562931936.db2.gz JGLZCHMYOFLXJB-BXBOBIIGSA-N 0 1 479.529 4.793 1 30 JJEFMN CN(C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc([N+](=O)[O-])cc3c(=O)c21 ZINC000027087670 563039391 /nfs/dbraw/zinc/03/93/91/563039391.db2.gz FYPUZALVHDRQNW-QWGNJLLNSA-N 0 1 486.494 4.926 1 30 JJEFMN CCc1cccc(N(C)C(=N)Nc2cc(Br)cc([S@@](C)=O)c2Br)c1 ZINC000027426376 563043963 /nfs/dbraw/zinc/04/39/63/563043963.db2.gz ZBKFVIJWQHLDHD-DEOSSOPVSA-N 0 1 473.234 4.594 1 30 JJEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C2CCCC2)C2=C1C(=O)CC(C)(C)C2 ZINC000040949617 563159213 /nfs/dbraw/zinc/15/92/13/563159213.db2.gz LZKNKGJVMIBSLT-VWLOTQADSA-N 0 1 487.522 4.702 1 30 JJEFMN CCCCCCCCNc1ccc2c3c1cccc3C(=O)N(CCCN1CCN(C)CC1)C2=O ZINC000049761900 563203339 /nfs/dbraw/zinc/20/33/39/563203339.db2.gz RUWNNODZIUATCP-UHFFFAOYSA-N 0 1 464.654 4.846 1 30 JJEFMN C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H](N)C=O)[C@H]1CCC[C@@H]([C@H](O)CCO)C1 ZINC000085544884 291533251 /nfs/dbraw/zinc/53/32/51/291533251.db2.gz QUHRCFMYULNBOT-IPLQJSLSSA-N 0 1 457.699 4.867 1 30 biogenic,in-vitro JJEFMN N#Cc1cccc(NC(=O)Nc2ccc(C(N)=O)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475846 562967102 /nfs/dbraw/zinc/96/71/02/562967102.db2.gz RPPHDNOQGMTZBS-UHFFFAOYSA-N 0 1 485.563 4.895 1 30 JJEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(c3cccc(Cl)c3)C2=O)cc1 ZINC000013589495 562978059 /nfs/dbraw/zinc/97/80/59/562978059.db2.gz ASJFFPIKUVTYEV-HHHXNRCGSA-N 0 1 481.987 4.704 1 30 JJEFMN CCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1 ZINC000038142616 563131485 /nfs/dbraw/zinc/13/14/85/563131485.db2.gz PMIIRTOUWKTUSF-DORXLWPQSA-N 0 1 463.538 4.870 1 30 JJEFMN N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@@H+]3CCCN(Cc4cccc([O-])c4Cl)CC3)cc2)cc1 ZINC000045189280 563175220 /nfs/dbraw/zinc/17/52/20/563175220.db2.gz MHSBGPPDPVSUPT-VWLOTQADSA-N 0 1 492.019 4.532 1 30 JJEFMN N#Cc1ccc(-c2ccc(OC[C@@H](O)C[N@H+]3CCCN(Cc4cccc([O-])c4Cl)CC3)cc2)cc1 ZINC000045189280 563175221 /nfs/dbraw/zinc/17/52/21/563175221.db2.gz MHSBGPPDPVSUPT-VWLOTQADSA-N 0 1 492.019 4.532 1 30 JJEFMN CCCCCCCC(=O)C=C(O)CCc1cc(OC)c(O)c([C@H]2c3ccnc(N)c3CC[C@@H]2CO)c1 ZINC000085631641 560067748 /nfs/dbraw/zinc/06/77/48/560067748.db2.gz WZAJMVHWZWIFTH-NFQMXDRXSA-N 0 1 496.648 4.886 1 30 biogenic,in-vitro JJEFMN C[C@H](CC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1)CC(C)(C)C ZINC000013863771 563003527 /nfs/dbraw/zinc/00/35/27/563003527.db2.gz UQQUIKNDSPUISB-UZLBHIALSA-N 0 1 455.624 4.514 1 30 JJEFMN N#Cc1ccc([C@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000026566463 563029642 /nfs/dbraw/zinc/02/96/42/563029642.db2.gz FIKYOKVYSGOGJU-MHZLTWQESA-N 0 1 471.568 4.599 1 30 JJEFMN CN(C)C(=O)COc1ccc2c(c1)Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1 ZINC000028641581 563072631 /nfs/dbraw/zinc/07/26/31/563072631.db2.gz JXRNOMQKAQYKAL-UHFFFAOYSA-N 0 1 469.566 4.607 1 30 JJEFMN N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccccn4)CC3)cc2C2=CCCCC2)n1 ZINC000035953166 563121557 /nfs/dbraw/zinc/12/15/57/563121557.db2.gz BJMQKWRHLJKHOC-UHFFFAOYSA-N 0 1 494.599 4.835 1 30 JJEFMN CCCCCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349166 563126531 /nfs/dbraw/zinc/12/65/31/563126531.db2.gz GRDYLJWBEXDAIT-UHFFFAOYSA-N 0 1 467.639 4.837 1 30 JJEFMN Cc1ccc(/C=C2\CN(C)C[C@@]3(C2=O)[C@@H](c2ccc(C)cc2)CN(C)[C@]32c3ccccc3NC2=O)cc1 ZINC000040395668 563139275 /nfs/dbraw/zinc/13/92/75/563139275.db2.gz GPMWWERZJYJEOP-ROADIDSGSA-N 0 1 491.635 4.765 1 30 JJEFMN CCCCCCCCCC(=O)NC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OCCCCC ZINC000043871776 563171273 /nfs/dbraw/zinc/17/12/73/563171273.db2.gz FGHXZNZJSPIDGC-QFIPXVFZSA-O 0 1 481.635 4.659 1 30 JJEFMN N#Cc1c(NC(=O)c2cccs2)nc(-c2ccccc2[O-])cc1-c1cccc(NC(=O)CC[NH3+])c1 ZINC000049803636 563204155 /nfs/dbraw/zinc/20/41/55/563204155.db2.gz XHNROVWJZRHLIY-UHFFFAOYSA-N 0 1 483.553 4.594 1 30 JJEFMN CN(C)C(=O)c1cc(NCc2cnc[nH]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977370 563010487 /nfs/dbraw/zinc/01/04/87/563010487.db2.gz QCSDGVKAAVVIBF-UHFFFAOYSA-N 0 1 463.904 4.680 1 30 JJEFMN C[S@](=O)c1cc(NCc2cnc[nH]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977363 563010546 /nfs/dbraw/zinc/01/05/46/563010546.db2.gz VISPUVFNHYLBPQ-WJOKGBTCSA-N 0 1 454.918 4.715 1 30 JJEFMN N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)c4cccnc4)CC3)cc2C2=CCCCC2)n1 ZINC000035936025 563121409 /nfs/dbraw/zinc/12/14/09/563121409.db2.gz PSWOVPWZYVUKKW-UHFFFAOYSA-N 0 1 480.572 4.906 1 30 JJEFMN CCCCCCCCOc1c(Br)cc(C[NH2+]CCC[P@](=O)([O-])O)cc1OC ZINC000036178189 563123424 /nfs/dbraw/zinc/12/34/24/563123424.db2.gz WECRLAZSZWCWDE-UHFFFAOYSA-N 0 1 466.353 4.854 1 30 JJEFMN CCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1 ZINC000038142592 563131341 /nfs/dbraw/zinc/13/13/41/563131341.db2.gz IWEUQSCUBLQJOC-OAQYLSRUSA-N 0 1 451.527 4.704 1 30 JJEFMN CCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(C)=O ZINC000043439726 563169965 /nfs/dbraw/zinc/16/99/65/563169965.db2.gz WNCMKZYTLBIUSK-JOCHJYFZSA-O 0 1 468.592 4.695 1 30 in-vitro JJEFMN COc1cc(Nc2c3sc(C#CCN4CCN(C)CC4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000023357899 563020134 /nfs/dbraw/zinc/02/01/34/563020134.db2.gz KRYWCAKCQBTPAQ-UHFFFAOYSA-N 0 1 486.428 4.826 1 30 JJEFMN N#Cc1cccc([C@@H](c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)c1 ZINC000026508917 563029517 /nfs/dbraw/zinc/02/95/17/563029517.db2.gz LHGHKGDNPSLMDX-HHHXNRCGSA-N 0 1 471.568 4.599 1 30 JJEFMN C=CCN(C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027734065 563050768 /nfs/dbraw/zinc/05/07/68/563050768.db2.gz OVNZBUBAWDBPKW-DHIUTWEWSA-N 0 1 475.010 4.578 1 30 JJEFMN CSc1ccc(/C=N/n2c(Cc3ccc(SC)cc3)nn(CN3CCN(C)CC3)c2=S)cc1 ZINC000028712451 563076948 /nfs/dbraw/zinc/07/69/48/563076948.db2.gz YNRKBRPYZREPJR-KOEQRZSOSA-N 0 1 498.747 4.536 1 30 JJEFMN N=C(N)NC(O)=Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1ccccc1Cl ZINC000029039656 563091140 /nfs/dbraw/zinc/09/11/40/563091140.db2.gz GCZFPTBMWPRDPZ-UHFFFAOYSA-N 0 1 458.949 4.855 1 30 JJEFMN COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccc(CN(C)C)n4)ccc32)cc(OC)c1OC ZINC000037858233 563130834 /nfs/dbraw/zinc/13/08/34/563130834.db2.gz CAPPESZVRYKZRD-UHFFFAOYSA-N 0 1 493.567 4.732 1 30 JJEFMN CCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1 ZINC000038142618 563131455 /nfs/dbraw/zinc/13/14/55/563131455.db2.gz PMIIRTOUWKTUSF-VQKOGROQSA-N 0 1 463.538 4.870 1 30 JJEFMN C=CCN(C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC(C)=O)C1=O ZINC000040720239 563147554 /nfs/dbraw/zinc/14/75/54/563147554.db2.gz OVNZBUBAWDBPKW-GOTSBHOMSA-N 0 1 475.010 4.578 1 30 JJEFMN Cc1cc2[nH]ccc2cc1Nc1c(C#N)cncc1-c1ccc(OCCN2CCN(C)CC2)cc1 ZINC000040875532 563152321 /nfs/dbraw/zinc/15/23/21/563152321.db2.gz UOHOMVNTUXAPFC-UHFFFAOYSA-N 0 1 466.589 4.780 1 30 JJEFMN CC1(C)C(=NN2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 ZINC000045340167 563191333 /nfs/dbraw/zinc/19/13/33/563191333.db2.gz XYBUMIJYANFGEV-VNAWDFGOSA-N 0 1 461.418 4.868 1 30 JJEFMN CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 ZINC000045340171 563191350 /nfs/dbraw/zinc/19/13/50/563191350.db2.gz XYBUMIJYANFGEV-GLUZGEKLSA-N 0 1 461.418 4.868 1 30 JJEFMN CCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000059111145 717131097 /nfs/dbraw/zinc/13/10/97/717131097.db2.gz MBRLTZVQXZDRBC-JOCHJYFZSA-O 0 1 454.609 4.905 1 30 in-vitro JJEFMN CC[C@H]1C#CC[C@H]([C@H](O)CCc2ccc(O)c(OCCCc3ccnc(N)c3)c2)[C@@H](O)CCCC1 ZINC000085632071 560067632 /nfs/dbraw/zinc/06/76/32/560067632.db2.gz WEVAERHSCXSXFD-CBRSEMLDSA-N 0 1 480.649 4.645 1 30 biogenic,in-vitro JJEFMN C[N@@H+](CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)[N-]S(=O)(=O)c1ccccc1 ZINC000013475310 562966986 /nfs/dbraw/zinc/96/69/86/562966986.db2.gz SHSJNKJJJLNOHA-UHFFFAOYSA-N 0 1 466.603 4.714 1 30 JJEFMN O=C(C#CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013863660 563003485 /nfs/dbraw/zinc/00/34/85/563003485.db2.gz BQMMBUOYOGSCCG-UHFFFAOYSA-N 0 1 464.367 4.564 1 30 JJEFMN N#Cc1cccc(CN2CCC(N(Cc3cccnc3)C(=O)c3cc(F)c(F)cc3F)CC2)c1 ZINC000024875689 563020360 /nfs/dbraw/zinc/02/03/60/563020360.db2.gz MCHMPJWVRBHYOW-UHFFFAOYSA-N 0 1 464.491 4.678 1 30 JJEFMN CCN(CC)CC(=O)Nc1nc2cc3nc(NC(=O)CN4CCCCC4)sc3cc2s1 ZINC000027109657 563040658 /nfs/dbraw/zinc/04/06/58/563040658.db2.gz JVWBZENYCYLQKH-UHFFFAOYSA-N 0 1 460.629 4.910 1 30 JJEFMN N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(Cc3ccccc3Cl)C2=O)cc1 ZINC000027873292 563052505 /nfs/dbraw/zinc/05/25/05/563052505.db2.gz QQBJGMOFEGWNEB-MUUNZHRXSA-N 0 1 496.014 4.700 1 30 JJEFMN N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)n1 ZINC000035953165 563121539 /nfs/dbraw/zinc/12/15/39/563121539.db2.gz ZSVFWIDDNJEWEB-UHFFFAOYSA-N 0 1 494.599 4.835 1 30 JJEFMN CCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1 ZINC000038142577 563131357 /nfs/dbraw/zinc/13/13/57/563131357.db2.gz MBLVXQPJYCMRNA-GLBTYYSXSA-N 0 1 463.538 4.713 1 30 JJEFMN N#Cc1ccc(N2CCc3c2nccc3-n2ccc(-c3nccs3)n2)c(OC(F)(F)F)c1 ZINC000040866874 563151211 /nfs/dbraw/zinc/15/12/11/563151211.db2.gz NLWLHFRIPWSNHF-UHFFFAOYSA-N 0 1 454.437 4.855 1 30 JJEFMN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCCN2CCN(C)CC2)cc1 ZINC000040891505 563152988 /nfs/dbraw/zinc/15/29/88/563152988.db2.gz LTGPAFCQBMWTBC-UHFFFAOYSA-N 0 1 466.589 4.780 1 30 JJEFMN C[C@@H]1C[C@H]2O[C@@H]2[C@H](Sc2ccccc2)/C=C\CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000043059538 563165535 /nfs/dbraw/zinc/16/55/35/563165535.db2.gz PQGKRSQRVDSDRQ-RILASBSFSA-N 0 1 474.962 4.686 1 30 JJEFMN CCCCCCCCCCCCCCCC(=O)NC[C@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043967770 563171468 /nfs/dbraw/zinc/17/14/68/563171468.db2.gz FTNRDGGWZSBGKV-QHCPKHFHSA-O 0 1 495.662 4.785 1 30 JJEFMN Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cc(CN2CCN(C)CC2)ccn1 ZINC000049045459 563199261 /nfs/dbraw/zinc/19/92/61/563199261.db2.gz YOSAIRCVRQVWFK-ONEGZZNKSA-N 0 1 463.589 4.799 1 30 JJEFMN Cc1ccc(-c2cc(-c3cccc(NC(=O)CC[NH3+])c3)c(C#N)c(NC(=O)c3cccs3)n2)c([O-])c1 ZINC000049802553 563204063 /nfs/dbraw/zinc/20/40/63/563204063.db2.gz HYRQMHQVTRODKF-UHFFFAOYSA-N 0 1 497.580 4.902 1 30 JJEFMN CC(=O)Nc1nc(-c2ccccc2[O-])cc(-c2cccc(NC(=O)CC[NH+]3CCCCC3)c2)c1C#N ZINC000013488198 562968211 /nfs/dbraw/zinc/96/82/11/562968211.db2.gz SURXVOPBOWJBEM-UHFFFAOYSA-N 0 1 483.572 4.766 1 30 JJEFMN CO/N=C(\C)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl ZINC000013560329 562975355 /nfs/dbraw/zinc/97/53/55/562975355.db2.gz QHCDKIYWFSTMGT-FSJBWODESA-N 0 1 496.998 4.738 1 30 JJEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(Cc3cccc(Cl)c3)C2=O)cc1 ZINC000013589487 562978035 /nfs/dbraw/zinc/97/80/35/562978035.db2.gz WDYGFNPGSTZSNU-NDEPHWFRSA-N 0 1 496.014 4.700 1 30 JJEFMN C=CCCC[C@H]1[C@H](C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)C[N@@H+]1CC(=O)N(CCCC)CCCC ZINC000013780892 562992096 /nfs/dbraw/zinc/99/20/96/562992096.db2.gz YTYSAJVCFCWJDA-TVZXLZGTSA-N 0 1 472.626 4.669 1 30 JJEFMN C[S@@](=O)c1cc(NCc2cnc[nH]2)cc2c1ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000014977360 563010498 /nfs/dbraw/zinc/01/04/98/563010498.db2.gz VISPUVFNHYLBPQ-HKBQPEDESA-N 0 1 454.918 4.715 1 30 JJEFMN N=C(N)NC(O)=Cn1c(-c2ccc(C(F)(F)F)cc2)ccc1-c1cc(Cl)ccc1Cl ZINC000029040039 563091244 /nfs/dbraw/zinc/09/12/44/563091244.db2.gz JTJUYVCKFOFKAR-UHFFFAOYSA-N 0 1 455.267 4.948 1 30 JJEFMN C=CCOc1ccc(CN2CCC3(CC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N3CCCC)cc1 ZINC000034621349 563114056 /nfs/dbraw/zinc/11/40/56/563114056.db2.gz JJNYBXIEFAYFKB-SANMLTNESA-N 0 1 481.681 4.684 1 30 JJEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@@H](C)C2 ZINC000040423180 563142257 /nfs/dbraw/zinc/14/22/57/563142257.db2.gz RGIHNCPDOQLMPX-ODCWNRFASA-N 0 1 481.474 4.574 1 30 JJEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@H](C)C2 ZINC000040423182 563142264 /nfs/dbraw/zinc/14/22/64/563142264.db2.gz RGIHNCPDOQLMPX-SGANQWHYSA-N 0 1 481.474 4.574 1 30 JJEFMN CC1(C)C(=NN2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 ZINC000045340173 563191314 /nfs/dbraw/zinc/19/13/14/563191314.db2.gz XYBUMIJYANFGEV-YAOQVLACSA-N 0 1 461.418 4.868 1 30 JJEFMN CC(C=CC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](O)[C@]1(C)CO)=C/C=C/C(C)(C)O ZINC000049872463 563204484 /nfs/dbraw/zinc/20/44/84/563204484.db2.gz PLALDLPGLFATBK-MWLRWVFUSA-N 0 1 484.677 4.867 1 30 JJEFMN