smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc2c(c1)/C(=C/C[NH+]1CCN(c3ccc(F)cc3)CC1)c1ccccc1CO2 ZINC000003795069 132268050 /nfs/dbraw/zinc/26/80/50/132268050.db2.gz XKLBNNRVWVIUAH-BHGWPJFGSA-N 0 1 444.506 4.670 1 0 IJAFMN Cc1ccccc1Nc1cc2[nH]c(=O)n(CC3CCCCC3)c2cc1N1CCN(C)CC1 ZINC000003942725 562939681 /nfs/dbraw/zinc/93/96/81/562939681.db2.gz QQYBXGCMNFIXND-UHFFFAOYSA-N 0 1 433.600 4.714 1 0 IJAFMN C[C@@H](CNC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1 ZINC000012317903 562981159 /nfs/dbraw/zinc/98/11/59/562981159.db2.gz REFULGMCXJDTEN-NRFANRHFSA-N 0 1 429.564 4.659 3 0 IJAFMN COc1ccc(C2(OCC[N@H+]3CCC[C@@H](C(=O)[O-])C3)c3ccccc3-c3ccccc32)cc1 ZINC000013737915 563002672 /nfs/dbraw/zinc/00/26/72/563002672.db2.gz PDWYUQWCERDHRZ-HXUWFJFHSA-N 0 1 443.543 4.781 1 0 IJAFMN Oc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022939398 563026718 /nfs/dbraw/zinc/02/67/18/563026718.db2.gz FTYZLCRFCPEXDW-CSKARUKUSA-N 0 1 428.576 4.829 1 0 IJAFMN CC(C)[C@@H](C(=O)N(C)C1CCCCC1)C1(O)CCN(CCc2ccccc2Cl)CC1 ZINC000027555526 563043721 /nfs/dbraw/zinc/04/37/21/563043721.db2.gz QGEDVOVHVCTWNM-QHCPKHFHSA-N 0 1 435.052 4.773 1 0 IJAFMN COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccccc3Cl)CC1)OCCC2 ZINC000027741621 563046467 /nfs/dbraw/zinc/04/64/67/563046467.db2.gz IZNQKYUHCXUXJE-QFIPXVFZSA-N 0 1 430.976 4.573 1 0 IJAFMN CC(=O)Nc1ccc(OCCCN2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1 ZINC000027856018 563047400 /nfs/dbraw/zinc/04/74/00/563047400.db2.gz GXDCFPCXWURGAX-UHFFFAOYSA-N 0 1 437.565 4.619 1 0 IJAFMN COCc1ccsc1C(=CCC[N@H+]1CCCC[C@@H]1C(=O)[O-])c1sccc1COC ZINC000028565529 563058047 /nfs/dbraw/zinc/05/80/47/563058047.db2.gz HADTVGVRRSSNMG-LJQANCHMSA-N 0 1 435.611 4.863 1 0 IJAFMN CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1 ZINC000028827238 563066649 /nfs/dbraw/zinc/06/66/49/563066649.db2.gz PHEQKOZPWQBPMC-RDPSFJRHSA-N 0 1 429.486 4.641 1 0 IJAFMN O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2cccc(F)c2)CC1 ZINC000034802204 563087629 /nfs/dbraw/zinc/08/76/29/563087629.db2.gz RVGJKIIDOBCNAB-UHFFFAOYSA-N 0 1 429.539 4.759 1 0 IJAFMN Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCC2CCCCC2)n1 ZINC000045167210 563122388 /nfs/dbraw/zinc/12/23/88/563122388.db2.gz YISHFQAJSRZJKF-QHCPKHFHSA-N 0 1 435.616 4.859 1 0 IJAFMN Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccs2)nc(NCCc2ccccc2)n1 ZINC000045168565 563122652 /nfs/dbraw/zinc/12/26/52/563122652.db2.gz LDUPVYUHXPABGW-NRFANRHFSA-N 0 1 437.613 4.644 1 0 IJAFMN CCC[C@@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)n1 ZINC000045195657 563124439 /nfs/dbraw/zinc/12/44/39/563124439.db2.gz PIZFAOHUKIJASU-JPYJTQIMSA-N 0 1 449.574 4.864 1 0 IJAFMN Cn1cnc(CCNC(=O)c2ccc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)cc2)c1 ZINC000045334928 563131185 /nfs/dbraw/zinc/13/11/85/563131185.db2.gz ONMIXOIJOMOZBI-UHFFFAOYSA-N 0 1 439.494 4.742 1 0 IJAFMN C[C@]1(C(=O)Nc2ccc3nc[nH]c3c2)CCN1C(=O)c1ccccc1CCc1ccccc1 ZINC000061907820 563148908 /nfs/dbraw/zinc/14/89/08/563148908.db2.gz IWFCPMOLIHOTFO-HHHXNRCGSA-N 0 1 438.531 4.591 3 0 IJAFMN O=C(C1CCCCC1)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072103916 563162861 /nfs/dbraw/zinc/16/28/61/563162861.db2.gz HUAPLYIQENEPKT-JOCHJYFZSA-N 0 1 446.517 4.746 1 0 IJAFMN COc1ccccc1N1CCN(C[C@H]2CCC(c3ccccc3)(c3ccccc3)O2)CC1 ZINC000073279384 563171748 /nfs/dbraw/zinc/17/17/48/563171748.db2.gz DKZVZJLNJPUMKG-RUZDIDTESA-N 0 1 428.576 4.940 1 0 IJAFMN COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@H]3CCCCN31)OC(=O)/C=C\c1ccc(O)c-2c1 ZINC000005371559 291391208 /nfs/dbraw/zinc/39/12/08/291391208.db2.gz WCZWUYYJZVBKDZ-VMSBZHFZSA-N 0 1 435.520 4.704 1 0 biogenic,in-vitro IJAFMN Cc1nc(N)nc(N)c1Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 ZINC000013472736 562988075 /nfs/dbraw/zinc/98/80/75/562988075.db2.gz GKTPXBIOBMWSEO-UHFFFAOYSA-N 0 1 426.520 4.698 1 0 IJAFMN CCCc1[nH+]c(C(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013745655 563003930 /nfs/dbraw/zinc/00/39/30/563003930.db2.gz HSFLACXCXSAPBI-UHFFFAOYSA-N 0 1 430.512 4.553 1 0 IJAFMN C[N@@H+](CCOc1ccc(-c2ccc3c(c2)OCO3)cc1-c1ccccc1Cl)CC(=O)[O-] ZINC000028958400 563070522 /nfs/dbraw/zinc/07/05/22/563070522.db2.gz HCVOJRIZDPTUGJ-UHFFFAOYSA-N 0 1 439.895 4.798 1 0 IJAFMN C[C@H](O)[C@H](C)OC(=O)[C@@H]1C[C@H]2c3cccc4c3c(cn4C3CCCCCC3)C[C@H]2N(C)C1 ZINC000029488941 563081463 /nfs/dbraw/zinc/08/14/63/563081463.db2.gz RPRVYTFKQFZVOD-PXNUWXKTSA-N 0 1 438.612 4.809 1 0 IJAFMN CC(C)Oc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000029557986 563082171 /nfs/dbraw/zinc/08/21/71/563082171.db2.gz ISMDUVKTUOJXIR-UHFFFAOYSA-N 0 1 442.003 4.619 1 0 IJAFMN CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(F)(F)F)c2)n3C)ccn1 ZINC000040395392 563100717 /nfs/dbraw/zinc/10/07/17/563100717.db2.gz NIYVAWAYJCPRAH-UHFFFAOYSA-N 0 1 441.413 4.883 1 0 IJAFMN CN(C)c1ccc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)[nH]c2c1 ZINC000040402675 563100993 /nfs/dbraw/zinc/10/09/93/563100993.db2.gz VQVNUENBHILZPR-UHFFFAOYSA-N 0 1 448.910 4.973 1 0 IJAFMN O=C(c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1nc(C(=O)c2cccnc2)c[nH]1 ZINC000040791392 563106793 /nfs/dbraw/zinc/10/67/93/563106793.db2.gz RJMVTHMJMBHKET-UHFFFAOYSA-N 0 1 440.890 4.923 1 0 IJAFMN CCOC(=O)[C@](CCCN1CCN(Cc2ccc(F)cc2)CC1)(c1ccccc1)C(C)C ZINC000040876637 563109502 /nfs/dbraw/zinc/10/95/02/563109502.db2.gz MUDXHQMNYAEHIV-MHZLTWQESA-N 0 1 440.603 4.881 1 0 IJAFMN CN1C[C@@H](c2ccccc2)[C@@]2(CCc3c4ccccc4[nH]c3C2=O)[C@@]12c1ccccc1NC2=O ZINC000040900697 563111000 /nfs/dbraw/zinc/11/10/00/563111000.db2.gz KXESXFJQEFFWFY-GJDOKZOISA-N 0 1 447.538 4.860 1 0 IJAFMN CCCN1CCc2cc3oc(=O)n(C)c3cc2[C@@H]1c1cccc(OC(=O)c2ccccc2)c1 ZINC000045350602 563132237 /nfs/dbraw/zinc/13/22/37/563132237.db2.gz FJOZJJCQRQWGHS-VWLOTQADSA-N 0 1 442.515 4.708 1 0 IJAFMN CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3OCc3n[nH]c(=O)[n-]3)cc2)[nH+]1 ZINC000049111778 563138198 /nfs/dbraw/zinc/13/81/98/563138198.db2.gz GYPRMKOUJUFZMB-UHFFFAOYSA-N 0 1 445.567 4.831 1 0 IJAFMN COc1ccc(CCN(C)Cc2coc(-c3ccc(Br)cc3)n2)cc1OC ZINC000064508200 563153935 /nfs/dbraw/zinc/15/39/35/563153935.db2.gz OZCQDPXDHOZSPO-UHFFFAOYSA-N 0 1 431.330 4.796 1 0 IJAFMN Cc1cccc(F)c1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1 ZINC000064527037 563154503 /nfs/dbraw/zinc/15/45/03/563154503.db2.gz OBVYEGBPRFXGIK-UHFFFAOYSA-N 0 1 429.495 4.916 1 0 IJAFMN COc1cc2c(c(OC)c1OC)[C@]1(c3ccccc3)CCCC[C@H]1[C@@H]2NC(=O)C(F)(F)F ZINC000066123901 563159348 /nfs/dbraw/zinc/15/93/48/563159348.db2.gz MYVXRWZWNSSKHO-QUZZAMIASA-N 0 1 449.469 4.922 1 0 IJAFMN O=C(C1CCCCC1)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072103914 563162906 /nfs/dbraw/zinc/16/29/06/563162906.db2.gz HUAPLYIQENEPKT-QFIPXVFZSA-N 0 1 446.517 4.746 1 0 IJAFMN CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1N1CCN(C)CC1 ZINC000073273833 563171589 /nfs/dbraw/zinc/17/15/89/563171589.db2.gz UQOISOLSLNWSAE-UHFFFAOYSA-N 0 1 435.955 4.998 1 0 IJAFMN CN(C(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000096911643 563197828 /nfs/dbraw/zinc/19/78/28/563197828.db2.gz VHZKDDIQMBXKQV-UHFFFAOYSA-N 0 1 435.487 4.876 1 0 IJAFMN O=S(=O)(Nc1ncccn1)c1ccc(Nc2ccnc3cc(C(F)(F)F)ccc32)cc1 ZINC000096935007 563199403 /nfs/dbraw/zinc/19/94/03/563199403.db2.gz YCVHKIQXNJGKMQ-UHFFFAOYSA-N 0 1 445.426 4.588 1 0 IJAFMN CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)OC)cc1 ZINC000001552599 562922958 /nfs/dbraw/zinc/92/29/58/562922958.db2.gz VLBXGWVMDLCSAY-CPNJWEJPSA-N 0 1 438.549 4.833 1 0 IJAFMN COc1cc(CN2CCC3(C[C@H]3C(=O)Nc3ccc4sc(C)nc4c3)CC2)ccc1F ZINC000011872378 562979567 /nfs/dbraw/zinc/97/95/67/562979567.db2.gz HHFXDXMYGSIQJW-SFHVURJKSA-N 0 1 439.556 4.993 1 0 IJAFMN CC(C)Oc1ccccc1N1CCN(Cc2cccc(CNC(=O)c3ccccc3)c2)CC1 ZINC000013743867 563003715 /nfs/dbraw/zinc/00/37/15/563003715.db2.gz LLHWJYJDXPFFRH-UHFFFAOYSA-N 0 1 443.591 4.726 1 0 IJAFMN COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2Cc2ccc(F)cc2)cc1 ZINC000013746853 563004036 /nfs/dbraw/zinc/00/40/36/563004036.db2.gz FYBWTVIWGXJCAT-GVXSCFBNSA-N 0 1 449.478 4.605 1 0 IJAFMN COc1ccc(-c2ccc(S(=O)(=O)N(Cc3cnc[nH]3)C(C(C)C)C(C)C)cc2)cc1 ZINC000026643972 563034458 /nfs/dbraw/zinc/03/44/58/563034458.db2.gz HQIYJMKZYLHNIB-UHFFFAOYSA-N 0 1 441.597 4.957 1 0 IJAFMN O=C(CNCc1ccccc1)Nc1cc(CO)cc(Nc2ccnc3cc(Cl)ccc32)c1 ZINC000026672712 563035403 /nfs/dbraw/zinc/03/54/03/563035403.db2.gz DCBMTAXBNHTJQT-UHFFFAOYSA-N 0 1 446.938 4.852 1 0 IJAFMN O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1 ZINC000028523824 563056350 /nfs/dbraw/zinc/05/63/50/563056350.db2.gz UKEJLBZTQWWYAL-JWQCQUIFSA-N 0 1 428.536 4.701 1 0 IJAFMN CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCCN(Cc2ccc(F)cc2)C[C@H]1C ZINC000028530884 563057645 /nfs/dbraw/zinc/05/76/45/563057645.db2.gz UZMKYAVKUAVQJX-VDZSZVPASA-N 0 1 443.950 4.574 1 0 IJAFMN c1ccc2c(c1)cncc2-c1cnc2n[nH]c(-c3nc4ccc(N5CCOCC5)cc4[nH]3)c2c1 ZINC000028950076 563069535 /nfs/dbraw/zinc/06/95/35/563069535.db2.gz UQABTPYYEALKPO-UHFFFAOYSA-N 0 1 447.502 4.553 1 0 IJAFMN c1c[nH]c(CN(Cc2ccc(CNCc3ccccn3)cc2)[C@H]2CCCc3cccnc32)n1 ZINC000034039359 563085342 /nfs/dbraw/zinc/08/53/42/563085342.db2.gz UWDNZPLJAOUFIF-VWLOTQADSA-N 0 1 438.579 4.569 1 0 IJAFMN COc1ccccc1CN1CCC(N2CC(c3ccccc3)(c3ccccc3)NC2=O)CC1 ZINC000034802327 563087598 /nfs/dbraw/zinc/08/75/98/563087598.db2.gz FICJSUGPVTUXMP-UHFFFAOYSA-N 0 1 441.575 4.629 1 0 IJAFMN CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(C(F)(F)F)cc4)nc3c2)ccn1 ZINC000040913734 563111098 /nfs/dbraw/zinc/11/10/98/563111098.db2.gz LZVVSWVIESQYLD-UHFFFAOYSA-N 0 1 427.386 4.872 1 0 IJAFMN CC(=O)Nc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1 ZINC000043013778 563116633 /nfs/dbraw/zinc/11/66/33/563116633.db2.gz ODQGWSGUWHYYIZ-UHFFFAOYSA-N 0 1 429.548 4.784 1 0 IJAFMN O[C@@H]1CCc2c1nccc2Nc1ccc2c(c1)OCCN2CCc1c[nH]c2ccccc12 ZINC000043203745 563119500 /nfs/dbraw/zinc/11/95/00/563119500.db2.gz OICNNGQJJXUBER-XMMPIXPASA-N 0 1 426.520 4.728 1 0 IJAFMN CCC[C@H](C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)n1 ZINC000045195660 563124436 /nfs/dbraw/zinc/12/44/36/563124436.db2.gz PIZFAOHUKIJASU-MBSDFSHPSA-N 0 1 449.574 4.864 1 0 IJAFMN Cc1cccc2nc(-c3ccc(-c4ccc(C(=O)NCCc5cn(C)cn5)cc4)s3)[nH]c21 ZINC000045201672 563124789 /nfs/dbraw/zinc/12/47/89/563124789.db2.gz NHUKQHGGMSKDIU-UHFFFAOYSA-N 0 1 441.560 4.973 1 0 IJAFMN CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1 ZINC000045253106 563126817 /nfs/dbraw/zinc/12/68/17/563126817.db2.gz QSFMQTFAVWMEGW-UHFFFAOYSA-N 0 1 441.959 4.589 1 0 in-vitro IJAFMN O=C1N=C(c2ccc(F)cc2)C(CCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)O1 ZINC000053149862 563141014 /nfs/dbraw/zinc/14/10/14/563141014.db2.gz VIASEBSYVIYYEZ-UHFFFAOYSA-N 0 1 436.314 4.858 1 0 in-man IJAFMN N[C@H](Cc1ccc(C(F)(F)F)cc1)c1csc(NC(=O)NCCc2ccccc2)n1 ZINC000061904178 563148072 /nfs/dbraw/zinc/14/80/72/563148072.db2.gz QIZOFAYTXRVSON-QGZVFWFLSA-N 0 1 434.487 4.769 3 0 IJAFMN Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1 ZINC000064503539 563153875 /nfs/dbraw/zinc/15/38/75/563153875.db2.gz UPSWMWSKHKRVIQ-UHFFFAOYSA-N 0 1 429.495 4.916 1 0 IJAFMN CCn1cc([C@H](NC2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2cccnc2)cn1 ZINC000072101655 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