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)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccnc(N3CCCCC3)n2)o1 ZINC000735938858 944717883 /nfs/dbraw/zinc/71/78/83/944717883.db2.gz FERQYAIIDKHLLB-UHFFFAOYSA-N 0 1 398.431 1.515 20 50 GDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C(=O)NCCCc2ccccc2)o1 ZINC000735939369 944722611 /nfs/dbraw/zinc/72/26/11/944722611.db2.gz OBRRJWVZRIUTQU-UHFFFAOYSA-N 0 1 398.427 1.170 20 50 GDGDMN CCN(C)C(=O)c1cccc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)c1 ZINC000736509766 944839117 /nfs/dbraw/zinc/83/91/17/944839117.db2.gz LNDMUSCJWGKEHU-UHFFFAOYSA-N 0 1 398.427 1.827 20 50 GDGDMN CCOc1ccccc1OCC(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000821438158 945694769 /nfs/dbraw/zinc/69/47/69/945694769.db2.gz UNZGQPQZVYJDJO-UHFFFAOYSA-N 0 1 388.409 1.167 20 50 GDGDMN COC(=O)[C@H]1CCC[C@H](C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)C1 ZINC000821655192 945778180 /nfs/dbraw/zinc/77/81/80/945778180.db2.gz GYFQJURRYXIQEE-UWVGGRQHSA-N 0 1 377.405 1.401 20 50 GDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccc(N(C)C)c(C=O)c2)o1 ZINC001574423994 948834482 /nfs/dbraw/zinc/83/44/82/948834482.db2.gz AJMKBSIQUDXMTF-UHFFFAOYSA-N 0 1 384.400 1.614 20 50 GDGDMN O=C([O-])c1cccnc1NNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCOC2 ZINC001595261922 949676713 /nfs/dbraw/zinc/67/67/13/949676713.db2.gz LYKKFKJMTWMSCE-LAUBAEHRSA-N 0 1 396.447 1.762 20 50 GDGDMN O=C([O-])c1cccnc1NNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCOC2 ZINC001595261924 949677597 /nfs/dbraw/zinc/67/75/97/949677597.db2.gz LYKKFKJMTWMSCE-UTKZUKDTSA-N 0 1 396.447 1.762 20 50 GDGDMN Cc1ccc(C[NH+]2CCN(CC(=O)NN=Cc3cccc(C(=O)[O-])c3)CC2)cc1 ZINC000814879473 978895488 /nfs/dbraw/zinc/89/54/88/978895488.db2.gz VHLOFOOQVZZQNU-UHFFFAOYSA-N 0 1 394.475 1.961 20 50 GDGDMN CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)NNc2cccc(F)c2C(=O)[O-])CC1=O ZINC001596421963 984059625 /nfs/dbraw/zinc/05/96/25/984059625.db2.gz RNDUIMCYGCHEDE-QWHCGFSZSA-N 0 1 392.431 1.300 20 50 GDGDMN CCO[C@@H]1C[C@]([NH2+]CC(=O)NNC(=O)c2ccccc2Cl)(C(=O)[O-])C1(C)C ZINC001596834069 985473723 /nfs/dbraw/zinc/47/37/23/985473723.db2.gz UOJDOQCCKCILIA-ACJLOTCBSA-N 0 1 397.859 1.349 20 50 GDGDMN CCOc1ccc(/C=C(/C#N)C(=O)N2CC[NH+]([C@]3(C(=O)[O-])CCOC3)CC2)cc1 ZINC001597081534 986625949 /nfs/dbraw/zinc/62/59/49/986625949.db2.gz KYWDWFXYYGONMU-WYPWOVKWSA-N 0 1 399.447 1.380 20 50 GDGDMN Cc1oc(C=NNC(=O)CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1C(=O)[O-] ZINC000832932479 602185599 /nfs/dbraw/zinc/18/55/99/602185599.db2.gz LYMBJFCDEGXEPB-UHFFFAOYSA-N 0 1 398.463 1.863 20 50 GDGDMN C[C@@H](NCC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1cccc(Cl)c1 ZINC000824562056 608421351 /nfs/dbraw/zinc/42/13/51/608421351.db2.gz CGHDLKIOXCNTGO-LLVKDONJSA-N 0 1 399.842 1.632 20 50 GDGDMN CCOC(=O)c1cnc(=NNC(=O)C=Cc2ccccc2-c2nn[nH]n2)[nH]c1C ZINC000825564710 609396890 /nfs/dbraw/zinc/39/68/90/609396890.db2.gz DGTFRITVQDRANY-CMDGGOBGSA-N 0 1 394.395 1.298 20 50 GDGDMN CC(C)[C@H]1CCCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000820038564 945334272 /nfs/dbraw/zinc/33/42/72/945334272.db2.gz PJMXPMRGZAXOMI-AWEZNQCLSA-N 0 1 385.472 1.386 20 50 GDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cncc(-c3cnn(C)c3)c2)o1 ZINC000735939274 944719805 /nfs/dbraw/zinc/71/98/05/944719805.db2.gz MVQCQDBTCMMBFI-UHFFFAOYSA-N 0 1 394.399 1.531 20 50 GDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@H]2CCCN2c2nccs2)o1 ZINC000735939815 944721981 /nfs/dbraw/zinc/72/19/81/944721981.db2.gz UHDUHBZXHURUNG-SECBINFHSA-N 0 1 389.445 1.547 20 50 GDGDMN C[C@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNc1ccnc2ccccc21 ZINC000736185013 944756535 /nfs/dbraw/zinc/75/65/35/944756535.db2.gz RAUIUHZCXIZOSO-LBPRGKRZSA-N 0 1 375.392 1.747 20 50 GDGDMN CN(CCC1CCCCC1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821599148 945735567 /nfs/dbraw/zinc/73/55/67/945735567.db2.gz HHUIVHQIOWAMPB-UHFFFAOYSA-N 0 1 385.472 1.530 20 50 GDGDMN COc1ccc(OCC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1C ZINC000821841415 945881214 /nfs/dbraw/zinc/88/12/14/945881214.db2.gz JTYYBUKPBLPDLE-UHFFFAOYSA-N 0 1 387.400 1.817 20 50 GDGDMN CSc1[nH]c(=O)c(C(=O)NNc2cccnc2Cl)cc1-c1nn[nH]n1 ZINC000821979859 945914928 /nfs/dbraw/zinc/91/49/28/945914928.db2.gz ZRHMPXPLWNIGNA-UHFFFAOYSA-N 0 1 378.805 1.495 20 50 GDGDMN O=C(CN1CCCC2(CCCCC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822997904 946259891 /nfs/dbraw/zinc/25/98/91/946259891.db2.gz XLLVQIZWACEUCE-UHFFFAOYSA-N 0 1 397.483 1.674 20 50 GDGDMN O=C(NCc1ccc(Cl)cc1)NNC(=O)c1ccc(-c2nn[nH]n2)s1 ZINC000823250005 946355202 /nfs/dbraw/zinc/35/52/02/946355202.db2.gz OLDIVTOOZIAYKH-UHFFFAOYSA-N 0 1 377.817 1.726 20 50 GDGDMN CCO[C@H]1C[C@@]([NH2+]CC(=O)NNC(=O)c2ccccc2Cl)(C(=O)[O-])C1(C)C ZINC001596834071 985473991 /nfs/dbraw/zinc/47/39/91/985473991.db2.gz UOJDOQCCKCILIA-SCLBCKFNSA-N 0 1 397.859 1.349 20 50 GDGDMN CN1CC[N@@H+](CCP(=O)(c2ccccc2)c2ccccc2)C[C@@H](C(=O)[O-])C1 ZINC001598618779 993953393 /nfs/dbraw/zinc/95/33/93/993953393.db2.gz VKQFOFYHXKHSPA-SFHVURJKSA-N 0 1 386.432 1.949 20 50 GDGDMN O=C([O-])[C@H]1c2ccccc2CC[N@H+]1CC(=O)NNC(=O)c1cccc(Cl)c1 ZINC000833109217 601544079 /nfs/dbraw/zinc/54/40/79/601544079.db2.gz NBSHYWBWPSVELG-QGZVFWFLSA-N 0 1 387.823 1.785 20 50 GDGDMN O=C([O-])[C@H]1c2ccccc2CC[N@@H+]1CC(=O)NNC(=O)c1cccc(Cl)c1 ZINC000833109217 601544081 /nfs/dbraw/zinc/54/40/81/601544081.db2.gz NBSHYWBWPSVELG-QGZVFWFLSA-N 0 1 387.823 1.785 20 50 GDGDMN C[C@@H](NC(=O)[O-])[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccccc2Cl)C1 ZINC000825263085 604163948 /nfs/dbraw/zinc/16/39/48/604163948.db2.gz DZHCZZYCHCORPS-NEPJUHHUSA-N 0 1 382.848 1.469 20 50 GDGDMN C[C@@H](NC(=O)[O-])[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccccc2Cl)C1 ZINC000825263085 604163950 /nfs/dbraw/zinc/16/39/50/604163950.db2.gz DZHCZZYCHCORPS-NEPJUHHUSA-N 0 1 382.848 1.469 20 50 GDGDMN C[C@H](NC(=O)[O-])[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2cccc(Cl)c2)C1 ZINC000825263283 604209540 /nfs/dbraw/zinc/20/95/40/604209540.db2.gz GARCELFZZZBVQC-AAEUAGOBSA-N 0 1 382.848 1.469 20 50 GDGDMN C[C@H](NC(=O)[O-])[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2cccc(Cl)c2)C1 ZINC000825263283 604209543 /nfs/dbraw/zinc/20/95/43/604209543.db2.gz GARCELFZZZBVQC-AAEUAGOBSA-N 0 1 382.848 1.469 20 50 GDGDMN CC(C)CC[C@H]1CCCCN1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824245198 607924927 /nfs/dbraw/zinc/92/49/27/607924927.db2.gz WOSUYCBGSMRQQJ-QGZVFWFLSA-N 0 1 399.499 1.918 20 50 GDGDMN C[C@H]1CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC12CCC2 ZINC000824955488 608211008 /nfs/dbraw/zinc/21/10/08/608211008.db2.gz OYFCNOHRBPCASG-ZDUSSCGKSA-N 0 1 383.456 1.140 20 50 GDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccc(C(=O)N(C)C)cc2)o1 ZINC000735939403 944722366 /nfs/dbraw/zinc/72/23/66/944722366.db2.gz PHTXKYNMMSEXPX-UHFFFAOYSA-N 0 1 384.400 1.437 20 50 GDGDMN C[C@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNC(=O)c1cc2ccccc2o1 ZINC000820543184 945481879 /nfs/dbraw/zinc/48/18/79/945481879.db2.gz VVFXSMVBNWMBHY-NSHDSACASA-N 0 1 392.375 1.841 20 50 GDGDMN COC(=O)[C@@H]1CCC[C@@H](C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)C1 ZINC000821655191 945778768 /nfs/dbraw/zinc/77/87/68/945778768.db2.gz GYFQJURRYXIQEE-NXEZZACHSA-N 0 1 377.405 1.401 20 50 GDGDMN COc1cc(Cl)ccc1C(=O)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000821717678 945845659 /nfs/dbraw/zinc/84/56/59/945845659.db2.gz TVTGGXXAZROUGR-UHFFFAOYSA-N 0 1 378.801 1.665 20 50 GDGDMN COc1ccc(NC(=S)NNC(=O)c2ccc(-c3nn[nH]n3)s2)cc1F ZINC000821835803 945881431 /nfs/dbraw/zinc/88/14/31/945881431.db2.gz RWYGXUJBQZCSGH-UHFFFAOYSA-N 0 1 393.429 1.707 20 50 GDGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1c(Cl)cc(Cl)cc1Cl ZINC000823131728 946325466 /nfs/dbraw/zinc/32/54/66/946325466.db2.gz MQWJHUNBFAWDOD-UHFFFAOYSA-N 0 1 388.606 1.562 20 50 GDGDMN O=C([O-])c1cccnc1NNC(=O)Nc1ccc(CC[NH+]2CCOCC2)cc1 ZINC001574579015 962095998 /nfs/dbraw/zinc/09/59/98/962095998.db2.gz SBLIPTPOUJZOJB-UHFFFAOYSA-N 0 1 385.424 1.803 20 50 GDGDMN COc1ccc(Cl)cc1C(=O)NNC(=O)C[NH+]1CCC2(C[C@H]2C(=O)[O-])CC1 ZINC000738015946 978466700 /nfs/dbraw/zinc/46/67/00/978466700.db2.gz NOOQEONAEYSSIU-ZDUSSCGKSA-N 0 1 395.843 1.296 20 50 GDGDMN C[C@@H](C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1ccccc1OCC(=O)[O-] ZINC000916372841 982675154 /nfs/dbraw/zinc/67/51/54/982675154.db2.gz XAVJHFUUXFLEML-SOUVJXGZSA-N 0 1 377.441 1.345 20 50 GDGDMN CC(C)[C@H](CNC(=O)NNc1ccc(CC(=O)[O-])cc1)N1CC[NH+](C)CC1 ZINC001590983270 991159481 /nfs/dbraw/zinc/15/94/81/991159481.db2.gz HBXUQCCVDVYNQR-KRWDZBQOSA-N 0 1 377.489 1.212 20 50 GDGDMN O=C(Cn1cnc(-c2nn[nH]n2)n1)NNc1ccc(Br)cc1Cl ZINC000826425513 607398280 /nfs/dbraw/zinc/39/82/80/607398280.db2.gz HNBYFQHTVYPYTN-UHFFFAOYSA-N 0 1 398.612 1.017 20 50 GDGDMN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CC(=O)NNC(=O)c1ccccc1Cl ZINC000833106602 600986891 /nfs/dbraw/zinc/98/68/91/600986891.db2.gz QNHOSLUEQPLYBH-GLQYFDAESA-N 0 1 379.844 1.819 20 50 GDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@@H](O)c2cccc(F)c2)o1 ZINC000824358818 608273307 /nfs/dbraw/zinc/27/33/07/608273307.db2.gz PUFUUGOQEJKMEQ-LLVKDONJSA-N 0 1 375.364 1.684 20 50 GDGDMN CC(C)[C@@H]1CCCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000820038566 945337633 /nfs/dbraw/zinc/33/76/33/945337633.db2.gz PJMXPMRGZAXOMI-CQSZACIVSA-N 0 1 385.472 1.386 20 50 GDGDMN CCCC(=O)N1CCCC[C@H]1C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736413615 944814805 /nfs/dbraw/zinc/81/48/05/944814805.db2.gz SZJHOMBWQVNFNE-NSHDSACASA-N 0 1 390.448 1.602 20 50 GDGDMN CCCN(CCC)C(=O)CCC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000736473185 944831610 /nfs/dbraw/zinc/83/16/10/944831610.db2.gz JWQAZHVVWLKSJC-UHFFFAOYSA-N 0 1 392.464 1.850 20 50 GDGDMN CCCNC(=O)c1cccc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)c1 ZINC000736487880 944833787 /nfs/dbraw/zinc/83/37/87/944833787.db2.gz MSYLQCDWUJDXTL-UHFFFAOYSA-N 0 1 398.427 1.875 20 50 GDGDMN COC(=O)c1ccc(CCC(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1 ZINC000736950148 944917066 /nfs/dbraw/zinc/91/70/66/944917066.db2.gz HBPQHTTVSCERAA-UHFFFAOYSA-N 0 1 399.411 1.841 20 50 GDGDMN Cc1ccc2oc(C(=O)NNC(=O)COc3ccc(-c4nn[nH]n4)cc3)cc2n1 ZINC000737375331 945051226 /nfs/dbraw/zinc/05/12/26/945051226.db2.gz UNUDONFHOGXYRQ-UHFFFAOYSA-N 0 1 393.363 1.156 20 50 GDGDMN COc1cc(C(C)=NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc([N+](=O)[O-])c1O ZINC000821708509 945842809 /nfs/dbraw/zinc/84/28/09/945842809.db2.gz RKKCMCCMVJDGED-UHFFFAOYSA-N 0 1 397.351 1.643 20 50 GDGDMN O=C(COc1cccc(-c2nn[nH]n2)c1)NN=c1[nH]c2ccccc2c(=O)[nH]1 ZINC000823044562 946292321 /nfs/dbraw/zinc/29/23/21/946292321.db2.gz VNBFBFMVLIFHOL-UHFFFAOYSA-N 0 1 378.352 1.038 20 50 GDGDMN C[C@@H](C(=O)NNc1ccccc1Oc1ccccc1)n1cnc(-c2nn[nH]n2)n1 ZINC001573730049 948575295 /nfs/dbraw/zinc/57/52/95/948575295.db2.gz LEYPXBCGOGUCKE-LBPRGKRZSA-N 0 1 391.395 1.955 20 50 GDGDMN CC(C)(C)OC(=O)Nc1ccc(C(=O)NN=c2ccc(-c3nn[nH]n3)c[nH]2)cn1 ZINC001573862516 950468192 /nfs/dbraw/zinc/46/81/92/950468192.db2.gz VDAFCJWHPZMAMG-UHFFFAOYSA-N 0 1 397.399 1.761 20 50 GDGDMN COc1ccc(Cl)cc1C(=O)NNC(=O)C[N@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000844835653 955676670 /nfs/dbraw/zinc/67/66/70/955676670.db2.gz NJDVWDSLPBOXET-GFCCVEGCSA-N 0 1 383.832 1.439 20 50 GDGDMN C[NH+](C)Cc1cc(C(=O)NNc2cc(C(=O)[O-])ccc2Br)no1 ZINC001598247192 991015177 /nfs/dbraw/zinc/01/51/77/991015177.db2.gz 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