smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826306445 608573281 /nfs/dbraw/zinc/57/32/81/608573281.db2.gz ZBDCABIIJSNGJC-UHFFFAOYSA-N 0 2 329.751 1.980 20 50 EDGDLN Cc1noc(C)c1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826338076 608577324 /nfs/dbraw/zinc/57/73/24/608577324.db2.gz KBRWESHFTMCNGA-UHFFFAOYSA-N 0 2 334.727 1.277 20 50 EDGDLN O=C(C=CC1CCOCC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826399914 608625581 /nfs/dbraw/zinc/62/55/81/608625581.db2.gz JXSZWUNQHRMBBG-UPHRSURJSA-N 0 2 349.782 1.341 20 50 EDGDLN C[C@H](NC(=O)[O-])[C@@H]1C[N@H+](CCCI)CCO1 ZINC000833821057 605868418 /nfs/dbraw/zinc/86/84/18/605868418.db2.gz XPZFLBOQKCKLJG-IUCAKERBSA-N 0 2 342.177 1.168 20 50 EDGDLN C[C@H](NC(=O)[O-])[C@@H]1C[N@@H+](CCCI)CCO1 ZINC000833821057 605868422 /nfs/dbraw/zinc/86/84/22/605868422.db2.gz XPZFLBOQKCKLJG-IUCAKERBSA-N 0 2 342.177 1.168 20 50 EDGDLN O=C(NNc1cccc(-c2nn[nH]n2)c1)c1c[nH]c2ccccc2c1=O ZINC000826448349 607730801 /nfs/dbraw/zinc/73/08/01/607730801.db2.gz RFZXULNLYIGUKW-UHFFFAOYSA-N 0 2 347.338 1.465 20 50 EDGDLN Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cn1 ZINC000826282100 608578487 /nfs/dbraw/zinc/57/84/87/608578487.db2.gz YAMODHFQWLDYNG-UHFFFAOYSA-N 0 2 330.739 1.375 20 50 EDGDLN CC1(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CCOCC1 ZINC000824784446 608572735 /nfs/dbraw/zinc/57/27/35/608572735.db2.gz TZSXDXXCUUHOOK-UHFFFAOYSA-N 0 2 337.771 1.175 20 50 EDGDLN Cc1cc(NNC(=O)c2cc(C)c(OCC(=O)[O-])c(C)c2)nc(C)[nH+]1 ZINC000832898921 601757763 /nfs/dbraw/zinc/75/77/63/601757763.db2.gz YPYGOHDZUHMEHN-UHFFFAOYSA-N 0 2 344.371 1.931 20 50 EDGDLN C[C@@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)NNc1cc[nH+]cc1Cl ZINC000833831302 605318088 /nfs/dbraw/zinc/31/80/88/605318088.db2.gz QLWXQDQYSRGJOX-YMTOWFKASA-N 0 2 326.784 1.817 20 50 EDGDLN O=C([O-])N[C@H](CC(=O)NNc1cc[nH+]cc1Cl)c1ccccc1 ZINC000834125152 605631995 /nfs/dbraw/zinc/63/19/95/605631995.db2.gz AMQMXXDCECSEOB-CYBMUJFWSA-N 0 2 334.763 1.999 20 50 EDGDLN Cc1ccc(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826286501 608577269 /nfs/dbraw/zinc/57/72/69/608577269.db2.gz FBJKQDUERJUNAA-UHFFFAOYSA-N 0 2 343.778 1.909 20 50 EDGDLN CCCCOCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825291859 608578044 /nfs/dbraw/zinc/57/80/44/608578044.db2.gz YICIKBIATOUVSS-UHFFFAOYSA-N 0 2 325.760 1.175 20 50 EDGDLN O=C(C=Cc1ccco1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826402753 608628118 /nfs/dbraw/zinc/62/81/18/608628118.db2.gz BDHZILBDKATZJC-ARJAWSKDSA-N 0 2 331.723 1.665 20 50 EDGDLN O=C([O-])N[C@H](Cc1ccccc1)C(=O)NNc1cc[nH+]cc1Cl ZINC000834148802 605950528 /nfs/dbraw/zinc/95/05/28/605950528.db2.gz CCICEWKIZOOEHI-CYBMUJFWSA-N 0 2 334.763 1.479 20 50 EDGDLN CC(C)OC[C@@H](C(=O)[O-])[N@H+](C)CCCI ZINC000833505791 605837503 /nfs/dbraw/zinc/83/75/03/605837503.db2.gz NZGXEOJBHHMYOY-VIFPVBQESA-N 0 2 329.178 1.622 20 50 EDGDLN CC(C)OC[C@@H](C(=O)[O-])[N@@H+](C)CCCI ZINC000833505791 605837506 /nfs/dbraw/zinc/83/75/06/605837506.db2.gz NZGXEOJBHHMYOY-VIFPVBQESA-N 0 2 329.178 1.622 20 50 EDGDLN O=C(NN=c1[nH]c(C(F)(F)F)cs1)c1ccc(-c2nn[nH]n2)[nH]1 ZINC000826449896 608181336 /nfs/dbraw/zinc/18/13/36/608181336.db2.gz NUYQJGDUPKSYQG-UHFFFAOYSA-N 0 2 344.282 1.427 20 50 EDGDLN Cc1ccc(C(=O)NNC(=O)C[N@H+](CC(=O)[O-])C2CCCC2)cc1 ZINC000832911221 602336103 /nfs/dbraw/zinc/33/61/03/602336103.db2.gz AJLMRLQLPXWKRV-UHFFFAOYSA-N 0 2 333.388 1.085 20 50 EDGDLN Cc1ccc(C(=O)NNC(=O)C[N@@H+](CC(=O)[O-])C2CCCC2)cc1 ZINC000832911221 602336106 /nfs/dbraw/zinc/33/61/06/602336106.db2.gz AJLMRLQLPXWKRV-UHFFFAOYSA-N 0 2 333.388 1.085 20 50 EDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccc(F)c1 ZINC000826445888 608572587 /nfs/dbraw/zinc/57/25/87/608572587.db2.gz PLUOIKZOZZDZSC-UHFFFAOYSA-N 0 2 333.714 1.811 20 50 EDGDLN C[C@]1(NC(=O)[O-])CCCC[C@@H]1C(=O)NNc1cc[nH+]cc1Cl ZINC000833831298 605318035 /nfs/dbraw/zinc/31/80/35/605318035.db2.gz QLWXQDQYSRGJOX-OTYXRUKQSA-N 0 2 326.784 1.817 20 50 EDGDLN O=C(CSc1ccc(-c2nn[nH]n2)cc1)NNc1ncc(F)cn1 ZINC000826421277 608038275 /nfs/dbraw/zinc/03/82/75/608038275.db2.gz ZZJXZVXLTDQLNJ-UHFFFAOYSA-N 0 2 346.351 1.031 20 50 EDGDLN CC[C@@H](C)OCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825076830 608578042 /nfs/dbraw/zinc/57/80/42/608578042.db2.gz XPTMTTDUDVASLI-SSDOTTSWSA-N 0 2 325.760 1.173 20 50 EDGDLN Cc1ccc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2C)o1 ZINC000826281981 607702521 /nfs/dbraw/zinc/70/25/21/607702521.db2.gz RZYYEDTUWPVYSR-UHFFFAOYSA-N 0 2 326.316 1.151 20 50 EDGDLN O=C(C[C@@H]1CCCCO1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826404015 608577853 /nfs/dbraw/zinc/57/78/53/608577853.db2.gz LLZZMJPVPSGEPR-VIFPVBQESA-N 0 2 337.771 1.317 20 50 EDGDLN COCCC1(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CC1 ZINC000826155649 608578551 /nfs/dbraw/zinc/57/85/51/608578551.db2.gz XJXOAGXRPBDJPA-UHFFFAOYSA-N 0 2 337.771 1.175 20 50 EDGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C(F)(F)F ZINC000824040327 608580840 /nfs/dbraw/zinc/58/08/40/608580840.db2.gz OEZJHOGWNTWMCM-BYPYZUCNSA-N 0 2 335.677 1.557 20 50 EDGDLN O=C(CC[C@H]1CCCO1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826405778 608573739 /nfs/dbraw/zinc/57/37/39/608573739.db2.gz TYFPZTJCIKVHJQ-SECBINFHSA-N 0 2 337.771 1.317 20 50 EDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cc2occc2[nH]1 ZINC000826446013 608577574 /nfs/dbraw/zinc/57/75/74/608577574.db2.gz VGNXBHABWWAFFH-UHFFFAOYSA-N 0 2 344.722 1.746 20 50 EDGDLN Cc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)ccc1O ZINC000826259696 609468525 /nfs/dbraw/zinc/46/85/25/609468525.db2.gz ALGHAKSNWOLDDN-UHFFFAOYSA-N 0 2 345.750 1.686 20 50 EDGDLN N#Cc1cccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826386801 608571940 /nfs/dbraw/zinc/57/19/40/608571940.db2.gz SZECDJAPECMRTM-UHFFFAOYSA-N 0 2 340.734 1.544 20 50 EDGDLN COc1ccccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826218591 608577223 /nfs/dbraw/zinc/57/72/23/608577223.db2.gz GYFWDSMRZPQECJ-UHFFFAOYSA-N 0 2 345.750 1.681 20 50 EDGDLN CC[C@H](C)OCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825076832 608578026 /nfs/dbraw/zinc/57/80/26/608578026.db2.gz XPTMTTDUDVASLI-ZETCQYMHSA-N 0 2 325.760 1.173 20 50 EDGDLN CSC[C@H](C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826227814 608578478 /nfs/dbraw/zinc/57/84/78/608578478.db2.gz YHIIGPJFDLKJEH-LURJTMIESA-N 0 2 327.801 1.357 20 50 EDGDLN O=C([O-])c1cc(C(=O)NNc2cc[nH+]cc2Cl)cc([N+](=O)[O-])c1 ZINC000833298395 601818421 /nfs/dbraw/zinc/81/84/21/601818421.db2.gz SYEONQPIDRURQF-UHFFFAOYSA-N 0 2 336.691 1.520 20 50 EDGDLN N#Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826384551 608574822 /nfs/dbraw/zinc/57/48/22/608574822.db2.gz ZXWXIXZFGOKHGG-UHFFFAOYSA-N 0 2 340.734 1.544 20 50 EDGDLN Cc1cc(NNC(=O)C[C@H]2CSCCN2C(=O)[O-])nc(C)[nH+]1 ZINC000830123594 605312491 /nfs/dbraw/zinc/31/24/91/605312491.db2.gz XIABUBHFESLEDE-JTQLQIEISA-N 0 2 325.394 1.022 20 50 EDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccncc1F ZINC000826445876 608572287 /nfs/dbraw/zinc/57/22/87/608572287.db2.gz OSGSYBAUOLNXBS-UHFFFAOYSA-N 0 2 334.702 1.206 20 50 EDGDLN CCCSCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825341920 608575653 /nfs/dbraw/zinc/57/56/53/608575653.db2.gz MQEDAZRYYYOHOT-UHFFFAOYSA-N 0 2 327.801 1.501 20 50 EDGDLN C[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccnc1 ZINC000824040191 608576670 /nfs/dbraw/zinc/57/66/70/608576670.db2.gz MPKCEIDDCHFOTE-MRVPVSSYSA-N 0 2 344.766 1.557 20 50 EDGDLN C=CCOCCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000823924963 608572722 /nfs/dbraw/zinc/57/27/22/608572722.db2.gz BZWVNZWDLGCPQV-UHFFFAOYSA-N 0 2 337.771 1.341 20 50 EDGDLN Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(=O)[nH]1 ZINC000826281827 608576030 /nfs/dbraw/zinc/57/60/30/608576030.db2.gz LNSDNEHFOZIPQG-UHFFFAOYSA-N 0 2 346.738 1.081 20 50 EDGDLN N#Cc1csc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826387569 608577336 /nfs/dbraw/zinc/57/73/36/608577336.db2.gz CNRYFOQPWICFML-UHFFFAOYSA-N 0 2 346.763 1.605 20 50 EDGDLN O=C(CCc1ccoc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826409302 608577819 /nfs/dbraw/zinc/57/78/19/608577819.db2.gz QTWRVONJAPUPLU-UHFFFAOYSA-N 0 2 333.739 1.584 20 50 EDGDLN O=C(CCCn1cccn1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826406569 608579055 /nfs/dbraw/zinc/57/90/55/608579055.db2.gz CKFMPSFFHWEZEN-UHFFFAOYSA-N 0 2 347.770 1.035 20 50 EDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc[nH]c1=S ZINC000826445716 608572515 /nfs/dbraw/zinc/57/25/15/608572515.db2.gz GUDGWGBUMLHSJO-UHFFFAOYSA-N 0 2 348.779 1.356 20 50 EDGDLN O=C(Cc1ccccc1F)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826423974 608572532 /nfs/dbraw/zinc/57/25/32/608572532.db2.gz QCLPYNMBEXPWCL-UHFFFAOYSA-N 0 2 347.741 1.740 20 50 EDGDLN C#Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cn1 ZINC000823861975 608580890 /nfs/dbraw/zinc/58/08/90/608580890.db2.gz VWIXGHKVIQXSEO-UHFFFAOYSA-N 0 2 340.734 1.048 20 50 EDGDLN C[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C(F)(F)F ZINC000824040336 608580779 /nfs/dbraw/zinc/58/07/79/608580779.db2.gz OEZJHOGWNTWMCM-SCSAIBSYSA-N 0 2 335.677 1.557 20 50 EDGDLN O=C(Cc1cccc(O)c1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826423174 608576243 /nfs/dbraw/zinc/57/62/43/608576243.db2.gz BONKTGAQANWDIA-UHFFFAOYSA-N 0 2 345.750 1.307 20 50 EDGDLN O=C(CCc1ccco1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826409125 608580461 /nfs/dbraw/zinc/58/04/61/608580461.db2.gz JUDXTDZHVPKKCJ-UHFFFAOYSA-N 0 2 333.739 1.584 20 50 EDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1CCCS1 ZINC000826445259 608575122 /nfs/dbraw/zinc/57/51/22/608575122.db2.gz MLWCHOWVYVJYBM-SSDOTTSWSA-N 0 2 325.785 1.254 20 50 EDGDLN CC(C)[C@@H](C(=O)NNc1cccc(C(=O)[O-])c1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000833621108 605733337 /nfs/dbraw/zinc/73/33/37/605733337.db2.gz HRTIFBKSKWKXKU-IOASZLSFSA-N 0 2 349.431 1.962 20 50 EDGDLN O=C(NN=Cc1ccccc1-c1nn[nH]n1)c1ccc(O)c(Cl)c1 ZINC000826444717 607889060 /nfs/dbraw/zinc/88/90/60/607889060.db2.gz RFLIBQGLRAUJDY-UHFFFAOYSA-N 0 2 342.746 1.990 20 50 EDGDLN Cc1cc(=O)[nH]cc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826256378 608577081 /nfs/dbraw/zinc/57/70/81/608577081.db2.gz GMSNMHSDMIVWOX-UHFFFAOYSA-N 0 2 346.738 1.081 20 50 EDGDLN Cc1cc(NNC(=O)C[C@@H](Cc2ccccc2)NC(=O)[O-])nc(C)[nH+]1 ZINC000830121283 603638771 /nfs/dbraw/zinc/63/87/71/603638771.db2.gz BBPBSXTUVYDECN-CQSZACIVSA-N 0 2 343.387 1.806 20 50 EDGDLN Cc1cc(NNC(=O)[C@H](CNC(=O)[O-])c2ccccc2)nc(C)[nH+]1 ZINC000830123125 603638804 /nfs/dbraw/zinc/63/88/04/603638804.db2.gz SFQHLGAVRWQICL-CYBMUJFWSA-N 0 2 329.360 1.588 20 50 EDGDLN CCc1cnccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825735279 608627418 /nfs/dbraw/zinc/62/74/18/608627418.db2.gz OIHPXPDJKHAHLW-UHFFFAOYSA-N 0 2 344.766 1.629 20 50 EDGDLN CC(C)COCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824270351 608574380 /nfs/dbraw/zinc/57/43/80/608574380.db2.gz CNLLPLCNGRBDKD-UHFFFAOYSA-N 0 2 339.787 1.421 20 50 EDGDLN CC1CC(C#N)(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)C1 ZINC000824866601 608575504 /nfs/dbraw/zinc/57/55/04/608575504.db2.gz MTVAUSAHULZGEW-UHFFFAOYSA-N 0 2 332.755 1.298 20 50 EDGDLN Cc1cccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1O ZINC000826296087 608575985 /nfs/dbraw/zinc/57/59/85/608575985.db2.gz JBZWKJFSSDHGTN-UHFFFAOYSA-N 0 2 345.750 1.686 20 50 EDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1O ZINC000826445837 608577871 /nfs/dbraw/zinc/57/78/71/608577871.db2.gz MZXGTZYXCVWZLC-UHFFFAOYSA-N 0 2 331.723 1.378 20 50 EDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1[C@@H]2CCCC[C@@H]21 ZINC000826444975 608575273 /nfs/dbraw/zinc/57/52/73/608575273.db2.gz BJBQWNYZYQUHEH-GDGBQDQQSA-N 0 2 333.783 1.794 20 50 EDGDLN C[C@H]1CC(=O)CC[C@@H]1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824866625 608581504 /nfs/dbraw/zinc/58/15/04/608581504.db2.gz NAGJKCJVXZBTPU-XVKPBYJWSA-N 0 2 349.782 1.364 20 50 EDGDLN O=C(C[C@H]1CCCCO1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826404014 608577682 /nfs/dbraw/zinc/57/76/82/608577682.db2.gz LLZZMJPVPSGEPR-SECBINFHSA-N 0 2 337.771 1.317 20 50 EDGDLN O=C(C=Cc1cccnc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826403170 608627702 /nfs/dbraw/zinc/62/77/02/608627702.db2.gz LOWACVYPNMZXFN-ONEGZZNKSA-N 0 2 342.750 1.467 20 50 EDGDLN 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