smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@H]1[C@H](c2ccco2)[NH2+][C@@H](c2ccco2)C[C@@]1(C)O ZINC000006576844 170215453 /nfs/dbraw/zinc/21/54/53/170215453.db2.gz KRWCRLSHEPHBQC-NSNWQYSKSA-N 1 2 289.375 3.816 1 0 CHAFLO O[C@@H](CCn1cc[nH+]c1)c1ccc2c(c1)Cc1ccccc1-2 ZINC000029335736 171594615 /nfs/dbraw/zinc/59/46/15/171594615.db2.gz PCMMMQDSGFPVMN-IBGZPJMESA-N 1 2 290.366 3.578 1 0 CHAFLO Cc1cn(Cc2coc(-c3ccccc3Cl)n2)c[nH+]1 ZINC000072181592 176335377 /nfs/dbraw/zinc/33/53/77/176335377.db2.gz NOPGIEBCNSVLRD-UHFFFAOYSA-N 1 2 273.723 3.548 1 0 CHAFLO CN(C)c1ccc(-c2cn3cc(CCC[18F])ccc3[nH+]2)cc1 ZINC000100063007 185703090 /nfs/dbraw/zinc/70/30/90/185703090.db2.gz WUFMXZZCSBUBIT-AWDFDDCISA-N 1 2 296.380 3.969 1 0 CHAFLO c1cn(Cc2cccc(Oc3ccccc3)c2)c[nH+]1 ZINC000072116312 176318640 /nfs/dbraw/zinc/31/86/40/176318640.db2.gz VNZPIBNZWIKPAY-UHFFFAOYSA-N 1 2 250.301 3.724 1 0 CHAFLO COc1c2c(ccc1[C@H](C)n1cc[nH+]c1)OC(C)(C)C=C2 ZINC000072179848 176334753 /nfs/dbraw/zinc/33/47/53/176334753.db2.gz MIVAAAUXUUKNHB-LBPRGKRZSA-N 1 2 284.359 3.685 1 0 CHAFLO C/C=C1\CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1 ZINC000005566295 170113982 /nfs/dbraw/zinc/11/39/82/170113982.db2.gz GVGJKCCVRKFWAF-RBHOPSONSA-N 1 2 252.361 3.807 1 0 CHAFLO C/C=C1\CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1 ZINC000005566295 170113983 /nfs/dbraw/zinc/11/39/83/170113983.db2.gz GVGJKCCVRKFWAF-RBHOPSONSA-N 1 2 252.361 3.807 1 0 CHAFLO CC(C)(C)c1[nH+]c2c(OCc3ccccc3)cccn2c1N ZINC000026174740 171474722 /nfs/dbraw/zinc/47/47/22/171474722.db2.gz PVRTVUYQCMGLMJ-UHFFFAOYSA-N 1 2 295.386 3.793 1 0 CHAFLO Cc1ccc2cc(Nc3cc(C)[nH+]c(C)n3)ccc2n1 ZINC000095579947 185011225 /nfs/dbraw/zinc/01/12/25/185011225.db2.gz JZUTXRSBQGDWHV-UHFFFAOYSA-N 1 2 264.332 3.694 1 0 CHAFLO CC[C@@H](c1ccc(-c2cc(O)cc(O)c2)cc1)n1cc[nH+]c1 ZINC000043062404 174961306 /nfs/dbraw/zinc/96/13/06/174961306.db2.gz VBHJJDVRMJRXQC-SFHVURJKSA-N 1 2 294.354 3.961 1 0 in-vivo CHAFLO Nc1nc(Nc2ccc(F)cc2)c2c([nH+]1)Cc1ccccc1-2 ZINC000059114684 527559556 /nfs/dbraw/zinc/55/95/56/527559556.db2.gz SRFCANVGZHMDGN-UHFFFAOYSA-N 1 2 292.317 3.513 1 0 CHAFLO C[NH+]1CC(OCc2ccccc2)(c2ccc(Cl)cc2)C1 ZINC000096924130 185131226 /nfs/dbraw/zinc/13/12/26/185131226.db2.gz PKCZHRUXZJMNSL-UHFFFAOYSA-N 1 2 287.790 3.698 1 0 CHAFLO C[C@@H](c1ccccc1)n1c2ccccc2c2c1nc[nH+]c2N ZINC000005550748 170111972 /nfs/dbraw/zinc/11/19/72/170111972.db2.gz MROOOCJVUYFRAZ-LBPRGKRZSA-N 1 2 288.354 3.776 1 0 CHAFLO CCc1cc(C[N@H+](C)[C@H](C)c2nc(C)sc2C)on1 ZINC000020294790 171135051 /nfs/dbraw/zinc/13/50/51/171135051.db2.gz HHFKFDUODVRBMA-SECBINFHSA-N 1 2 279.409 3.503 1 0 CHAFLO CCc1cc(C[N@@H+](C)[C@H](C)c2nc(C)sc2C)on1 ZINC000020294790 171135054 /nfs/dbraw/zinc/13/50/54/171135054.db2.gz HHFKFDUODVRBMA-SECBINFHSA-N 1 2 279.409 3.503 1 0 CHAFLO Cc1[nH+]c2c(COc3ccccc3)cccn2c1C ZINC000028004933 171543999 /nfs/dbraw/zinc/54/39/99/171543999.db2.gz CFTXKWUSZWNPLD-UHFFFAOYSA-N 1 2 252.317 3.530 1 0 CHAFLO CCNc1cc(CC)[nH+]c(Nc2ccc(C)cc2)n1 ZINC000045187836 175326161 /nfs/dbraw/zinc/32/61/61/175326161.db2.gz VBTQQCCGVQCSGS-UHFFFAOYSA-N 1 2 256.353 3.523 1 0 CHAFLO Clc1ccc(-c2nc(Cn3cc[nH+]c3)co2)c(Cl)c1 ZINC000072101724 176316071 /nfs/dbraw/zinc/31/60/71/176316071.db2.gz XTDLBAYWRUJDQG-UHFFFAOYSA-N 1 2 294.141 3.893 1 0 CHAFLO Cc1[nH]c2nc[nH+]c(N(C)c3cccc(Cl)c3)c2c1C ZINC000003815353 581093256 /nfs/dbraw/zinc/09/32/56/581093256.db2.gz QEVBDDTXWGEPBR-UHFFFAOYSA-N 1 2 286.766 3.996 1 0 CHAFLO c1cn(Cc2cc3ccccc3n2-c2ccccc2)c[nH+]1 ZINC000095590202 185014176 /nfs/dbraw/zinc/01/41/76/185014176.db2.gz XSZOULSEKFQSOA-UHFFFAOYSA-N 1 2 273.339 3.875 1 0 CHAFLO Nc1[nH+]cc(-c2ccsc2)c2ccc(-c3c[nH]cn3)cc12 ZINC000045321865 175359520 /nfs/dbraw/zinc/35/95/20/175359520.db2.gz GEQFCFUZVOSGGC-UHFFFAOYSA-N 1 2 292.367 3.936 1 0 CHAFLO C[C@@H](c1ccc2c(c1)C=CC(C)(C)O2)n1cc[nH+]c1 ZINC000072177260 176334319 /nfs/dbraw/zinc/33/43/19/176334319.db2.gz UZYSCJLHTBPJEJ-LBPRGKRZSA-N 1 2 254.333 3.677 1 0 CHAFLO COc1ccccc1-c1cc2cc(C)ccc2c(N)[nH+]1 ZINC000058580945 524269620 /nfs/dbraw/zinc/26/96/20/524269620.db2.gz ACUYVPLNSDOIJA-UHFFFAOYSA-N 1 2 264.328 3.801 1 0 CHAFLO [NH2+]=C1Sc2cc(-c3ccccc3)ccc2C2=NCCCN12 ZINC000095577361 185010827 /nfs/dbraw/zinc/01/08/27/185010827.db2.gz MHLYLRUSNUVPHF-UHFFFAOYSA-N 1 2 293.395 3.846 1 0 CHAFLO CCC[N@@H+]1COC[C@@H](Oc2ccccc2)[C@H]1c1ccccc1 ZINC000040424323 174258441 /nfs/dbraw/zinc/25/84/41/174258441.db2.gz PSIAVWIYVAWOHH-RTBURBONSA-N 1 2 297.398 3.875 1 0 CHAFLO CCC[N@H+]1COC[C@@H](Oc2ccccc2)[C@H]1c1ccccc1 ZINC000040424323 174258442 /nfs/dbraw/zinc/25/84/42/174258442.db2.gz PSIAVWIYVAWOHH-RTBURBONSA-N 1 2 297.398 3.875 1 0 CHAFLO CCCc1cc(NCC)nc(Nc2ccc(C)cc2)[nH+]1 ZINC000045301838 175355200 /nfs/dbraw/zinc/35/52/00/175355200.db2.gz LCYSCXGMAYSVOH-UHFFFAOYSA-N 1 2 270.380 3.913 1 0 CHAFLO C/C=C1/CC[C@@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1 ZINC000005809451 170142190 /nfs/dbraw/zinc/14/21/90/170142190.db2.gz GVGJKCCVRKFWAF-DCNHGPNLSA-N 1 2 252.361 3.807 1 0 CHAFLO C/C=C1/CC[C@@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1 ZINC000005809451 170142191 /nfs/dbraw/zinc/14/21/91/170142191.db2.gz GVGJKCCVRKFWAF-DCNHGPNLSA-N 1 2 252.361 3.807 1 0 CHAFLO C[C@@H](CCn1cc[nH+]c1)Oc1ccc(C(F)(F)F)cc1 ZINC000045349438 175361686 /nfs/dbraw/zinc/36/16/86/175361686.db2.gz BNRBJLJQELTRQP-NSHDSACASA-N 1 2 284.281 3.760 1 0 CHAFLO Cc1nc2ccccc2c(N(C)c2ccc([NH+](C)C)cc2)n1 ZINC000053287927 175546702 /nfs/dbraw/zinc/54/67/02/175546702.db2.gz PSBCEFQRMKLLLK-UHFFFAOYSA-N 1 2 292.386 3.772 1 0 CHAFLO C[C@H](c1ccc2c(c1)C=CC(C)(C)O2)n1cc[nH+]c1 ZINC000072177261 176334348 /nfs/dbraw/zinc/33/43/48/176334348.db2.gz UZYSCJLHTBPJEJ-GFCCVEGCSA-N 1 2 254.333 3.677 1 0 CHAFLO C[NH+](C)Cc1nnc(-c2ccccc2-c2ccccc2)s1 ZINC000026384658 171481492 /nfs/dbraw/zinc/48/14/92/171481492.db2.gz KSBSWMYAZTYAJF-UHFFFAOYSA-N 1 2 295.411 3.934 1 0 CHAFLO CCCOc1ccccc1C(=C(C)C)n1cc[nH+]c1 ZINC000028765765 171573878 /nfs/dbraw/zinc/57/38/78/171573878.db2.gz YFQJWGBBIHEXRT-UHFFFAOYSA-N 1 2 256.349 3.971 1 0 CHAFLO c1ccc(Nc2[nH+]cnc3[nH]c4c(c32)CCCC4)cc1 ZINC000003815326 581092230 /nfs/dbraw/zinc/09/22/30/581092230.db2.gz ONNAZAHCACRHEO-UHFFFAOYSA-N 1 2 264.332 3.580 1 0 CHAFLO CCCNc1ccc2c(c1)[nH+]cn2-c1ccc(OC)cc1 ZINC000095585008 185013055 /nfs/dbraw/zinc/01/30/55/185013055.db2.gz UMRKJBQVBVCEDL-UHFFFAOYSA-N 1 2 281.359 3.856 1 0 CHAFLO C[C@H](CCn1cc[nH+]c1)Oc1ccc(C(F)(F)F)cc1 ZINC000045349441 175361825 /nfs/dbraw/zinc/36/18/25/175361825.db2.gz BNRBJLJQELTRQP-LLVKDONJSA-N 1 2 284.281 3.760 1 0 CHAFLO CCC1=C[C@H]2Cc3[nH+]c4cnccc4c(N)c3[C@@H](C1)C2 ZINC000045300784 175354883 /nfs/dbraw/zinc/35/48/83/175354883.db2.gz UOQUCRDUEDCZKN-NEPJUHHUSA-N 1 2 265.360 3.598 1 0 CHAFLO COC[C@H](C)Nc1cc(C)c2ccc(SC)cc2[nH+]1 ZINC000065403910 175730407 /nfs/dbraw/zinc/73/04/07/175730407.db2.gz FHRXCOMWVKSAFF-NSHDSACASA-N 1 2 276.405 3.712 1 0 CHAFLO COc1ccc(-c2[nH+]ccn2-c2ccc(OC)cc2)cc1 ZINC000040764374 174397299 /nfs/dbraw/zinc/39/72/99/174397299.db2.gz FYBRCHQDFZRMCM-UHFFFAOYSA-N 1 2 280.327 3.557 1 0 CHAFLO c1[nH]cc(Cc2nc(-c3cccc4cccnc43)cs2)[nH+]1 ZINC000026655836 171494881 /nfs/dbraw/zinc/49/48/81/171494881.db2.gz CROJPXZZVIHMPL-UHFFFAOYSA-N 1 2 292.367 3.672 1 0 CHAFLO Cc1[nH]c2nc[nH+]c(Nc3cccc(Cl)c3)c2c1C ZINC000000007282 169504873 /nfs/dbraw/zinc/50/48/73/169504873.db2.gz WXJDWBDGDSXEFA-UHFFFAOYSA-N 1 2 272.739 3.972 1 0 CHAFLO c1cn(Cc2coc(-c3cccc4ccccc43)n2)c[nH+]1 ZINC000072182279 176335174 /nfs/dbraw/zinc/33/51/74/176335174.db2.gz WQKAFCOZNKCIPP-UHFFFAOYSA-N 1 2 275.311 3.740 1 0 CHAFLO COc1ccc(-c2csc(Cn3cc[nH+]c3)c2)cc1 ZINC000029131459 171587804 /nfs/dbraw/zinc/58/78/04/171587804.db2.gz GBMGDKVRJDLHAI-UHFFFAOYSA-N 1 2 270.357 3.669 1 0 CHAFLO CC(C)(C)N(Cc1c[nH+]c[nH]1)c1cccc(Cl)c1 ZINC000095564149 185010052 /nfs/dbraw/zinc/01/00/52/185010052.db2.gz WRWBNNUVFFKJEF-UHFFFAOYSA-N 1 2 263.772 3.868 1 0 CHAFLO CC(C)(C)N(Cc1c[nH]c[nH+]1)c1cccc(Cl)c1 ZINC000095564149 185010054 /nfs/dbraw/zinc/01/00/54/185010054.db2.gz WRWBNNUVFFKJEF-UHFFFAOYSA-N 1 2 263.772 3.868 1 0 CHAFLO CCC[C@@H]1[C@@H](c2ccco2)[NH2+][C@@H](c2ccco2)C[C@@]1(C)O ZINC000006576843 170215470 /nfs/dbraw/zinc/21/54/70/170215470.db2.gz KRWCRLSHEPHBQC-UTJXIGIESA-N 1 2 289.375 3.816 1 0 CHAFLO CCc1[nH+]c(CC)c(CO)c(-c2ccccc2)c1CC ZINC000013437743 170550162 /nfs/dbraw/zinc/55/01/62/170550162.db2.gz RLDYVQXJMPUMKD-UHFFFAOYSA-N 1 2 269.388 3.928 1 0 CHAFLO Cn1c(CC[C@H]2CCCO2)[nH+]c2cc(Cl)c(Cl)cc21 ZINC000036474334 172637906 /nfs/dbraw/zinc/63/79/06/172637906.db2.gz AMPFHVBJXONCPU-SECBINFHSA-N 1 2 299.201 3.992 1 0 CHAFLO [NH2+]=C1Sc2cc(-c3ccsc3)ccc2C2=NCCCN12 ZINC000095580138 185011361 /nfs/dbraw/zinc/01/13/61/185011361.db2.gz ZUZIPYLCQNWURO-UHFFFAOYSA-N 1 2 299.424 3.908 1 0 CHAFLO C[NH+]1CC(OCc2ccc(Cl)cc2)(c2ccccc2)C1 ZINC000096924128 185131680 /nfs/dbraw/zinc/13/16/80/185131680.db2.gz LDTIQLZTSAHZTH-UHFFFAOYSA-N 1 2 287.790 3.698 1 0 CHAFLO C[C@@H](C[N@@H+]1CC12CCCCC2)c1ccc(C=O)cc1 ZINC000085547943 560072191 /nfs/dbraw/zinc/07/21/91/560072191.db2.gz IWIMMWCQFNEXBU-PIVQAISJSA-N 1 2 257.377 3.621 1 0 biogenic,in-vitro CHAFLO C[C@@H](C[N@H+]1CC12CCCCC2)c1ccc(C=O)cc1 ZINC000085547943 560072193 /nfs/dbraw/zinc/07/21/93/560072193.db2.gz IWIMMWCQFNEXBU-PIVQAISJSA-N 1 2 257.377 3.621 1 0 biogenic,in-vitro CHAFLO Fc1ccc(Cn2c[nH+]cc2-c2ccccc2)cc1 ZINC000045392864 175375969 /nfs/dbraw/zinc/37/59/69/175375969.db2.gz OLGSJJAJXFNAKF-UHFFFAOYSA-N 1 2 252.292 3.738 1 0 in-vivo CHAFLO CC(C)c1cccc(-c2nn(C(C)C)c3nc[nH+]c(N)c23)c1 ZINC000071296102 176112200 /nfs/dbraw/zinc/11/22/00/176112200.db2.gz GZTMFOCEFPOHGW-UHFFFAOYSA-N 1 2 295.390 3.780 1 0 CHAFLO CCC1=C[C@@H]2Cc3[nH+]c4cnccc4c(N)c3[C@H](C1)C2 ZINC000045300782 175354994 /nfs/dbraw/zinc/35/49/94/175354994.db2.gz UOQUCRDUEDCZKN-NWDGAFQWSA-N 1 2 265.360 3.598 1 0 CHAFLO COc1c2c(ccc1[C@@H](C)n1cc[nH+]c1)OC(C)(C)C=C2 ZINC000072179849 176334475 /nfs/dbraw/zinc/33/44/75/176334475.db2.gz MIVAAAUXUUKNHB-GFCCVEGCSA-N 1 2 284.359 3.685 1 0 CHAFLO c1ccc(-c2ccc(NC[NH+]3CCCCC3)nc2)cc1 ZINC000049112088 526451079 /nfs/dbraw/zinc/45/10/79/526451079.db2.gz LPYRBWWTTDQOQR-UHFFFAOYSA-N 1 2 267.376 3.604 1 0 CHAFLO CNc1c(C(C)C)cc(C[NH+]2CCOCC2)cc1C(C)C ZINC000028006307 171544004 /nfs/dbraw/zinc/54/40/04/171544004.db2.gz IMTQMWNZAWPZDP-UHFFFAOYSA-N 1 2 290.451 3.807 1 0 CHAFLO FC(F)(F)c1ccc(SCCc2c[nH]c[nH+]2)cc1 ZINC000049112980 527684147 /nfs/dbraw/zinc/68/41/47/527684147.db2.gz IYAQEVMMAKJWDH-UHFFFAOYSA-N 1 2 272.295 3.763 1 0 in-vitro CHAFLO FC(F)(F)c1ccc(SCCc2c[nH+]c[nH]2)cc1 ZINC000049112980 527684150 /nfs/dbraw/zinc/68/41/50/527684150.db2.gz IYAQEVMMAKJWDH-UHFFFAOYSA-N 1 2 272.295 3.763 1 0 in-vitro CHAFLO CCc1cc(C[N@H+](C)[C@@H](C)c2nc(C)sc2C)on1 ZINC000020294787 171135526 /nfs/dbraw/zinc/13/55/26/171135526.db2.gz HHFKFDUODVRBMA-VIFPVBQESA-N 1 2 279.409 3.503 1 0 CHAFLO CCc1cc(C[N@@H+](C)[C@@H](C)c2nc(C)sc2C)on1 ZINC000020294787 171135528 /nfs/dbraw/zinc/13/55/28/171135528.db2.gz HHFKFDUODVRBMA-VIFPVBQESA-N 1 2 279.409 3.503 1 0 CHAFLO Cc1[nH]c(-c2cccc(C(=O)Nc3ccccc3)c2)[nH+]c1C ZINC000045385001 175371775 /nfs/dbraw/zinc/37/17/75/175371775.db2.gz SYYJMKZFPXPKCA-UHFFFAOYSA-N 1 2 291.354 3.946 1 0 CHAFLO Cc1[nH]c[nH+]c1Cc1ccc2c(c3ccccc3n2C)c1O ZINC000045201266 175327183 /nfs/dbraw/zinc/32/71/83/175327183.db2.gz LOPQLBUMNBJQGX-UHFFFAOYSA-N 1 2 291.354 3.659 1 0 CHAFLO Cc1[nH+]c[nH]c1Cc1ccc2c(c3ccccc3n2C)c1O ZINC000045201266 175327184 /nfs/dbraw/zinc/32/71/84/175327184.db2.gz LOPQLBUMNBJQGX-UHFFFAOYSA-N 1 2 291.354 3.659 1 0 CHAFLO Cc1[nH]c2c([nH+]cnc2NCc2c(C)cccc2C)c1C ZINC000049110790 525420171 /nfs/dbraw/zinc/42/01/71/525420171.db2.gz MTYYVNZCZPYFBV-UHFFFAOYSA-N 1 2 280.375 3.804 1 0 CHAFLO c1[nH]cc(Cc2nc(-c3c[nH]c4ccccc43)cs2)[nH+]1 ZINC000029344439 171594892 /nfs/dbraw/zinc/59/48/92/171594892.db2.gz ODDPLBWNLOOBIF-UHFFFAOYSA-N 1 2 280.356 3.605 1 0 CHAFLO CCCc1cc(NCC)nc(Nc2ccc(F)cc2)[nH+]1 ZINC000045167540 175319232 /nfs/dbraw/zinc/31/92/32/175319232.db2.gz ITKVQOYVNIBHOM-UHFFFAOYSA-N 1 2 274.343 3.744 1 0 CHAFLO Nc1[nH+]cc(-c2ccccc2)cc1/C=C/c1cccnc1 ZINC000045192499 175326874 /nfs/dbraw/zinc/32/68/74/175326874.db2.gz BFSNPYSUDQBJBM-CMDGGOBGSA-N 1 2 273.339 3.896 1 0 CHAFLO