smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2cc(O)c(O)cc2c(C)c1-c1ccccc1C(F)(F)F ZINC000006522253 201683315 /nfs/dbraw/zinc/68/33/15/201683315.db2.gz RRHCHJKWTIPZON-UHFFFAOYSA-N 0 0 332.321 5.554 1 10 EKCFRN Nc1[nH]c(/N=N\c2nc(-c3ccc(F)cc3)cs2)c2ccccc12 ZINC000008774416 211003773 /nfs/dbraw/zinc/00/37/73/211003773.db2.gz MSLGDJPJOQVYIR-FCQUAONHSA-N 0 0 337.383 5.428 1 10 EKCFRN Cc1cccc(NNC2=c3cc(Br)ccc3=NC2=O)c1 ZINC000013122373 211524697 /nfs/dbraw/zinc/52/46/97/211524697.db2.gz UCENYMHTEPBCOL-HNENSFHCSA-N 0 0 330.185 5.360 1 10 EKCFRN O=C1C=CC(=NNc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C=C1 ZINC000013122379 211524364 /nfs/dbraw/zinc/52/43/64/211524364.db2.gz GDVLXNQFILRYQG-IZHYLOQSSA-N 0 0 340.386 5.865 1 10 EKCFRN COc1ccc2[nH]c(=NN=C3C(=O)C=Cc4ccccc43)sc2c1 ZINC000013122975 211524123 /nfs/dbraw/zinc/52/41/23/211524123.db2.gz MPIBXZYNRVPXKA-QZQOTICOSA-N 0 0 335.388 5.579 1 10 EKCFRN O=C1N=c2ccc(Br)cc2=C1NNc1ccc(F)cc1 ZINC000013122988 201885296 /nfs/dbraw/zinc/88/52/96/201885296.db2.gz FRKWHJNOUBRZFC-HNENSFHCSA-N 0 0 334.148 5.191 1 10 EKCFRN Cc1cc2c3c(c1C)C(N=NC(N)=S)C(=O)N3C(C)(C)C=C2C ZINC000013648463 201905430 /nfs/dbraw/zinc/90/54/30/201905430.db2.gz AETIKCCMQKILKG-FMQUCBEESA-N 0 0 328.441 5.064 1 10 EKCFRN CO[C@H]1C[C@@H]2C(=CCCC2(C)C)Cc2c(O)c(O)c(C(C)C)cc21 ZINC000014515141 291017466 /nfs/dbraw/zinc/01/74/66/291017466.db2.gz OUPCPSBUOGQSQC-MSOLQXFVSA-N 0 0 330.468 5.218 1 10 biogenic,in-vitro EKCFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(C)cc(O)c(O)c1O ZINC000014612910 571715198 /nfs/dbraw/zinc/71/51/98/571715198.db2.gz BACDZNLMIXNCOG-JTCWOHKRSA-N 0 0 344.495 6.074 1 10 endogenous,in-man EKCFRN CCc1ccc2c(c1)=C(NNc1nc(-c3ccccc3)cs1)C(=O)N=2 ZINC000017130540 211955404 /nfs/dbraw/zinc/95/54/04/211955404.db2.gz LSWUQVQKEXUPFR-FCQUAONHSA-N 0 0 348.431 5.975 1 10 EKCFRN Cc1ccc(-c2[nH]nc(N)c2N=Nc2cccc(Cl)c2C)cc1 ZINC000018165198 211985403 /nfs/dbraw/zinc/98/54/03/211985403.db2.gz MZEPJOYPJMJTRQ-XDOYNYLZSA-N 0 0 325.803 5.345 1 10 EKCFRN CC(C)(C)c1cc(/N=N/C(=O)c2ccncc2)cc(C(C)(C)C)c1O ZINC000018283424 211993760 /nfs/dbraw/zinc/99/37/60/211993760.db2.gz SPSKQBOYSVUODS-GHVJWSGMSA-N 0 0 339.439 5.306 1 10 EKCFRN CC1=C(Cc2ccc(O)c(O)c2O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 ZINC000026163790 202140200 /nfs/dbraw/zinc/14/02/00/202140200.db2.gz TZVLOZZTSNKVDW-LAUBAEHRSA-N 0 0 330.468 5.289 1 10 EKCFRN Cc1cc(C)n2c1CN=C(c1ccccc1F)c1cc(Cl)ccc1-2 ZINC000034588304 202274076 /nfs/dbraw/zinc/27/40/76/202274076.db2.gz WTPZVQZCNRIBHN-UHFFFAOYSA-N 0 0 338.813 5.238 1 10 EKCFRN C[C@H]1[C@H]2C=C(C=C3c4ccccc4CCc4ccccc43)C[C@@H]1CC2 ZINC000036151753 213072667 /nfs/dbraw/zinc/07/26/67/213072667.db2.gz RMNZMKPVCVYBDK-WTOYTKOKSA-N 0 0 326.483 6.209 1 10 EKCFRN C[C@@H]1[C@H]2C=C(C=C3c4ccccc4CCc4ccccc43)C[C@@H]1CC2 ZINC000036151758 213072979 /nfs/dbraw/zinc/07/29/79/213072979.db2.gz RMNZMKPVCVYBDK-YHYVQYDKSA-N 0 0 326.483 6.209 1 10 EKCFRN Cc1ccc(C)n1-c1cc(C)cc(OCc2cccc(Cl)c2)c1 ZINC000036352021 213087310 /nfs/dbraw/zinc/08/73/10/213087310.db2.gz VVFMNOAXGYGUKJ-UHFFFAOYSA-N 0 0 325.839 5.635 1 10 EKCFRN CN(C)c1ccc(/C=C/c2ccnc3c(Cl)ccc(Cl)c23)cc1 ZINC000036381144 202324304 /nfs/dbraw/zinc/32/43/04/202324304.db2.gz AFWLJQSGNPSGNI-ZZXKWVIFSA-N 0 0 343.257 5.778 1 10 EKCFRN CCCCN(CCCC)c1ccc(Cn2ccc3ccccc32)cc1 ZINC000036381213 213092640 /nfs/dbraw/zinc/09/26/40/213092640.db2.gz PSSUJICULDHXCU-UHFFFAOYSA-N 0 0 334.507 6.096 1 10 EKCFRN Cc1ccc(C)n1-c1cc(OCc2cccc(Cl)c2)cc(C)n1 ZINC000040556652 213351446 /nfs/dbraw/zinc/35/14/46/213351446.db2.gz NCEYLPSUOCMOFL-UHFFFAOYSA-N 0 0 326.827 5.030 1 10 EKCFRN COc1ccc(O)c(O)c1C[C@@]1(C)C2=C(CC[C@@H]1C)C(C)(C)CCC2 ZINC000040846572 213393648 /nfs/dbraw/zinc/39/36/48/213393648.db2.gz AGEFXWVFOLKJRQ-RCDICMHDSA-N 0 0 344.495 5.592 1 10 EKCFRN CN1C=C(/N=N/c2ccc(Br)c(C(F)(F)F)c2)CCC1 ZINC000040846986 213392507 /nfs/dbraw/zinc/39/25/07/213392507.db2.gz KPOBMYVIQXPBTG-VHEBQXMUSA-N 0 0 348.166 5.119 1 10 EKCFRN CN(C)c1ccc(-c2nc3cc(Cl)ccc3n2C2CCCC2)cc1 ZINC000040915366 213399446 /nfs/dbraw/zinc/39/94/46/213399446.db2.gz ADJLQPHOEDTFCZ-UHFFFAOYSA-N 0 0 339.870 5.538 1 10 EKCFRN CN1CCC/C1=C\N=N\c1ccc(Br)c(C(F)(F)F)c1 ZINC000040915777 213399873 /nfs/dbraw/zinc/39/98/73/213399873.db2.gz ONFABYRXHXWMRN-KHTMJJOGSA-N 0 0 348.166 5.119 1 10 EKCFRN Clc1ccc(/N=N/C=C2\CCCN2Cc2ccccc2)cc1Cl ZINC000058568626 214596073 /nfs/dbraw/zinc/59/60/73/214596073.db2.gz RCKKJBUZYJJSCQ-MHZCYWJKSA-N 0 0 346.261 6.215 1 10 EKCFRN Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)c(O)c3)cc2)cc1 ZINC000064744419 214802076 /nfs/dbraw/zinc/80/20/76/214802076.db2.gz MDMSCZCYNMINHC-BSWSSELBSA-N 0 0 330.383 5.144 1 10 EKCFRN CCOc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(F)c(F)c1 ZINC000066251043 535431274 /nfs/dbraw/zinc/43/12/74/535431274.db2.gz SNYHHDUHHKZSAU-UHFFFAOYSA-N 0 0 343.417 5.566 1 10 EKCFRN CCCC/C=C\CCCCCCCCCc1cc(OC)cc(O)c1O ZINC000070454799 291015740 /nfs/dbraw/zinc/01/57/40/291015740.db2.gz XWRQWTMMWGJASS-SREVYHEPSA-N 0 0 348.527 6.516 1 10 biogenic,in-vitro EKCFRN Oc1ccccc1[C@@H]1CC(c2c3ccccc3cc3ccccc32)=NN1 ZINC000071316433 203090633 /nfs/dbraw/zinc/09/06/33/203090633.db2.gz JXDBUOPWCXRJKN-FQEVSTJZSA-N 0 0 338.410 5.137 1 10 EKCFRN Cc1cccc2c1cc1n2-c2ccccc2N[C@@H]1c1ccccc1O ZINC000071420774 215771381 /nfs/dbraw/zinc/77/13/81/215771381.db2.gz COBSGBBJDHRSRK-JOCHJYFZSA-N 0 0 326.399 5.159 1 10 EKCFRN Cc1cccc2c1cc1n2-c2ccccc2N[C@H]1c1ccccc1O ZINC000071420776 215772340 /nfs/dbraw/zinc/77/23/40/215772340.db2.gz COBSGBBJDHRSRK-QFIPXVFZSA-N 0 0 326.399 5.159 1 10 EKCFRN CCN(CC)c1ccc(/C=C/c2c(C)cnc3ccc(C)cc23)cc1 ZINC000072135794 216024487 /nfs/dbraw/zinc/02/44/87/216024487.db2.gz CMMAFAJAPDYKND-JLHYYAGUSA-N 0 0 330.475 5.868 1 10 EKCFRN Cn1ccc2c1c1c(cc2-c2cncc3ccccc32)[C@H]2CC[C@@H]1O2 ZINC000072136894 216025362 /nfs/dbraw/zinc/02/53/62/216025362.db2.gz AWLAQNRPLGPJPL-UXHICEINSA-N 0 0 326.399 5.300 1 10 EKCFRN Cn1ccc2c1c1c(cc2-c2cncc3ccccc32)[C@@H]2CC[C@H]1O2 ZINC000072136895 216024987 /nfs/dbraw/zinc/02/49/87/216024987.db2.gz AWLAQNRPLGPJPL-VQTJNVASSA-N 0 0 326.399 5.300 1 10 EKCFRN Fc1ccc(/N=N/c2c3ccccc3[nH]c2-c2ccc(F)cc2)cc1 ZINC000072176823 203182602 /nfs/dbraw/zinc/18/26/02/203182602.db2.gz WPOYWKOOBSNZAR-OCOZRVBESA-N 0 0 333.341 6.529 1 10 EKCFRN CCN(CC)c1ccc(/C=C/c2cc(Cl)nc3ccccc23)cc1 ZINC000073417577 216385531 /nfs/dbraw/zinc/38/55/31/216385531.db2.gz IJQCDEIRRRRIGF-FMIVXFBMSA-N 0 0 336.866 5.905 1 10 EKCFRN CC[C@H](C(=O)Nc1ccccc1-n1c(C)ccc1C)c1ccccc1 ZINC000095553567 203760035 /nfs/dbraw/zinc/76/00/35/203760035.db2.gz VCUHAOLJKKZHQD-IBGZPJMESA-N 0 0 332.447 5.226 1 10 EKCFRN O=C(Nc1ccccc1)c1ccc(/N=N\c2c[nH]c3ccccc23)cc1 ZINC000098084393 219080881 /nfs/dbraw/zinc/08/08/81/219080881.db2.gz YYGYGAHJKHSXNV-IZHYLOQSSA-N 0 0 340.386 5.836 1 10 EKCFRN Cc1nn(-c2ccccc2)c(N)c1/N=N/c1ccc2ccccc2c1 ZINC000101645270 219150104 /nfs/dbraw/zinc/15/01/04/219150104.db2.gz ULIKPOUUZVBUAI-GHVJWSGMSA-N 0 0 327.391 5.332 1 10 EKCFRN Nc1[nH]c(/N=N/c2nc(-c3ccc(F)cc3)cs2)c2ccccc12 ZINC000101693015 219157022 /nfs/dbraw/zinc/15/70/22/219157022.db2.gz MSLGDJPJOQVYIR-GHVJWSGMSA-N 0 0 337.383 5.428 1 10 EKCFRN Cc1cccc(NNC2=c3cc(Br)ccc3=NC2=O)c1 ZINC000101776558 219163378 /nfs/dbraw/zinc/16/33/78/219163378.db2.gz UCENYMHTEPBCOL-VHEBQXMUSA-N 0 0 330.185 5.360 1 10 EKCFRN O=C1N=c2ccc(Br)cc2=C1NNc1ccc(F)cc1 ZINC000101777461 219163529 /nfs/dbraw/zinc/16/35/29/219163529.db2.gz FRKWHJNOUBRZFC-VHEBQXMUSA-N 0 0 334.148 5.191 1 10 EKCFRN COc1ccccc1NNC1=c2cc(Br)ccc2=NC1=O ZINC000101777526 219164069 /nfs/dbraw/zinc/16/40/69/219164069.db2.gz AIQLNFJGGZNOHA-VHEBQXMUSA-N 0 0 346.184 5.060 1 10 EKCFRN CCc1ccc2c(c1)=C(NNc1nc(-c3ccccc3)cs1)C(=O)N=2 ZINC000101826830 204023690 /nfs/dbraw/zinc/02/36/90/204023690.db2.gz LSWUQVQKEXUPFR-GHVJWSGMSA-N 0 0 348.431 5.975 1 10 EKCFRN O=C1N=c2ccccc2=C1NNc1c(F)c(F)c(Cl)c(F)c1F ZINC000101844128 219166741 /nfs/dbraw/zinc/16/67/41/219166741.db2.gz CKJOOAVXLBYVNK-QURGRASLSA-N 0 0 343.667 5.499 1 10 EKCFRN CCCN1c2ccccc2C(=NN=c2ccc3ccccc3[nH]2)C1=O ZINC000101948252 219174720 /nfs/dbraw/zinc/17/47/20/219174720.db2.gz CWNNMLYAHBOAIW-GHVJWSGMSA-N 0 0 330.391 5.721 1 10 EKCFRN COc1ccc(O)c(O)c1/C=C1\[C@H](C)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000102237185 204034312 /nfs/dbraw/zinc/03/43/12/204034312.db2.gz SJKXQWZJYOQHJG-OKABNRAISA-N 0 0 344.495 5.752 1 10 EKCFRN COc1ccc(O)c(O)c1/C=C1\[C@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C ZINC000102237189 219192264 /nfs/dbraw/zinc/19/22/64/219192264.db2.gz SJKXQWZJYOQHJG-DRYFZWNCSA-N 0 0 344.495 5.752 1 10 EKCFRN CCCN1c2ccccc2C(=NN=c2ccc3ccccc3[nH]2)C1=O ZINC000102743191 219227072 /nfs/dbraw/zinc/22/70/72/219227072.db2.gz CWNNMLYAHBOAIW-FCQUAONHSA-N 0 0 330.391 5.721 1 10 EKCFRN COc1ccc2[nH]c(=NN=C3C(=O)C=Cc4ccccc43)sc2c1 ZINC000102766264 219229145 /nfs/dbraw/zinc/22/91/45/219229145.db2.gz MPIBXZYNRVPXKA-MRCUWXFGSA-N 0 0 335.388 5.579 1 10 EKCFRN CN(C)c1ccc(/C=C/N2C=CCc3c4ccccc4ccc32)cc1 ZINC000102854885 219235818 /nfs/dbraw/zinc/23/58/18/219235818.db2.gz BWSUEFYVJWATIP-BMRADRMJSA-N 0 0 326.443 5.453 1 10 EKCFRN Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(O)c1 ZINC000102972035 219245329 /nfs/dbraw/zinc/24/53/29/219245329.db2.gz MEPPLKZHRALHMC-OAQYLSRUSA-N 0 0 348.446 5.572 1 10 EKCFRN Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c(O)c1 ZINC000102972036 204055703 /nfs/dbraw/zinc/05/57/03/204055703.db2.gz MEPPLKZHRALHMC-NRFANRHFSA-N 0 0 348.446 5.572 1 10 EKCFRN O=C(Nc1ccccc1)c1ccccc1/N=N\c1c[nH]c2ccccc12 ZINC000103187555 219267590 /nfs/dbraw/zinc/26/75/90/219267590.db2.gz DFUICHSEPDBZKZ-IZHYLOQSSA-N 0 0 340.386 5.836 1 10 EKCFRN O=C1c2ccccc2-c2nc3ccc(Cl)cc3c(-c3ccccc3)c21 ZINC000103266804 204070395 /nfs/dbraw/zinc/07/03/95/204070395.db2.gz HFQQELCJIHOZTQ-UHFFFAOYSA-N 0 0 341.797 5.767 1 10 EKCFRN S=C1CCCC2=C1[C@H](c1ccccc1)c1c(ccc3ccccc31)O2 ZINC000103272309 219279726 /nfs/dbraw/zinc/27/97/26/219279726.db2.gz CDRMYZOWHDRAGA-OAQYLSRUSA-N 0 0 342.463 6.172 1 10 EKCFRN S=C1CCCC2=C1[C@@H](c1ccccc1)c1c(ccc3ccccc31)O2 ZINC000103272311 204069884 /nfs/dbraw/zinc/06/98/84/204069884.db2.gz CDRMYZOWHDRAGA-NRFANRHFSA-N 0 0 342.463 6.172 1 10 EKCFRN Cc1cc(C2=NN(c3ccccc3)[C@H](c3ccc(F)cc3)C2)ccc1O ZINC000103281068 219282203 /nfs/dbraw/zinc/28/22/03/219282203.db2.gz XKIBMXKGXXFPKV-NRFANRHFSA-N 0 0 346.405 5.195 1 10 EKCFRN Cc1cc(C2=NN(c3ccccc3)[C@@H](c3ccc(F)cc3)C2)ccc1O ZINC000103281071 219282570 /nfs/dbraw/zinc/28/25/70/219282570.db2.gz XKIBMXKGXXFPKV-OAQYLSRUSA-N 0 0 346.405 5.195 1 10 EKCFRN Cc1cc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)ccc1O ZINC000103285103 204071947 /nfs/dbraw/zinc/07/19/47/204071947.db2.gz CAMZPCWDOVEGOP-NRFANRHFSA-N 0 0 328.415 5.056 1 10 EKCFRN Cc1cc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)ccc1O ZINC000103285105 204071779 /nfs/dbraw/zinc/07/17/79/204071779.db2.gz CAMZPCWDOVEGOP-OAQYLSRUSA-N 0 0 328.415 5.056 1 10 EKCFRN O=C([O-])/C=C\c1cccc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000111468615 204359546 /nfs/dbraw/zinc/35/95/46/204359546.db2.gz DBFNPQYMRDEKPT-SEYXRHQNSA-N 0 0 340.382 5.229 1 10 EKCFRN Clc1ccc(/N=N/Nc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000169312073 534636151 /nfs/dbraw/zinc/63/61/51/534636151.db2.gz UFMGRPLEPYIMNG-UHFFFAOYSA-N 0 0 335.021 6.411 1 10 EKCFRN COc1cccc2c1N[C@@H](c1cccc3ccccc31)[C@H]1CC=C[C@@H]21 ZINC000169363583 533896219 /nfs/dbraw/zinc/89/62/19/533896219.db2.gz SKKQABGIWDFDEH-LZNRXBQRSA-N 0 0 327.427 5.675 1 10 EKCFRN Fc1ccc([C@H]2Nc3ccc(OC(F)(F)F)cc3[C@H]3C=CC[C@H]32)cc1 ZINC000004117488 210124006 /nfs/dbraw/zinc/12/40/06/210124006.db2.gz BCFPQQDDNLGFIC-HDMKZQKVSA-N 0 0 349.327 5.551 2 10 EKCFRN Fc1ccc([C@H]2Nc3ccc(OC(F)(F)F)cc3[C@H]3C=CC[C@@H]32)cc1 ZINC000004117491 210123832 /nfs/dbraw/zinc/12/38/32/210123832.db2.gz BCFPQQDDNLGFIC-RLFYNMQTSA-N 0 0 349.327 5.551 2 10 EKCFRN Oc1ccc(Cl)c2c1N[C@@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21 ZINC000004452001 210193224 /nfs/dbraw/zinc/19/32/24/210193224.db2.gz HBESOAZVTUCMGT-AHIWAGSCSA-N 0 0 332.230 5.526 2 10 EKCFRN Oc1ccc(Cl)c2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21 ZINC000004452004 210193576 /nfs/dbraw/zinc/19/35/76/210193576.db2.gz HBESOAZVTUCMGT-DCGLDWPTSA-N 0 0 332.230 5.526 2 10 EKCFRN Clc1cccc(-c2ccc(C3Nc4cccc5cccc(c54)N3)o2)c1 ZINC000036380493 202324030 /nfs/dbraw/zinc/32/40/30/202324030.db2.gz BCQDKNFVDOYYGD-UHFFFAOYSA-N 0 0 346.817 6.289 3 10 EKCFRN C/C(=C\c1cc2ccccc2o1)C1Nc2cccc3cccc(c32)N1 ZINC000036380511 213091554 /nfs/dbraw/zinc/09/15/54/213091554.db2.gz LUKOQZPTYXBDHH-WYMLVPIESA-N 0 0 326.399 5.853 3 10 EKCFRN COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C ZINC000100967924 219112707 /nfs/dbraw/zinc/11/27/07/219112707.db2.gz SJKXQWZJYOQHJG-PBCMMTHMSA-N 0 0 344.495 5.752 3 10 EKCFRN COc1ccc(O)c(O)c1/C=C1\[C@@H](C)CC[C@@H]2C(C)(C)CCC[C@]12C ZINC000100967928 203999536 /nfs/dbraw/zinc/99/95/36/203999536.db2.gz SJKXQWZJYOQHJG-KCKGULOMSA-N 0 0 344.495 5.752 3 10 EKCFRN