smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 ZINC000004137767 181077996 /nfs/dbraw/zinc/07/79/96/181077996.db2.gz KSNMSWWHRCEPTM-UHFFFAOYSA-N 0 2 301.371 4.789 50 0 DJAALN COc1ccc2nc(Nc3nc(C(C)(C)C)cs3)sc2c1 ZINC000004137733 181078217 /nfs/dbraw/zinc/07/82/17/181078217.db2.gz BRKJIVPNWAMEOK-UHFFFAOYSA-N 0 2 319.455 4.803 50 0 DJAALN CCCc1ccc(Oc2c(C)oc3c(C)c(O)ccc3c2=O)cc1 ZINC000005686290 181272135 /nfs/dbraw/zinc/27/21/35/181272135.db2.gz HPPCFVGBXTZGFN-UHFFFAOYSA-N 0 2 324.376 4.860 50 0 DJAALN Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc(C(C)C)cc1 ZINC000005955717 181300530 /nfs/dbraw/zinc/30/05/30/181300530.db2.gz ZQNAIPHLHQTYPP-UHFFFAOYSA-N 0 2 310.349 4.723 50 0 biogenic DJAALN CC(C)Cn1c(=O)c2c(-c3cccs3)csc2[nH]c1=S ZINC000006419584 181339761 /nfs/dbraw/zinc/33/97/61/181339761.db2.gz PJLRNEFHMANKDH-UHFFFAOYSA-N 0 2 322.480 4.505 50 0 DJAALN Cc1cccc(Nc2c(C(=O)[O-])c[nH+]c3ccc(Cl)cc32)c1 ZINC000019793869 182150309 /nfs/dbraw/zinc/15/03/09/182150309.db2.gz CENAWCNFYBAJPC-UHFFFAOYSA-N 0 2 312.756 4.638 50 0 DJAALN S=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)o1 ZINC000008382919 563346351 /nfs/dbraw/zinc/34/63/51/563346351.db2.gz PAJDJPDZQOGXII-UHFFFAOYSA-N 0 2 313.407 4.535 50 0 DJAALN Oc1c(Cl)cc(Cl)c(Cl)c1-c1nc2ccccc2[nH]1 ZINC000000404590 563630458 /nfs/dbraw/zinc/63/04/58/563630458.db2.gz ZNVNXYUDFRYVSK-UHFFFAOYSA-N 0 2 313.571 4.896 50 0 DJAALN CC(C)CC[C@@H](CC1N=NC(=S)O1)c1ccc(Cl)cc1 ZINC000012391184 563769516 /nfs/dbraw/zinc/76/95/16/563769516.db2.gz UMTHDEKCDPDEAS-LBPRGKRZSA-N 0 2 310.850 4.774 50 0 DJAALN CC(C)CC[C@@H](Cc1n[nH]c(=S)o1)c1ccc(Cl)cc1 ZINC000012391184 563769520 /nfs/dbraw/zinc/76/95/20/563769520.db2.gz UMTHDEKCDPDEAS-LBPRGKRZSA-N 0 2 310.850 4.774 50 0 DJAALN CCc1cc2c(cc1O)occ(Oc1ccc(C(C)C)cc1)c2=O ZINC000006519576 181348863 /nfs/dbraw/zinc/34/88/63/181348863.db2.gz XGDADQYEKKMIBG-UHFFFAOYSA-N 0 2 324.376 4.977 50 0 DJAALN O=c1c2c(C3CC3)csc2[nH]c(=S)n1C1CCCCC1 ZINC000006909119 563335305 /nfs/dbraw/zinc/33/53/05/563335305.db2.gz BOZNRTRAQAXTNA-UHFFFAOYSA-N 0 2 306.456 4.503 50 0 DJAALN Cc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1C ZINC000000614015 563631829 /nfs/dbraw/zinc/63/18/29/563631829.db2.gz ZYWDLKALGMSUTQ-UHFFFAOYSA-N 0 2 310.180 4.568 50 0 DJAALN Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3cccnc3)nc12 ZINC000007586896 563914129 /nfs/dbraw/zinc/91/41/29/563914129.db2.gz KFLKUFYTHXBLBA-ONEGZZNKSA-N 0 2 317.175 4.813 50 0 DJAALN CCCc1cc2c(cc1O)occ(-c1cc3ccccc3o1)c2=O ZINC000004039894 181065665 /nfs/dbraw/zinc/06/56/65/181065665.db2.gz IKHZXOSFFSOWBP-UHFFFAOYSA-N 0 2 320.344 4.864 50 0 biogenic DJAALN CCCc1ccc(Oc2coc3c(C)c(O)ccc3c2=O)cc1 ZINC000005686291 181272382 /nfs/dbraw/zinc/27/23/82/181272382.db2.gz REZQMXRDGOIZQQ-UHFFFAOYSA-N 0 2 310.349 4.552 50 0 DJAALN Cc1ccc(C(=O)Nc2c(C)c(Cl)c(O)c(Cl)c2C)cc1 ZINC000016779959 182060506 /nfs/dbraw/zinc/06/05/06/182060506.db2.gz ODTSAKGFUYBDPZ-UHFFFAOYSA-N 0 2 324.207 4.877 50 0 DJAALN Cc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2C)cc1 ZINC000001077306 563277320 /nfs/dbraw/zinc/27/73/20/563277320.db2.gz MLBTYEARZRJILB-UHFFFAOYSA-N 0 2 310.180 4.568 50 0 DJAALN CCc1nc2c3ccccc3oc2c(SCc2ccco2)n1 ZINC000005477610 181247892 /nfs/dbraw/zinc/24/78/92/181247892.db2.gz WLDLVIBRYIKKBK-UHFFFAOYSA-N 0 2 310.378 4.824 50 0 DJAALN CCc1cc2c(=O)c(Oc3ccc(Cl)cc3)coc2cc1O ZINC000006519577 181348886 /nfs/dbraw/zinc/34/88/86/181348886.db2.gz YQKKVJJOWVYAEA-UHFFFAOYSA-N 0 2 316.740 4.507 50 0 DJAALN Cc1oc2c(C)c(O)ccc2c(=O)c1Oc1ccccc1Cl ZINC000020283241 182203479 /nfs/dbraw/zinc/20/34/79/182203479.db2.gz CKXCEVDUXAGLNL-UHFFFAOYSA-N 0 2 316.740 4.561 50 0 DJAALN O=C(C=C(O)c1ccc(Cl)cc1)c1ccc2ccccc2c1O ZINC000100813723 563603049 /nfs/dbraw/zinc/60/30/49/563603049.db2.gz SSNVHYPNFKCUOX-UHFFFAOYSA-N 0 2 324.763 4.655 50 0 DJAALN S=C(Nc1ccccc1)OCc1ccc(Cl)cc1Cl ZINC000016490098 563847423 /nfs/dbraw/zinc/84/74/23/563847423.db2.gz XIFXBPOTBDTFRB-UHFFFAOYSA-N 0 2 312.221 4.907 50 0 DJAALN CC(C)[C@@H]1CC[C@@H](C)C(=C(O)c2cccc3ccccc32)C1=O ZINC000252427961 563883975 /nfs/dbraw/zinc/88/39/75/563883975.db2.gz LUSSAOZZNOQDCA-ALKREAHSSA-N 0 2 308.421 4.910 50 0 DJAALN Cc1ccoc1C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000156567785 563896252 /nfs/dbraw/zinc/89/62/52/563896252.db2.gz GLLOQRDUOWOQJK-UHFFFAOYSA-N 0 2 320.559 4.506 50 0 DJAALN COc1cccc2sc(Nc3nc4ccccc4s3)nc21 ZINC000004121605 181075919 /nfs/dbraw/zinc/07/59/19/181075919.db2.gz XBRJIQHVVNKEOT-UHFFFAOYSA-N 0 2 313.407 4.658 50 0 DJAALN Fc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1 ZINC000004137773 181077982 /nfs/dbraw/zinc/07/79/82/181077982.db2.gz YFCBVEJNGYSWNZ-UHFFFAOYSA-N 0 2 319.361 4.928 50 0 DJAALN CCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(C)cc1 ZINC000005477734 181248213 /nfs/dbraw/zinc/24/82/13/181248213.db2.gz OTMAAAVSKXJCST-UHFFFAOYSA-N 0 2 323.465 4.874 50 0 DJAALN Cc1cc(Nc2ccc(C(=O)[O-])cc2)c2cccc(Cl)c2[nH+]1 ZINC000020477149 182221502 /nfs/dbraw/zinc/22/15/02/182221502.db2.gz PMRUBIITQQRLCJ-UHFFFAOYSA-N 0 2 312.756 4.638 50 0 DJAALN CC(C)[C@H]1CC[C@H](C)C(=C(O)c2cccc3ccccc32)C1=O ZINC000001019825 563275026 /nfs/dbraw/zinc/27/50/26/563275026.db2.gz LUSSAOZZNOQDCA-ZSZQSSIHSA-N 0 2 308.421 4.910 50 0 DJAALN CCn1c(SCc2ccc(C)cc2)nnc1-c1ccccc1 ZINC000005478725 181248045 /nfs/dbraw/zinc/24/80/45/181248045.db2.gz DSWZKQYTMFGYJW-UHFFFAOYSA-N 0 2 309.438 4.566 50 0 DJAALN CC(C)[C@@H]1CC[C@H](C)C(=C(O)c2cccc3ccccc32)C1=O ZINC000102632825 563559865 /nfs/dbraw/zinc/55/98/65/563559865.db2.gz LUSSAOZZNOQDCA-URLQWDBASA-N 0 2 308.421 4.910 50 0 DJAALN Cc1cc(Nc2ccccc2C(=O)[O-])c2cccc(Cl)c2[nH+]1 ZINC000001276470 563809990 /nfs/dbraw/zinc/80/99/90/563809990.db2.gz PUIZQMRNXPMOCN-UHFFFAOYSA-N 0 2 312.756 4.638 50 0 DJAALN COCc1ccc(CNc2cccnc2-c2ccccc2)cc1 ZINC000225428995 201707292 /nfs/dbraw/zinc/70/72/92/201707292.db2.gz MBEIIJBJPLAYGO-UHFFFAOYSA-N 0 2 304.393 4.507 50 0 DJAALN Fc1cccc2sc(Nc3nc4ccccc4s3)nc21 ZINC000004137663 181078253 /nfs/dbraw/zinc/07/82/53/181078253.db2.gz WFEVVKXCTRWNAZ-UHFFFAOYSA-N 0 2 301.371 4.789 50 0 aggregator DJAALN CCCCCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005554596 181256401 /nfs/dbraw/zinc/25/64/01/181256401.db2.gz QLOOMVWBCLMSJG-UHFFFAOYSA-N 0 2 324.376 4.735 50 0 biogenic DJAALN COc1ccc(C)cc1NC(=S)Nc1ccccc1SC ZINC000013519712 563382780 /nfs/dbraw/zinc/38/27/80/563382780.db2.gz AVDNGSRUMVONBW-UHFFFAOYSA-N 0 2 318.467 4.534 50 0 DJAALN O=c1c2c3c(sc2[nH]c(=S)n1C1CCCCC1)CCCC3 ZINC000018142696 182094294 /nfs/dbraw/zinc/09/42/94/182094294.db2.gz UGXCTWYUFQDWMU-UHFFFAOYSA-N 0 2 320.483 4.505 50 0 DJAALN CC(C)[C@H]1CC[C@@H](C)C(=C(O)c2cccc3ccccc32)C1=O ZINC000019924640 182165010 /nfs/dbraw/zinc/16/50/10/182165010.db2.gz LUSSAOZZNOQDCA-IDHHARJASA-N 0 2 308.421 4.910 50 0 DJAALN O=c1c2sc3ccccc3c2[nH]c(=S)n1C1CCCCC1 ZINC000000424652 563612097 /nfs/dbraw/zinc/61/20/97/563612097.db2.gz WVLMUSQMIKEJRA-UHFFFAOYSA-N 0 2 316.451 4.779 50 0 DJAALN CC(C)=CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005685837 181271873 /nfs/dbraw/zinc/27/18/73/181271873.db2.gz UFHTWYBCQOXFLD-UHFFFAOYSA-N 0 2 322.360 4.511 50 0 biogenic DJAALN CCCc1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1 ZINC000006173128 331494302 /nfs/dbraw/zinc/49/43/02/331494302.db2.gz XPKQXCWPFBEWGB-UHFFFAOYSA-N 0 2 310.349 4.552 50 0 biogenic DJAALN CSc1ccccc1NC(=S)Nc1ccc(Cl)cc1 ZINC000000097952 563216423 /nfs/dbraw/zinc/21/64/23/563216423.db2.gz BYUYNLRJHPAUGB-UHFFFAOYSA-N 0 2 308.859 4.871 50 0 DJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1 ZINC000100301688 563350386 /nfs/dbraw/zinc/35/03/86/563350386.db2.gz HCUBXMFYIKLIRK-UHFFFAOYSA-N 0 2 316.813 4.691 50 0 DJAALN CCc1cc2c(=O)c(-c3ccccc3Cl)c(C)oc2cc1O ZINC000006519570 181348904 /nfs/dbraw/zinc/34/89/04/181348904.db2.gz YYVBNKARJRLNKE-UHFFFAOYSA-N 0 2 314.768 4.690 50 0 DJAALN CC(=O)c1c(C)[nH]c(-c2csc(-c3ccccc3C)n2)c1C ZINC000008225681 181537001 /nfs/dbraw/zinc/53/70/01/181537001.db2.gz VMLLFZUXSCNETC-UHFFFAOYSA-N 0 2 310.422 4.933 50 0 DJAALN Clc1ccc(-c2csc(Nc3ncccn3)n2)c(Cl)c1 ZINC000000613495 563269468 /nfs/dbraw/zinc/26/94/68/563269468.db2.gz IEDOGCZKMSFHTB-UHFFFAOYSA-N 0 2 323.208 4.651 50 0 DJAALN CC(C)[C@@H]1CC[C@@H](C)C(=C(O)c2cccc3ccccc32)C1=O ZINC000102632822 563559861 /nfs/dbraw/zinc/55/98/61/563559861.db2.gz LUSSAOZZNOQDCA-SIXWZSSISA-N 0 2 308.421 4.910 50 0 DJAALN CC(C)[C@@H]1CC[C@H](C)C(=C(O)c2cccc3ccccc32)C1=O ZINC000252427962 563883900 /nfs/dbraw/zinc/88/39/00/563883900.db2.gz LUSSAOZZNOQDCA-QOKNQOGYSA-N 0 2 308.421 4.910 50 0 DJAALN CCCC(CCC)C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000002881116 568414256 /nfs/dbraw/zinc/41/42/56/568414256.db2.gz JRSLJRGVGSEIIQ-UHFFFAOYSA-N 0 2 304.217 4.854 50 0 DJAALN Fc1cccc2sc(Nc3nc4c(cccc4F)s3)nc21 ZINC000004137698 181077832 /nfs/dbraw/zinc/07/78/32/181077832.db2.gz XWIBJZAZVONZEX-UHFFFAOYSA-N 0 2 319.361 4.928 50 0 aggregator DJAALN Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc2ccccc2c1 ZINC000006556408 181354029 /nfs/dbraw/zinc/35/40/29/181354029.db2.gz QIIZNHXDDPRFQN-UHFFFAOYSA-N 0 2 318.328 4.753 50 0 DJAALN O=C(c1cccs1)c1coc2c1cc(O)c(Cl)c2Cl ZINC000000978681 563785887 /nfs/dbraw/zinc/78/58/87/563785887.db2.gz PFQXXZNTBMRCGU-UHFFFAOYSA-N 0 2 313.161 4.738 50 0 DJAALN CCc1cccc(Nc2cc(C(=O)[O-])[nH+]c3ccc(C)cc23)c1 ZINC000035462662 563867909 /nfs/dbraw/zinc/86/79/09/563867909.db2.gz ISDAINXKKAZHGR-UHFFFAOYSA-N 0 2 306.365 4.547 50 0 DJAALN COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 ZINC000000382814 563248235 /nfs/dbraw/zinc/24/82/35/563248235.db2.gz QOFUEJUSMCZAIP-UHFFFAOYSA-N 0 2 313.407 4.658 50 0 DJAALN CC(C)CC[C@H](CC1N=NC(=S)O1)c1ccc(Cl)cc1 ZINC000012391185 563769672 /nfs/dbraw/zinc/76/96/72/563769672.db2.gz UMTHDEKCDPDEAS-GFCCVEGCSA-N 0 2 310.850 4.774 50 0 DJAALN CC(C)CC[C@H](Cc1n[nH]c(=S)o1)c1ccc(Cl)cc1 ZINC000012391185 563769675 /nfs/dbraw/zinc/76/96/75/563769675.db2.gz UMTHDEKCDPDEAS-GFCCVEGCSA-N 0 2 310.850 4.774 50 0 DJAALN CC1(C)Cc2ccccc2C(C2=NC(C)(C)Cc3ccccc32)=N1 ZINC000003672369 181044745 /nfs/dbraw/zinc/04/47/45/181044745.db2.gz VPDDCFZETSMVOJ-UHFFFAOYSA-N 0 2 316.448 4.634 50 0 DJAALN CC(C)(C)c1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 ZINC000005685938 181272186 /nfs/dbraw/zinc/27/21/86/181272186.db2.gz DBSUQCMSFCRNFU-UHFFFAOYSA-N 0 2 310.349 4.588 50 0 biogenic DJAALN CCCC(=O)Nc1ccc(-c2csc(-c3ccccn3)n2)cc1 ZINC000008225548 181536976 /nfs/dbraw/zinc/53/69/76/181536976.db2.gz HKSQAUWFJRJDEE-UHFFFAOYSA-N 0 2 323.421 4.611 50 0 DJAALN CC(=O)Nc1ccc(-c2csc(-c3cccs3)n2)c(F)c1 ZINC000008225519 181537068 /nfs/dbraw/zinc/53/70/68/181537068.db2.gz HJPIQVRQLXAZGF-UHFFFAOYSA-N 0 2 318.398 4.636 50 0 DJAALN Cc1ccc(OC(=O)c2csc(-c3cccs3)n2)c(C)c1 ZINC000026770378 182452483 /nfs/dbraw/zinc/45/24/83/182452483.db2.gz RQIPSGSNPWNQSF-UHFFFAOYSA-N 0 2 315.419 4.708 50 0 DJAALN Cc1cc(Oc2coc3cc(O)ccc3c2=O)cc(C)c1Cl ZINC000000386221 563249266 /nfs/dbraw/zinc/24/92/66/563249266.db2.gz QPIZZXGRWLFOAJ-UHFFFAOYSA-N 0 2 316.740 4.561 50 0 DJAALN O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1O ZINC000000988783 563273840 /nfs/dbraw/zinc/27/38/40/563273840.db2.gz USFZGCVGLNMJPL-UHFFFAOYSA-N 0 2 316.571 4.605 50 0 DJAALN Cc1occc1C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000156578824 563626974 /nfs/dbraw/zinc/62/69/74/563626974.db2.gz YCXOTUUADHPXQC-UHFFFAOYSA-N 0 2 320.559 4.506 50 0 DJAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1cc2ccccc2o1 ZINC000013843303 563663503 /nfs/dbraw/zinc/66/35/03/563663503.db2.gz MOPXHBVEKPBNOL-UHFFFAOYSA-N 0 2 322.147 4.698 50 0 DJAALN Fc1ccc2nc(Nc3nc4c(cccc4F)s3)sc2c1 ZINC000004137669 181078275 /nfs/dbraw/zinc/07/82/75/181078275.db2.gz NTBSUCRASDUTRD-UHFFFAOYSA-N 0 2 319.361 4.928 50 0 aggregator DJAALN Clc1ccc(-c2csc(Nc3ncccn3)n2)cc1Cl ZINC000004194993 181084162 /nfs/dbraw/zinc/08/41/62/181084162.db2.gz AHMIBGYWFSJCCV-UHFFFAOYSA-N 0 2 323.208 4.651 50 0 DJAALN CCn1c(SCc2cccc(C)c2)nnc1-c1ccccc1 ZINC000005477911 181247997 /nfs/dbraw/zinc/24/79/97/181247997.db2.gz LEQUEJFLXTZREZ-UHFFFAOYSA-N 0 2 309.438 4.566 50 0 DJAALN Cc1cc(C)c(NC(=O)CCOc2cccc(C)c2C)c(C)c1 ZINC000024484791 182382090 /nfs/dbraw/zinc/38/20/90/182382090.db2.gz SCQDVTBMMCTICZ-UHFFFAOYSA-N 0 2 311.425 4.636 50 0 DJAALN CC(C)c1cccc(C(C)C)c1NS(=O)(=O)c1cccs1 ZINC000000249555 563447375 /nfs/dbraw/zinc/44/73/75/563447375.db2.gz ZHLJSKJSZNHSJZ-UHFFFAOYSA-N 0 2 323.483 4.796 50 0 DJAALN CCOc1ccc(NC(=S)Nc2ccccc2SC)cc1 ZINC000000621610 563271195 /nfs/dbraw/zinc/27/11/95/563271195.db2.gz CYMGFBFMLUZKPX-UHFFFAOYSA-N 0 2 318.467 4.616 50 0 DJAALN