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)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O ZINC000000689691 291287332 /nfs/dbraw/zinc/28/73/32/291287332.db2.gz BVHLNRAYBCPKOY-NRFANRHFSA-N 0 0 424.493 5.233 10 10 biogenic,in-vivo HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCCC1 ZINC000001138319 557202342 /nfs/dbraw/zinc/20/23/42/557202342.db2.gz RFEXQEHPRFZKIS-IMSXRSKXSA-N 0 0 417.509 5.438 10 10 HKCERN CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O ZINC000002008843 291287604 /nfs/dbraw/zinc/28/76/04/291287604.db2.gz BVHLNRAYBCPKOY-OAQYLSRUSA-N 0 0 424.493 5.233 10 10 biogenic HKCERN COc1cc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000002488613 557351988 /nfs/dbraw/zinc/35/19/88/557351988.db2.gz OSSFWALRIZNRFB-ZJNRKIDTSA-N 0 0 404.279 5.432 10 10 HKCERN CC1(C)C=Cc2c3occ(-c4ccc(O)c(O)c4)c(=O)c3c3c(c2O1)CCC(C)(C)O3 ZINC000002554903 560187727 /nfs/dbraw/zinc/18/77/27/560187727.db2.gz FYVQSXRFGAIFQK-UHFFFAOYSA-N 0 0 420.461 5.159 10 10 in-vitro HKCERN CCN1c2ccc(C)cc2C=C/C1=C1/SC(=S)N(CCc2ccccc2)C1=O ZINC000002597421 132255664 /nfs/dbraw/zinc/25/56/64/132255664.db2.gz DHGQOLAZTODPLY-MRCUWXFGSA-N 0 0 406.576 5.163 10 10 HKCERN Cc1[nH]c2ccccc2c1/C=C1/SC(=S)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000002912084 569322464 /nfs/dbraw/zinc/32/24/64/569322464.db2.gz MWIMHTJDBWEHAQ-LICLKQGHSA-N 0 0 418.465 5.901 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2)N1CCCCCC1 ZINC000002992582 557437891 /nfs/dbraw/zinc/43/78/91/557437891.db2.gz CSWZENPLBSWICD-IMSXRSKXSA-N 0 0 406.957 6.183 10 10 HKCERN Cc1ccccc1C(=O)Nc1cccc(NCc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000003013729 568838360 /nfs/dbraw/zinc/83/83/60/568838360.db2.gz YAYZNACFNFXNON-UHFFFAOYSA-N 0 0 411.845 5.127 10 10 HKCERN O=C(c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21)N1CCCC1 ZINC000004078333 557510223 /nfs/dbraw/zinc/51/02/23/557510223.db2.gz YHWYGILACMCKTA-CKJXQJPGSA-N 0 0 413.348 6.056 10 10 HKCERN O=C(c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21)N1CCCC1 ZINC000004078353 557510424 /nfs/dbraw/zinc/51/04/24/557510424.db2.gz YHWYGILACMCKTA-GCKMJXCFSA-N 0 0 413.348 6.056 10 10 HKCERN COc1cc2c(c([N+](=O)[O-])c1)N[C@@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21 ZINC000004163395 569321816 /nfs/dbraw/zinc/32/18/16/569321816.db2.gz WUTTZCNAGSDZKM-MPGHIAIKSA-N 0 0 401.260 5.192 10 10 HKCERN COc1cc2c(c([N+](=O)[O-])c1)N[C@@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@H]21 ZINC000004163401 569321805 /nfs/dbraw/zinc/32/18/05/569321805.db2.gz WUTTZCNAGSDZKM-DAYGRLMNSA-N 0 0 401.260 5.192 10 10 HKCERN CCN1c2cc(NC(C)=O)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2[C@H](C)CC1(C)C ZINC000004347702 535784998 /nfs/dbraw/zinc/78/49/98/535784998.db2.gz NNFPJXDINMZRRM-INRROWENSA-N 0 0 409.490 6.081 10 10 HKCERN COc1ccccc1-n1c(C)c(C(=O)NCc2ccc(F)cc2)cc1-c1ccccc1 ZINC000004417361 558525719 /nfs/dbraw/zinc/52/57/19/558525719.db2.gz RHEPMEHUYXYZOZ-UHFFFAOYSA-N 0 0 414.480 5.530 10 10 HKCERN O=C1/C(=C\c2ccc(Br)cc2)C(c2ccccc2)=NN1c1ccccc1 ZINC000004566741 557568228 /nfs/dbraw/zinc/56/82/28/557568228.db2.gz URISHBXYMXYNIY-HKWRFOASSA-N 0 0 403.279 5.284 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCCC1 ZINC000004818957 557602037 /nfs/dbraw/zinc/60/20/37/557602037.db2.gz RFEXQEHPRFZKIS-YZUZCNPQSA-N 0 0 417.509 5.438 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCCC1 ZINC000004818959 557601984 /nfs/dbraw/zinc/60/19/84/557601984.db2.gz RFEXQEHPRFZKIS-AWRGLXIESA-N 0 0 417.509 5.438 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2)N1CCCCCC1 ZINC000004818960 557602075 /nfs/dbraw/zinc/60/20/75/557602075.db2.gz RFEXQEHPRFZKIS-HFMPRLQTSA-N 0 0 417.509 5.438 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1 ZINC000004819003 557601944 /nfs/dbraw/zinc/60/19/44/557601944.db2.gz WELPSTDHUUCDBA-YZUZCNPQSA-N 0 0 417.509 5.438 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1 ZINC000004819005 557602056 /nfs/dbraw/zinc/60/20/56/557602056.db2.gz WELPSTDHUUCDBA-IMSXRSKXSA-N 0 0 417.509 5.438 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1 ZINC000004819006 557602080 /nfs/dbraw/zinc/60/20/80/557602080.db2.gz WELPSTDHUUCDBA-AWRGLXIESA-N 0 0 417.509 5.438 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2)N1CCCCCC1 ZINC000004819007 557601995 /nfs/dbraw/zinc/60/19/95/557601995.db2.gz WELPSTDHUUCDBA-HFMPRLQTSA-N 0 0 417.509 5.438 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2)N1CCCCCC1 ZINC000004819083 557601988 /nfs/dbraw/zinc/60/19/88/557601988.db2.gz CSWZENPLBSWICD-YZUZCNPQSA-N 0 0 406.957 6.183 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2)N1CCCCCC1 ZINC000004819084 557602026 /nfs/dbraw/zinc/60/20/26/557602026.db2.gz CSWZENPLBSWICD-AWRGLXIESA-N 0 0 406.957 6.183 10 10 HKCERN O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)N1CCCCCC1 ZINC000004819085 557602072 /nfs/dbraw/zinc/60/20/72/557602072.db2.gz CSWZENPLBSWICD-HFMPRLQTSA-N 0 0 406.957 6.183 10 10 HKCERN COc1cc([C@H]2Nc3c(F)cccc3[C@H]3C=CC[C@H]32)cc(Br)c1OC ZINC000004821435 557603149 /nfs/dbraw/zinc/60/31/49/557603149.db2.gz OSSFWALRIZNRFB-VEVIJQCQSA-N 0 0 404.279 5.432 10 10 HKCERN CCN1C(=O)/C(=C\C=C2/N(C)c3cc(C(F)(F)F)ccc3C2(C)C)SC1=S ZINC000005867656 557678076 /nfs/dbraw/zinc/67/80/76/557678076.db2.gz UWDPPYOEEFAUJR-YVKOIJOCSA-N 0 0 412.502 5.081 10 10 HKCERN CCN1C(=O)/C(=C\C=C\C=C\C=C2/Sc3ccccc3N2CC)SC1=S ZINC000005868460 557678193 /nfs/dbraw/zinc/67/81/93/557678193.db2.gz VFQFGSGWFBLAPU-HLRGPRNRSA-N 0 0 400.594 5.337 10 10 HKCERN O=[N+]([O-])c1cc(Cl)cc2c1N[C@@H](c1cccc(Br)c1)[C@H]1CC=C[C@@H]21 ZINC000006220457 557694652 /nfs/dbraw/zinc/69/46/52/557694652.db2.gz DSZJWVMVPRZSCN-KEYYUXOJSA-N 0 0 405.679 5.837 10 10 HKCERN S=C(NCc1ccco1)N(Cc1ccccc1)Cc1ccc(Cl)cc1Cl ZINC000006339241 557699455 /nfs/dbraw/zinc/69/94/55/557699455.db2.gz LRRYSSBYYOFBPV-UHFFFAOYSA-N 0 0 405.350 5.663 10 10 HKCERN COc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1c[nH]c(C)n1 ZINC000011789296 558276901 /nfs/dbraw/zinc/27/69/01/558276901.db2.gz XCWBYZNDYRHGAZ-FQEVSTJZSA-N 0 0 401.482 5.249 10 10 HKCERN COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1c[nH]c(C)n1 ZINC000011789297 558276945 /nfs/dbraw/zinc/27/69/45/558276945.db2.gz XCWBYZNDYRHGAZ-HXUWFJFHSA-N 0 0 401.482 5.249 10 10 HKCERN COc1ccc2c(c1)S[C@H](c1ccc(OC)c(C)c1)CCN2Cc1nc(C)c[nH]1 ZINC000012159610 560890383 /nfs/dbraw/zinc/89/03/83/560890383.db2.gz LAVZPTPNCLEQQC-NRFANRHFSA-N 0 0 409.555 5.287 10 10 HKCERN COc1ccc2c(c1)S[C@@H](c1ccc(OC)c(C)c1)CCN2Cc1nc(C)c[nH]1 ZINC000012159612 560890414 /nfs/dbraw/zinc/89/04/14/560890414.db2.gz LAVZPTPNCLEQQC-OAQYLSRUSA-N 0 0 409.555 5.287 10 10 HKCERN COc1ccc2c(c1)S[C@H](c1ccc3c(c1)OCO3)CCN2Cc1ccccn1 ZINC000012453802 558416578 /nfs/dbraw/zinc/41/65/78/558416578.db2.gz DFUSBXOVVDMIGH-QFIPXVFZSA-N 0 0 406.507 5.063 10 10 HKCERN COc1ccc2c(c1)S[C@@H](c1ccc3c(c1)OCO3)CCN2Cc1ccccn1 ZINC000012453803 558416557 /nfs/dbraw/zinc/41/65/57/558416557.db2.gz DFUSBXOVVDMIGH-JOCHJYFZSA-N 0 0 406.507 5.063 10 10 HKCERN COc1ccc2c(c1)S[C@H](c1ccccc1OC)CCN2Cc1cccc(C)n1 ZINC000012512076 558423989 /nfs/dbraw/zinc/42/39/89/558423989.db2.gz VDYABOXWBUYSPD-QHCPKHFHSA-N 0 0 406.551 5.651 10 10 HKCERN COc1ccc2c(c1)S[C@@H](c1ccccc1OC)CCN2Cc1cccc(C)n1 ZINC000012512082 558423974 /nfs/dbraw/zinc/42/39/74/558423974.db2.gz VDYABOXWBUYSPD-HSZRJFAPSA-N 0 0 406.551 5.651 10 10 HKCERN COc1ccc2c(c1)S[C@H](c1ccccc1C(F)(F)F)CCN2Cc1ncc[nH]1 ZINC000014986656 558692845 /nfs/dbraw/zinc/69/28/45/558692845.db2.gz FWLUSUZJWSRMTF-SFHVURJKSA-N 0 0 419.472 5.681 10 10 HKCERN COc1ccc2c(c1)S[C@@H](c1ccccc1C(F)(F)F)CCN2Cc1ncc[nH]1 ZINC000014986657 558692884 /nfs/dbraw/zinc/69/28/84/558692884.db2.gz FWLUSUZJWSRMTF-GOSISDBHSA-N 0 0 419.472 5.681 10 10 HKCERN Cc1ccnc(N[C@@H](c2ccccc2Br)c2ccc3cccnc3c2O)c1 ZINC000015015613 558701669 /nfs/dbraw/zinc/70/16/69/558701669.db2.gz AOCUEUORHJVVLF-NRFANRHFSA-N 0 0 420.310 5.608 10 10 HKCERN Cc1ccnc(N[C@H](c2ccccc2Br)c2ccc3cccnc3c2O)c1 ZINC000015015614 558701551 /nfs/dbraw/zinc/70/15/51/558701551.db2.gz AOCUEUORHJVVLF-OAQYLSRUSA-N 0 0 420.310 5.608 10 10 HKCERN CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2 ZINC000015122022 291284274 /nfs/dbraw/zinc/28/42/74/291284274.db2.gz XCYSQFHYFNWYFP-CEMXSPGASA-N 0 0 424.493 5.451 10 10 biogenic,in-vitro HKCERN COc1cc([C@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@H]32)cc(Br)c1OC ZINC000016448293 558791633 /nfs/dbraw/zinc/79/16/33/558791633.db2.gz OTACQGMJJDPBBO-VEVIJQCQSA-N 0 0 420.734 5.946 10 10 HKCERN Cc1c(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2)n1-c1ccc2c(c1)OCO2 ZINC000016531790 569058428 /nfs/dbraw/zinc/05/84/28/569058428.db2.gz UIVLEPUQWAPMEV-GOSISDBHSA-N 0 0 424.500 5.672 10 10 HKCERN Cc1c(C(=O)N[C@@H](C)c2ccccc2)cc(-c2ccccc2)n1-c1ccc2c(c1)OCO2 ZINC000016531791 569058439 /nfs/dbraw/zinc/05/84/39/569058439.db2.gz UIVLEPUQWAPMEV-SFHVURJKSA-N 0 0 424.500 5.672 10 10 HKCERN CCN1c2cc(NC(C)=O)c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2[C@@H](C)CC1(C)C ZINC000017824604 558828122 /nfs/dbraw/zinc/82/81/22/558828122.db2.gz NNFPJXDINMZRRM-OWSVEQCWSA-N 0 0 409.490 6.081 10 10 HKCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2 ZINC000020033509 341977381 /nfs/dbraw/zinc/97/73/81/341977381.db2.gz VHSVKVWHYFBIFJ-RXSFTSLZSA-N 0 0 412.283 5.207 10 10 HKCERN Cc1ccc(N[C@@H](c2ccc(Br)cc2)c2ccc3cccnc3c2O)cc1 ZINC000020367859 558358725 /nfs/dbraw/zinc/35/87/25/558358725.db2.gz UINJFYOUAMRJFI-NRFANRHFSA-N 0 0 419.322 6.213 10 10 HKCERN Cc1ccc(N[C@H](c2ccc(Br)cc2)c2ccc3cccnc3c2O)cc1 ZINC000020367861 558358800 /nfs/dbraw/zinc/35/88/00/558358800.db2.gz UINJFYOUAMRJFI-OAQYLSRUSA-N 0 0 419.322 6.213 10 10 HKCERN O=C1c2ccccc2C(=O)c2c1ccc1c(N3CCCC3)cc(-c3ccccc3)nc12 ZINC000020530304 558383988 /nfs/dbraw/zinc/38/39/88/558383988.db2.gz AAKKEOZIKZDVDJ-UHFFFAOYSA-N 0 0 404.469 5.277 10 10 HKCERN O=C1c2ccccc2C(=O)c2c1ccc1c(N3CCCCC3)cc(-c3ccccc3)nc12 ZINC000020530306 558383918 /nfs/dbraw/zinc/38/39/18/558383918.db2.gz AGLKDJRSKOWFNV-UHFFFAOYSA-N 0 0 418.496 5.668 10 10 HKCERN CC(=C\c1ccccc1)/C=C1/SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000026779823 569056644 /nfs/dbraw/zinc/05/66/44/569056644.db2.gz TWSAWMFWGIVGAX-GRALHKOYSA-N 0 0 406.359 6.346 10 10 HKCERN COc1cc([C@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000032189187 522963312 /nfs/dbraw/zinc/96/33/12/522963312.db2.gz OTACQGMJJDPBBO-ZJNRKIDTSA-N 0 0 420.734 5.946 10 10 HKCERN CCc1ccc(C(=O)C[C@@H](c2ccccc2)C2(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000048564640 558846173 /nfs/dbraw/zinc/84/61/73/558846173.db2.gz BVYJCORMXIEWHF-QFIPXVFZSA-N 0 0 416.904 5.662 10 10 HKCERN CCc1ccc(C(=O)C[C@H](c2ccccc2)C2(Cl)C(=O)c3ccccc3C2=O)cc1 ZINC000048564644 558846156 /nfs/dbraw/zinc/84/61/56/558846156.db2.gz BVYJCORMXIEWHF-JOCHJYFZSA-N 0 0 416.904 5.662 10 10 HKCERN CCc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc(N(C)C)cc2)cc1 ZINC000058981895 558931341 /nfs/dbraw/zinc/93/13/41/558931341.db2.gz GFSLNIFAPYXVJV-UHFFFAOYSA-N 0 0 403.595 5.714 10 10 HKCERN COc1cc([C@H]2Nc3c(F)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000059267057 558933079 /nfs/dbraw/zinc/93/30/79/558933079.db2.gz OSSFWALRIZNRFB-FHSNZYRGSA-N 0 0 404.279 5.432 10 10 HKCERN COc1cc([C@H]2Nc3c(Cl)cccc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000059267058 558933191 /nfs/dbraw/zinc/93/31/91/558933191.db2.gz OTACQGMJJDPBBO-FHSNZYRGSA-N 0 0 420.734 5.946 10 10 HKCERN CCOc1ccc(/C=C2\N=C(c3ccccc3OC)N(c3ccc(F)cc3)C2=O)cc1 ZINC000100318357 520850711 /nfs/dbraw/zinc/85/07/11/520850711.db2.gz CTOFYEJSXHHBNV-JWGURIENSA-N 0 0 416.452 5.068 10 10 HKCERN CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)/C1=C/c1ccc(Cl)cc1Cl ZINC000101673785 559147652 /nfs/dbraw/zinc/14/76/52/559147652.db2.gz LODLXTYOMVDPFL-GZTJUZNOSA-N 0 0 408.325 5.389 10 10 HKCERN CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2 ZINC000146468002 341977380 /nfs/dbraw/zinc/97/73/80/341977380.db2.gz VHSVKVWHYFBIFJ-LKBUQDJMSA-N 0 0 412.283 5.207 10 10 HKCERN CCN1c2cc(NC(C)=O)c(/N=N\c3ccc([N+](=O)[O-])cc3)cc2[C@@H](C)CC1(C)C ZINC000215685690 568461447 /nfs/dbraw/zinc/46/14/47/568461447.db2.gz NNFPJXDINMZRRM-MEAZOCMSSA-N 0 0 409.490 6.081 10 10 HKCERN