smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Cl)cc(-c2nc3cnccn3c2NCc2cccs2)cc1Cl ZINC000012113834 204372975 /nfs/dbraw/zinc/37/29/75/204372975.db2.gz LNIFWCPYVANSHV-UHFFFAOYSA-N 0 2 391.283 5.082 40 0 GKABLN Cc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccccc3C)c2)cc1C ZINC000001437766 206382092 /nfs/dbraw/zinc/38/20/92/206382092.db2.gz VENPYDWVNMXIHG-UHFFFAOYSA-N 0 2 390.508 5.640 40 0 GKABLN O=c1[nH]c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 ZINC000016777225 207079387 /nfs/dbraw/zinc/07/93/87/207079387.db2.gz CQSNNOHMSRAZKN-UHFFFAOYSA-N 0 2 398.702 5.497 40 0 GKABLN Clc1ccc(C[N@@H+]2CCCC[C@@H]2c2ccnc([N-]c3nccs3)n2)cc1 ZINC000072377612 208007656 /nfs/dbraw/zinc/00/76/56/208007656.db2.gz REQPZJCIRAWBAE-QGZVFWFLSA-N 0 2 385.924 5.057 40 0 GKABLN Clc1ccc(C[N@H+]2CCCC[C@@H]2c2ccnc([N-]c3nccs3)n2)cc1 ZINC000072377612 208007665 /nfs/dbraw/zinc/00/76/65/208007665.db2.gz REQPZJCIRAWBAE-QGZVFWFLSA-N 0 2 385.924 5.057 40 0 GKABLN CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O ZINC000013485410 560217487 /nfs/dbraw/zinc/21/74/87/560217487.db2.gz GLDVIKFETPAZNV-UHFFFAOYSA-N 0 2 390.479 5.889 40 0 biogenic,in-vitro GKABLN COc1ccc(CSC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000006411216 570479390 /nfs/dbraw/zinc/47/93/90/570479390.db2.gz NTJWJWOXYXLLIZ-UHFFFAOYSA-N 0 2 392.760 6.286 40 0 GKABLN COc1ccc(CSC(=S)Nc2cc(C)c(C)cc2Br)cc1 ZINC000006484353 570481629 /nfs/dbraw/zinc/48/16/29/570481629.db2.gz GCCFXDGBFJIPDW-UHFFFAOYSA-N 0 2 396.375 5.705 40 0 GKABLN FC(F)(F)c1cccc(NC(=S)SCc2ccc(Cl)c(Cl)c2)c1 ZINC000006511564 570482166 /nfs/dbraw/zinc/48/21/66/570482166.db2.gz IWLMSMPRQPDMOC-UHFFFAOYSA-N 0 2 396.286 6.642 40 0 GKABLN O=c1cc(CSc2nc3ccccc3s2)[nH]n1-c1nc2ccccc2s1 ZINC000008559623 570770821 /nfs/dbraw/zinc/77/08/21/570770821.db2.gz PBFKRXKSDHWHFM-UHFFFAOYSA-N 0 2 396.522 5.090 40 0 GKABLN CCc1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1 ZINC000234155613 570956830 /nfs/dbraw/zinc/95/68/30/570956830.db2.gz LQHHRGWLZFILJY-UHFFFAOYSA-N 0 2 385.099 5.092 40 0 GKABLN CCc1ccccc1NCc1cc(Br)c(O)c(Br)c1 ZINC000234151995 570972073 /nfs/dbraw/zinc/97/20/73/570972073.db2.gz YCEREKDNVUXIAV-UHFFFAOYSA-N 0 2 385.099 5.092 40 0 GKABLN CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O ZINC000015120527 291144569 /nfs/dbraw/zinc/14/45/69/291144569.db2.gz ZBHUUXLHDOUMKM-REZTVBANSA-N 0 2 390.479 6.106 40 0 biogenic,in-vitro GKABLN CC(C)(C)c1cc(Cl)c(O)c(Cc2cc(C(C)(C)C)cc(Cl)c2O)c1 ZINC000001667533 212254556 /nfs/dbraw/zinc/25/45/56/212254556.db2.gz UTLMNROXVKXUNY-UHFFFAOYSA-N 0 2 381.343 6.590 40 0 GKABLN CN(C)c1ccc(Sc2nc(-c3ccccc3)[nH]c(=O)c2C(F)(F)F)cc1 ZINC000008846735 204291200 /nfs/dbraw/zinc/29/12/00/204291200.db2.gz YDXGJFZHOWLHFD-UHFFFAOYSA-N 0 2 391.418 5.085 40 0 GKABLN Cc1ccc(NC(=S)Nc2ccccc2SCc2ccc(Cl)cc2)cc1 ZINC000225455412 206049147 /nfs/dbraw/zinc/04/91/47/206049147.db2.gz OQCJTARKVQDBPM-UHFFFAOYSA-N 0 2 398.984 6.750 40 0 GKABLN Cc1cccc(NC(=S)Oc2cccc(C(=O)Nc3ccccc3F)c2)c1C ZINC000001424911 206380334 /nfs/dbraw/zinc/38/03/34/206380334.db2.gz ZPOAEZGCCSHUOE-UHFFFAOYSA-N 0 2 394.471 5.471 40 0 GKABLN Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)[nH]c2=O)cc1 ZINC000016777194 207078725 /nfs/dbraw/zinc/07/87/25/207078725.db2.gz NUDCIRAZGRXUSQ-UHFFFAOYSA-N 0 2 378.284 5.152 40 0 GKABLN CCCCCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ncccc1C ZINC000096305760 222410207 /nfs/dbraw/zinc/41/02/07/222410207.db2.gz MOWZLZHGQDYBJU-UHFFFAOYSA-N 0 2 390.549 5.057 40 0 GKABLN C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2 ZINC000037538471 560079004 /nfs/dbraw/zinc/07/90/04/560079004.db2.gz FCMYLROGVKJIDN-ALCCZGGFSA-N 0 2 395.238 5.770 40 0 biogenic,in-vitro GKABLN CCCCCCc1cc(Cl)c(O)c(C(=O)c2cc(Cl)c(Cl)[nH]2)c1O ZINC000013310842 560214211 /nfs/dbraw/zinc/21/42/11/560214211.db2.gz VPAMZQVPJOAFJG-UHFFFAOYSA-N 0 2 390.694 5.740 40 0 in-vitro GKABLN CC(C)=CCc1cc(-c2coc3c(ccc(O)c3CC=C(C)C)c2=O)ccc1O ZINC000013485414 560217521 /nfs/dbraw/zinc/21/75/21/560217521.db2.gz YBJJPNXZVZRDIU-UHFFFAOYSA-N 0 2 390.479 5.889 40 0 biogenic,in-vitro GKABLN CCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000034828479 570210243 /nfs/dbraw/zinc/21/02/43/570210243.db2.gz WKLBZIXACAMIBQ-SILNSSARSA-N 0 2 392.455 5.152 40 0 GKABLN CSC(=S)Nc1ccc(Oc2ccc(NC(=S)SC)cc2)cc1 ZINC000004235697 570363769 /nfs/dbraw/zinc/36/37/69/570363769.db2.gz ALUTVLGBHZUOON-UHFFFAOYSA-N 0 2 380.585 5.599 40 0 GKABLN CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(Cl)c3)N21 ZINC000222667397 570419531 /nfs/dbraw/zinc/41/95/31/570419531.db2.gz HYGUTWOZFHLNII-HFBAOOFYSA-N 0 2 394.327 5.073 40 0 GKABLN CC(C)(C)c1ccc(C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)cc1 ZINC000223656644 570477135 /nfs/dbraw/zinc/47/71/35/570477135.db2.gz DUORMOPAQXIMOH-UHFFFAOYSA-N 0 2 399.537 5.077 40 0 GKABLN Cc1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1C ZINC000225644782 570792648 /nfs/dbraw/zinc/79/26/48/570792648.db2.gz HPDQMOGOVQDLQT-UHFFFAOYSA-N 0 2 385.099 5.146 40 0 GKABLN Cc1cc(NC(=S)SCc2ccc3c(c2)OCO3)ccc1Br ZINC000006484553 204180368 /nfs/dbraw/zinc/18/03/68/204180368.db2.gz TYQYRRHVUWFHPE-UHFFFAOYSA-N 0 2 396.331 5.116 40 0 GKABLN COc1ccc(CSC(=S)Nc2ccc(C)c(Br)c2)cc1 ZINC000006488050 204180425 /nfs/dbraw/zinc/18/04/25/204180425.db2.gz ZZXDOUCTDQGASZ-UHFFFAOYSA-N 0 2 382.348 5.396 40 0 GKABLN S=C(Nc1ccccc1)Sc1nc(-c2ccccc2)c(-c2ccccc2)o1 ZINC000006757252 204200483 /nfs/dbraw/zinc/20/04/83/204200483.db2.gz RHGFEYNDIGBWBX-UHFFFAOYSA-N 0 2 388.517 6.498 40 0 GKABLN Clc1ccc(C[N@@H+]2CCCC[C@H]2c2ccnc([N-]c3nccs3)n2)cc1 ZINC000072377613 222243861 /nfs/dbraw/zinc/24/38/61/222243861.db2.gz REQPZJCIRAWBAE-KRWDZBQOSA-N 0 2 385.924 5.057 40 0 GKABLN Clc1ccc(C[N@H+]2CCCC[C@H]2c2ccnc([N-]c3nccs3)n2)cc1 ZINC000072377613 222243866 /nfs/dbraw/zinc/24/38/66/222243866.db2.gz REQPZJCIRAWBAE-KRWDZBQOSA-N 0 2 385.924 5.057 40 0 GKABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)oc1ccccc12 ZINC000225150847 570552087 /nfs/dbraw/zinc/55/20/87/570552087.db2.gz ICLACLILQVUQFX-UHFFFAOYSA-N 0 2 387.844 5.049 40 0 GKABLN Cc1cccc(NCc2cc(Br)c(O)c(Br)c2)c1C ZINC000225640713 570792441 /nfs/dbraw/zinc/79/24/41/570792441.db2.gz YQFXUYJTZILYDP-UHFFFAOYSA-N 0 2 385.099 5.146 40 0 GKABLN Cc1cc2nc(-c3cc(Br)c(O)c(Br)c3)oc2cc1C ZINC000226291201 212114388 /nfs/dbraw/zinc/11/43/88/212114388.db2.gz ONSPZLXLVMTWER-UHFFFAOYSA-N 0 2 397.066 5.342 40 0 GKABLN Oc1c(Br)cc(-c2nc3ccccc3s2)cc1Br ZINC000006943030 212070597 /nfs/dbraw/zinc/07/05/97/212070597.db2.gz QWTSWFYVSOHOFM-UHFFFAOYSA-N 0 2 385.080 5.194 40 0 GKABLN CSC(=S)Nc1ccc(/C=C/C2=CC[C@@H](NC(=S)SC)C=C2)cc1 ZINC000004235695 204032959 /nfs/dbraw/zinc/03/29/59/204032959.db2.gz HQWYEFWOWWPYJO-CWDCEQMOSA-N 0 2 392.640 5.252 40 0 GKABLN CC(C)(C)[C@@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1 ZINC000253537565 209044324 /nfs/dbraw/zinc/04/43/24/209044324.db2.gz POZRNKOKPSXTQY-CQSZACIVSA-N 0 2 384.570 5.732 40 0 GKABLN O=C1S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CC1CCCCC1 ZINC000409132768 534822460 /nfs/dbraw/zinc/82/24/60/534822460.db2.gz REZABEZSBXKCRA-RIYZIHGNSA-N 0 2 386.300 5.316 40 0 GKABLN CSC(=S)Nc1ccc(/C=C/C2=CC[C@H](NC(=S)SC)C=C2)cc1 ZINC000004235694 570363891 /nfs/dbraw/zinc/36/38/91/570363891.db2.gz HQWYEFWOWWPYJO-QDLOVBKTSA-N 0 2 392.640 5.252 40 0 GKABLN CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(Cl)c3)N21 ZINC000222667267 570419497 /nfs/dbraw/zinc/41/94/97/570419497.db2.gz HYGUTWOZFHLNII-XFBWCDHKSA-N 0 2 394.327 5.073 40 0 GKABLN CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(Cl)c3)N21 ZINC000222667464 570419572 /nfs/dbraw/zinc/41/95/72/570419572.db2.gz HYGUTWOZFHLNII-IUIKQTSFSA-N 0 2 394.327 5.073 40 0 GKABLN Cc1ccc(C)c(NCc2cc(Br)c(O)c(Br)c2)c1 ZINC000235866316 570976457 /nfs/dbraw/zinc/97/64/57/570976457.db2.gz ZGBIHRVZMGPSSH-UHFFFAOYSA-N 0 2 385.099 5.146 40 0 GKABLN O=C([O-])CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1 ZINC000095748848 571094576 /nfs/dbraw/zinc/09/45/76/571094576.db2.gz IHSMTAHISORELK-UHFFFAOYSA-N 0 2 396.490 5.131 40 0 GKABLN Cc1ccc2oc(-c3cc(Br)c(O)c(Br)c3)nc2c1 ZINC000226291191 209186960 /nfs/dbraw/zinc/18/69/60/209186960.db2.gz NVNDHBJNCNMATC-UHFFFAOYSA-N 0 2 383.039 5.034 40 0 GKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000106691478 534823748 /nfs/dbraw/zinc/82/37/48/534823748.db2.gz USKZJPUHCUIQIB-AUWJEWJLSA-N 0 2 398.242 5.075 40 0 GKABLN CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Cl)c(O)c(Cl)c3)N21 ZINC000222667344 570419714 /nfs/dbraw/zinc/41/97/14/570419714.db2.gz HYGUTWOZFHLNII-KNXALSJPSA-N 0 2 394.327 5.073 40 0 GKABLN O=S(=O)(Nc1nc2ccccc2s1)c1cc(Cl)c(Cl)cc1Cl ZINC000013947970 570902775 /nfs/dbraw/zinc/90/27/75/570902775.db2.gz FPIPGIKCYMWJRZ-UHFFFAOYSA-N 0 2 393.704 5.057 40 0 GKABLN Cc1ccc(NC(=O)c2ccc(OC(=S)Nc3ccccc3F)cc2)cc1C ZINC000001438862 209327601 /nfs/dbraw/zinc/32/76/01/209327601.db2.gz BGHODJPCRODKSY-UHFFFAOYSA-N 0 2 394.471 5.471 40 0 GKABLN CSC(=S)Nc1ccc(Cc2ccc(NC(=S)SC)cc2)cc1 ZINC000004235699 220695032 /nfs/dbraw/zinc/69/50/32/220695032.db2.gz DNDHEJNVEBDGAE-UHFFFAOYSA-N 0 2 378.613 5.397 40 0 GKABLN O=C(C=C(O)c1ccc2ccccc2c1)CCC(=O)Nc1ccc(Cl)cc1 ZINC000102915829 570293165 /nfs/dbraw/zinc/29/31/65/570293165.db2.gz VDZPHURUSRSFFY-UHFFFAOYSA-N 0 2 379.843 5.054 40 0 GKABLN S=C(Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000005338525 570434666 /nfs/dbraw/zinc/43/46/66/570434666.db2.gz XFZVYNYRIJVJHZ-UHFFFAOYSA-N 0 2 388.521 5.423 40 0 GKABLN COc1ccc(CSC(=S)Nc2ccc(Br)c(C)c2)cc1 ZINC000006484551 570481574 /nfs/dbraw/zinc/48/15/74/570481574.db2.gz FSAPZGSXVPMJGB-UHFFFAOYSA-N 0 2 382.348 5.396 40 0 GKABLN Cc1cccc(CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)c1 ZINC000006478653 570743728 /nfs/dbraw/zinc/74/37/28/570743728.db2.gz GNPCYGMXRYAVNB-NVNXTCNLSA-N 0 2 394.279 5.244 40 0 GKABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 ZINC000408700109 231098142 /nfs/dbraw/zinc/09/81/42/231098142.db2.gz AXIFNSUZXAJYOS-UHFFFAOYSA-N 0 2 397.496 5.412 40 0 GKABLN CC(C)(C)[C@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1 ZINC000253537564 206149240 /nfs/dbraw/zinc/14/92/40/206149240.db2.gz POZRNKOKPSXTQY-AWEZNQCLSA-N 0 2 384.570 5.732 40 0 GKABLN O=C(c1ccccc1)[C@H](Cc1ccc(Cl)nc1)C(=O)c1ccc(Cl)cc1 ZINC000408731863 534745674 /nfs/dbraw/zinc/74/56/74/534745674.db2.gz NNOKJVVYIRKUKT-SFHVURJKSA-N 0 2 384.262 5.313 40 0 GKABLN O=C(c1ccccc1)[C@@H](Cc1ccc(Cl)nc1)C(=O)c1ccc(Cl)cc1 ZINC000408731862 534744659 /nfs/dbraw/zinc/74/46/59/534744659.db2.gz NNOKJVVYIRKUKT-GOSISDBHSA-N 0 2 384.262 5.313 40 0 GKABLN O=S(=O)(Nc1ccccc1SCc1ccc(Cl)cc1)c1cccs1 ZINC000223656975 570477104 /nfs/dbraw/zinc/47/71/04/570477104.db2.gz WCTSSEDGIXMHSA-UHFFFAOYSA-N 0 2 395.958 5.495 40 0 GKABLN FC(F)(F)c1cc(NC(=S)SCc2ccc(Cl)cc2)ccc1Cl ZINC000006512349 209653730 /nfs/dbraw/zinc/65/37/30/209653730.db2.gz AUIFWFKHHKPFCX-UHFFFAOYSA-N 0 2 396.286 6.642 40 0 GKABLN c1ccc2c(c1)-c1ccccc1C2c1nnc(C2c3ccccc3-c3ccccc32)o1 ZINC000005604654 204143700 /nfs/dbraw/zinc/14/37/00/204143700.db2.gz PBPDFUDGTBQUFX-UHFFFAOYSA-N 0 2 398.465 6.391 40 0 GKABLN Cc1ccc(NC(=S)SCC(=O)c2ccc(Br)cc2)cc1 ZINC000006400915 204176687 /nfs/dbraw/zinc/17/66/87/204176687.db2.gz WJYINFIZSPBTET-UHFFFAOYSA-N 0 2 380.332 5.070 40 0 GKABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccccc1F ZINC000106695108 534823509 /nfs/dbraw/zinc/82/35/09/534823509.db2.gz WVECKYFKZSGLJJ-AUWJEWJLSA-N 0 2 398.242 5.075 40 0 GKABLN Cc1nc(Nc2nc(-c3cccs3)cc(C(F)(F)F)n2)nc2ccccc12 ZINC000020798200 570280933 /nfs/dbraw/zinc/28/09/33/570280933.db2.gz LNPCHKNCUVOUOZ-UHFFFAOYSA-N 0 2 387.390 5.219 40 0 GKABLN COc1ccc2c(c1)Cc1sc(NC(=O)c3ccc(Cl)cc3Cl)nc1-2 ZINC000409052187 570708707 /nfs/dbraw/zinc/70/87/07/570708707.db2.gz GOFJQJVMVBLGEH-UHFFFAOYSA-N 0 2 391.279 5.282 40 0 GKABLN Cc1ccc(NCc2cc(Br)c(O)c(Br)c2)c(C)c1 ZINC000225640759 570953252 /nfs/dbraw/zinc/95/32/52/570953252.db2.gz AQWVKBQTUKZBMN-UHFFFAOYSA-N 0 2 385.099 5.146 40 0 GKABLN