smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)c3cc4ccccc4o3)cc2[nH]c1=S ZINC000018203662 846308748 /nfs/dbraw/zinc/30/87/48/846308748.db2.gz XPVFBZCGAVVONK-ZDUSSCGKSA-N 0 2 405.479 4.482 20 30 HIEDLN CC[C@H](C)/N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1 ZINC000021131895 846407047 /nfs/dbraw/zinc/40/70/47/846407047.db2.gz BAKGOZDQJFRVAV-MADCSZMMSA-N 0 2 408.738 4.362 20 30 HIEDLN CCC1=NN(Cc2ccccc2C)C(=O)[C@H]1CCNC(=O)Nc1cc(C#N)ccc1C ZINC000436519679 861833295 /nfs/dbraw/zinc/83/32/95/861833295.db2.gz RMMKRPVTQKLHAN-FQEVSTJZSA-N 0 2 417.513 4.111 20 30 HIEDLN COc1cc(C(=O)[C@H](C#N)c2nc3ccccc3o2)cc(OC)c1Br ZINC000041543257 848228445 /nfs/dbraw/zinc/22/84/45/848228445.db2.gz ZVAGBMSXBXBJCP-NSHDSACASA-N 0 2 401.216 4.098 20 30 HIEDLN N#Cc1cccnc1Oc1ccccc1NS(=O)(=O)c1ccc(F)cc1Cl ZINC000055591884 850066950 /nfs/dbraw/zinc/06/69/50/850066950.db2.gz KATYJFJSHWYEEV-UHFFFAOYSA-N 0 2 403.822 4.339 20 30 HIEDLN N#CC(C(=O)[C@H]1CCCN(CC(F)(F)F)C1)c1nc2cc(Cl)ccc2s1 ZINC000195652877 853739444 /nfs/dbraw/zinc/73/94/44/853739444.db2.gz YOPMXWNTNSPXFZ-CMPLNLGQSA-N 0 2 401.841 4.400 20 30 HIEDLN N#C[C@H](C(=O)[C@H]1CCCN(CC(F)(F)F)C1)c1nc2cc(Cl)ccc2s1 ZINC000195652877 853739450 /nfs/dbraw/zinc/73/94/50/853739450.db2.gz YOPMXWNTNSPXFZ-CMPLNLGQSA-N 0 2 401.841 4.400 20 30 HIEDLN N#Cc1cccc(S(=O)(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)c1 ZINC000409562450 855542347 /nfs/dbraw/zinc/54/23/47/855542347.db2.gz QSGFBTNOJADPLM-UHFFFAOYSA-N 0 2 423.441 4.425 20 30 HIEDLN N#Cc1cc(S(=O)(=O)Nc2nc3c(ccc(F)c3F)s2)ccc1C(F)(F)F ZINC000410324607 855929542 /nfs/dbraw/zinc/92/95/42/855929542.db2.gz JINAOHHVEPULQI-UHFFFAOYSA-N 0 2 419.356 4.266 20 30 HIEDLN N#Cc1cccc(-c2nnc(NS(=O)(=O)c3ccccc3-c3ccccc3)o2)c1 ZINC000430321193 858121126 /nfs/dbraw/zinc/12/11/26/858121126.db2.gz KYNZBZURCMWATN-UHFFFAOYSA-N 0 2 402.435 4.076 20 30 HIEDLN Cc1cc(C)cc(-c2nnc(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)s2)c1 ZINC000431314046 858559459 /nfs/dbraw/zinc/55/94/59/858559459.db2.gz RYOQKGMEOHLMLV-UHFFFAOYSA-N 0 2 404.904 4.148 20 30 HIEDLN CC(C)Oc1ccc(C#N)cc1NS(=O)(=O)c1cc(F)ccc1Br ZINC000435132231 860655849 /nfs/dbraw/zinc/65/58/49/860655849.db2.gz WHVDHUNTTYZKBK-UHFFFAOYSA-N 0 2 413.268 4.048 20 30 HIEDLN Cc1oc(C#N)cc1C(=O)N=c1nc(-c2cccc(Oc3ccccc3)c2)[nH]s1 ZINC000435458212 860805328 /nfs/dbraw/zinc/80/53/28/860805328.db2.gz IGLKKWRCNYBCSI-UHFFFAOYSA-N 0 2 402.435 4.445 20 30 HIEDLN CCOC(=O)c1csc(C(C#N)C(=O)c2c(C)c(C)sc2Br)n1 ZINC000442521283 867497351 /nfs/dbraw/zinc/49/73/51/867497351.db2.gz LYHFLTXOSOBELW-SECBINFHSA-N 0 2 413.318 4.251 20 30 HIEDLN CCOC(=O)c1csc([C@H](C#N)C(=O)c2c(C)c(C)sc2Br)n1 ZINC000442521283 867497358 /nfs/dbraw/zinc/49/73/58/867497358.db2.gz LYHFLTXOSOBELW-SECBINFHSA-N 0 2 413.318 4.251 20 30 HIEDLN CC(=O)Nc1cccc(C(=O)[C@@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)c1C ZINC000443517065 868078042 /nfs/dbraw/zinc/07/80/42/868078042.db2.gz AJKIJYBWDXINNU-GOSISDBHSA-N 0 2 400.463 4.439 20 30 HIEDLN Cc1nc(NS(=O)(=O)c2ccc(C#N)cc2)sc1Cc1ccc(F)c(F)c1F ZINC000446944905 870854078 /nfs/dbraw/zinc/85/40/78/870854078.db2.gz XVYPMRKDTSGPBH-UHFFFAOYSA-N 0 2 423.441 4.132 20 30 HIEDLN C=CCn1cccc1C(=O)Nc1cc(S(=O)(=O)Nc2ccccc2)c(F)cc1C ZINC000447631292 871542369 /nfs/dbraw/zinc/54/23/69/871542369.db2.gz VNQWLAQBUZXHRD-UHFFFAOYSA-N 0 2 413.474 4.175 20 30 HIEDLN CCOc1ccc([C@@H]2CCCN2C(=O)Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)cc1 ZINC000447793314 871729466 /nfs/dbraw/zinc/72/94/66/871729466.db2.gz FIVKOYOPOMZSJU-FQEVSTJZSA-N 0 2 424.545 4.105 20 30 HIEDLN COc1cc(C#N)ccc1S(=O)(=O)Nc1cc(C)ccc1SCC(F)(F)F ZINC000463508582 876571235 /nfs/dbraw/zinc/57/12/35/876571235.db2.gz GRNSLEODPCBGPG-UHFFFAOYSA-N 0 2 416.446 4.331 20 30 HIEDLN COc1cc(C#N)ccc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCCCC1 ZINC000463668487 876791521 /nfs/dbraw/zinc/79/15/21/876791521.db2.gz JHGAOAYAZGTIAS-UHFFFAOYSA-N 0 2 405.907 4.011 20 30 HIEDLN COC(=O)c1cc(Br)cc(C(=O)C(C#N)c2ncc(C(C)(C)C)s2)c1 ZINC000464300156 877489406 /nfs/dbraw/zinc/48/94/06/877489406.db2.gz YMJLIRBMASCOFV-CYBMUJFWSA-N 0 2 421.316 4.480 20 30 HIEDLN N#CC(C(=O)c1ccn(-c2ccc(F)cc2F)n1)c1nc(-c2ccncc2)cs1 ZINC000464506551 877730038 /nfs/dbraw/zinc/73/00/38/877730038.db2.gz KNJIKMRSIJARIQ-CQSZACIVSA-N 0 2 407.405 4.159 20 30 HIEDLN Cc1cccc2nc([C@@H](C#N)C(=O)c3ccc(S(=O)(=O)c4ccccc4)s3)[nH]c21 ZINC000467427969 881219527 /nfs/dbraw/zinc/21/95/27/881219527.db2.gz NRQKZXHLZKCBLK-HNNXBMFYSA-N 0 2 421.503 4.256 20 30 HIEDLN N#Cc1ccc(S(=O)(=O)Nc2cc(Br)cc(Cl)c2O)c(Cl)c1 ZINC000504031209 912934136 /nfs/dbraw/zinc/93/41/36/912934136.db2.gz CKLDRTPEYOTPQB-UHFFFAOYSA-N 0 2 422.087 4.134 20 30 HIEDLN CC(C)c1cnc(-c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3C#N)cc2)o1 ZINC000471114171 885650744 /nfs/dbraw/zinc/65/07/44/885650744.db2.gz UEPKFSOXBYCLOQ-UHFFFAOYSA-N 0 2 412.427 4.046 20 30 HIEDLN Cc1nc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2C)sc1SCC#N ZINC000476932040 891876585 /nfs/dbraw/zinc/87/65/85/891876585.db2.gz YSAIVLYULXGGJI-UHFFFAOYSA-N 0 2 407.464 4.195 20 30 HIEDLN CCOc1ccc(NS(=O)(=O)c2cccc(Cl)c2C#N)c(C(F)(F)F)c1 ZINC000505287526 913946158 /nfs/dbraw/zinc/94/61/58/913946158.db2.gz MKLDPLOMPJLOAV-UHFFFAOYSA-N 0 2 404.797 4.430 20 30 HIEDLN Cc1cc(C(=O)C(C#N)c2nc3ccccc3n2C(F)F)nn1-c1cccc(C#N)c1 ZINC000505428932 914093824 /nfs/dbraw/zinc/09/38/24/914093824.db2.gz OUZHXYIUPQMUQA-MRXNPFEDSA-N 0 2 416.391 4.287 20 30 HIEDLN Cc1cc(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)nn1-c1cccc(C#N)c1 ZINC000505428932 914093836 /nfs/dbraw/zinc/09/38/36/914093836.db2.gz OUZHXYIUPQMUQA-MRXNPFEDSA-N 0 2 416.391 4.287 20 30 HIEDLN CCc1c(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)cnn1CCC(C)C ZINC000491593647 904666198 /nfs/dbraw/zinc/66/61/98/904666198.db2.gz HZMFHKXMIHRQHC-UHFFFAOYSA-N 0 2 414.453 4.183 20 30 HIEDLN COc1ccc(-c2csc(C(C#N)C(=O)c3ccc([N+](=O)[O-])cc3OC)n2)cc1 ZINC000495185781 906296946 /nfs/dbraw/zinc/29/69/46/906296946.db2.gz APSHUSSMKQEANS-INIZCTEOSA-N 0 2 409.423 4.226 20 30 HIEDLN COc1ccc(-c2csc([C@@H](C#N)C(=O)c3ccc([N+](=O)[O-])cc3OC)n2)cc1 ZINC000495185781 906296964 /nfs/dbraw/zinc/29/69/64/906296964.db2.gz APSHUSSMKQEANS-INIZCTEOSA-N 0 2 409.423 4.226 20 30 HIEDLN Cc1ccc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(CC#N)cc2)cc1 ZINC000495477520 906476505 /nfs/dbraw/zinc/47/65/05/906476505.db2.gz ROBGKEDNQGCZRD-UHFFFAOYSA-N 0 2 411.508 4.176 20 30 HIEDLN Cc1csc(C(C#N)C(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)n1 ZINC000499572904 908844317 /nfs/dbraw/zinc/84/43/17/908844317.db2.gz CPFYREJNIOMJCQ-SECBINFHSA-N 0 2 411.796 4.195 20 30 HIEDLN COc1ccc(-c2csc([C@@H](C#N)C(=O)c3cnn(C4CCOCC4)c3C)n2)cc1 ZINC000500459842 909871889 /nfs/dbraw/zinc/87/18/89/909871889.db2.gz DRCVWYSDMXDTNW-SFHVURJKSA-N 0 2 422.510 4.165 20 30 HIEDLN CCOCCOc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000502794976 911816434 /nfs/dbraw/zinc/81/64/34/911816434.db2.gz NFOIRWPAFFGFRR-UHFFFAOYSA-N 0 2 415.298 4.081 20 30 HIEDLN CCOc1ccc(NS(=O)(=O)c2ccc(C#N)cc2Cl)c(C(F)(F)F)c1 ZINC000502810101 911826325 /nfs/dbraw/zinc/82/63/25/911826325.db2.gz FNGDKURKNGPXCN-UHFFFAOYSA-N 0 2 404.797 4.430 20 30 HIEDLN N#Cc1ccc(S(=O)(=O)Nc2ccccc2NC(=O)C[C@H]2C=CCC2)c(Cl)c1 ZINC000502811211 911827859 /nfs/dbraw/zinc/82/78/59/911827859.db2.gz BRBJLFCJWRYULY-AWEZNQCLSA-N 0 2 415.902 4.307 20 30 HIEDLN Cc1c2cc(Cl)ccc2oc1S(=O)(=O)Nc1nnc(-c2cccc(C#N)c2)o1 ZINC000508210697 917028797 /nfs/dbraw/zinc/02/87/97/917028797.db2.gz WBLDFJIHMFFZAX-UHFFFAOYSA-N 0 2 414.830 4.117 20 30 HIEDLN COc1c(C)cc(C)cc1S(=O)(=O)Nc1ccccc1Oc1ncccc1C#N ZINC000509102665 917842255 /nfs/dbraw/zinc/84/22/55/917842255.db2.gz IIIXWSIOVKEGQZ-UHFFFAOYSA-N 0 2 409.467 4.172 20 30 HIEDLN CCOC(=O)c1csc(C(C#N)C(=O)c2cc3c(s2)-c2ccccc2OC3)n1 ZINC000516352582 923682511 /nfs/dbraw/zinc/68/25/11/923682511.db2.gz UDPNHLPOCKNMGD-ZDUSSCGKSA-N 0 2 410.476 4.431 20 30 HIEDLN Cc1c(S(=O)(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)c2ccccc2n1C ZINC000517187637 924043316 /nfs/dbraw/zinc/04/33/16/924043316.db2.gz SCWCEAHCJDCOLA-UHFFFAOYSA-N 0 2 422.535 4.207 20 30 HIEDLN CCOC(=O)c1[nH]c(C)c(C(=O)C(C#N)c2nc(-c3ccc(OC)cc3)cs2)c1C ZINC000517731774 926818173 /nfs/dbraw/zinc/81/81/73/926818173.db2.gz QLFDDFWCWDLQDD-MRXNPFEDSA-N 0 2 423.494 4.430 20 30 HIEDLN CCOC(=O)c1[nH]c(C)c(C(=O)[C@@H](C#N)c2nc(-c3ccc(OC)cc3)cs2)c1C ZINC000517731774 926818178 /nfs/dbraw/zinc/81/81/78/926818178.db2.gz QLFDDFWCWDLQDD-MRXNPFEDSA-N 0 2 423.494 4.430 20 30 HIEDLN C=CCc1ccc(OCC(=O)N=c2nc(-c3ccccc3Cl)[nH]s2)c(OC)c1 ZINC000518900783 927610937 /nfs/dbraw/zinc/61/09/37/927610937.db2.gz JRDFJLDJLHQSNU-UHFFFAOYSA-N 0 2 415.902 4.035 20 30 HIEDLN N#C[C@@H](C(=O)c1ccc(C(N)=O)nc1)c1nc(-c2ccc(Cl)cc2Cl)cs1 ZINC000519481225 927979045 /nfs/dbraw/zinc/97/90/45/927979045.db2.gz LVVCZCQKMYKCEQ-LBPRGKRZSA-N 0 2 417.277 4.101 20 30 HIEDLN N#CC(C(=O)c1ccc(-c2nc3ccccc3s2)o1)c1nnc2n1CCCCC2 ZINC000519899608 928134563 /nfs/dbraw/zinc/13/45/63/928134563.db2.gz XQMBJKCHZUILLD-ZDUSSCGKSA-N 0 2 403.467 4.364 20 30 HIEDLN N#C[C@@H](C(=O)c1ccc(-c2nc3ccccc3s2)o1)c1nnc2n1CCCCC2 ZINC000519899608 928134569 /nfs/dbraw/zinc/13/45/69/928134569.db2.gz XQMBJKCHZUILLD-ZDUSSCGKSA-N 0 2 403.467 4.364 20 30 HIEDLN N#Cc1ccc(S(=O)(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)c(F)c1 ZINC000525325484 930163831 /nfs/dbraw/zinc/16/38/31/930163831.db2.gz QQWVBLVIQUWHED-UHFFFAOYSA-N 0 2 417.365 4.006 20 30 HIEDLN C=C[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1 ZINC000534703994 932675360 /nfs/dbraw/zinc/67/53/60/932675360.db2.gz DFSBSFSHBTWXOO-HNNXBMFYSA-N 0 2 413.524 4.242 20 30 HIEDLN Cc1nc(NS(=O)(=O)c2ccc(C(F)(F)F)c(F)c2)sc1C(F)(F)F ZINC000562522851 945097700 /nfs/dbraw/zinc/09/77/00/945097700.db2.gz BKRACWYWPISNLM-UHFFFAOYSA-N 0 2 408.320 4.429 20 30 HIEDLN COCCOc1ccc(C#N)cc1NS(=O)(=O)c1csc2ccc(Cl)cc21 ZINC000543164541 939982639 /nfs/dbraw/zinc/98/26/39/939982639.db2.gz OVXZIQNZRKKDSQ-UHFFFAOYSA-N 0 2 422.915 4.252 20 30 HIEDLN N#Cc1cccnc1Oc1ccccc1NS(=O)(=O)c1ccccc1-c1ccno1 ZINC000543866030 940216518 /nfs/dbraw/zinc/21/65/18/940216518.db2.gz ZITUCSPIVTVZIN-UHFFFAOYSA-N 0 2 418.434 4.201 20 30 HIEDLN Cc1cc(C#N)cnc1C(=O)N=c1nc(-c2cccc(Oc3ccccc3)c2)[nH]s1 ZINC000559825413 944061144 /nfs/dbraw/zinc/06/11/44/944061144.db2.gz KFWWSAHBSXNEBQ-UHFFFAOYSA-N 0 2 413.462 4.247 20 30 HIEDLN Cc1cc(C#N)ccc1Oc1ccc(C(=O)Nc2cccc(-c3n[nH]c(=O)[nH]3)c2)cc1 ZINC000560713140 944306648 /nfs/dbraw/zinc/30/66/48/944306648.db2.gz QSQHEXPRKKSXMF-UHFFFAOYSA-N 0 2 411.421 4.402 20 30 HIEDLN C=CCOc1ccccc1C(=O)NCC[C@@H]1C(=O)N(Cc2ccccc2C)N=C1CC ZINC000571255009 947574843 /nfs/dbraw/zinc/57/48/43/947574843.db2.gz IEXXADZOYYOGQU-FQEVSTJZSA-N 0 2 419.525 4.104 20 30 HIEDLN O=C(CC1S/C(=N/Cc2ccc(F)cc2)NC1=O)Nc1cccc2ccccc21 ZINC000008295158 845509619 /nfs/dbraw/zinc/50/96/19/845509619.db2.gz ZTXZDUGZRPOGKJ-LJQANCHMSA-N 0 2 407.470 4.095 20 30 HIEDLN N#C[C@H](C(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)c1nc(-c2ccccc2)cs1 ZINC000051534364 849481550 /nfs/dbraw/zinc/48/15/50/849481550.db2.gz WCDPOPIDUHVJLE-GOSISDBHSA-N 0 2 415.434 4.394 20 30 HIEDLN CCOc1ccc(C(=O)[C@@H](C#N)c2nc3ccccc3n2C(F)F)cc1[N+](=O)[O-] ZINC000051655578 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HIEDLN N#Cc1ccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)cc3)s2)c(Cl)c1 ZINC000547270801 941049646 /nfs/dbraw/zinc/04/96/46/941049646.db2.gz MXDARSWHKLDVIN-UHFFFAOYSA-N 0 2 407.879 4.199 20 30 HIEDLN C=C(C)Cn1c(Cc2ccccc2C)nnc1N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000558978901 943782893 /nfs/dbraw/zinc/78/28/93/943782893.db2.gz XLWWTJVVQPTXFW-UHFFFAOYSA-N 0 2 420.542 4.100 20 30 HIEDLN N#Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)c3ncccc23)c(F)c1 ZINC000573387858 948174742 /nfs/dbraw/zinc/17/47/42/948174742.db2.gz UKYXDNQVCQYIJF-UHFFFAOYSA-N 0 2 410.474 4.037 20 30 HIEDLN O=C(CC1S/C(=N\CCc2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000021133432 846407114 /nfs/dbraw/zinc/40/71/14/846407114.db2.gz GEIPDUZZVRUICT-MRXNPFEDSA-N 0 2 422.337 4.152 20 30 HIEDLN COc1ccc(-c2nc(NC(=O)c3cc(C#N)c(SC)[nH]c3=O)sc2C)cc1 ZINC000027609328 847327630 /nfs/dbraw/zinc/32/76/30/847327630.db2.gz GCOIRIKAXQCYML-UHFFFAOYSA-N 0 2 412.496 4.074 20 30 HIEDLN C=C(C)CCc1noc(-c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2O)n1 ZINC000436686295 861894591 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