smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1sccc1-c1nc[nH]n1 725245045 537895010 /nfs/dbraw/zinc/89/50/10/537895010.db2.gz DXDIAAJQBACSMX-UHFFFAOYSA-N 0 1 176.204 1.405 50 30 ADEAMN Cc1nn(CCC#N)c(C)c1O 83893133 537908333 /nfs/dbraw/zinc/90/83/33/537908333.db2.gz WGKJTPSLOBVBID-UHFFFAOYSA-N 0 1 165.196 1.119 50 30 ADEAMN N#Cc1c(O)[nH]c2ccccc12 100580414 537949358 /nfs/dbraw/zinc/94/93/58/537949358.db2.gz ZCIPJYDSOBAXDS-UHFFFAOYSA-N 0 1 158.160 1.745 50 30 in-vitro ADEAMN CC(C)[C@](C)(O)C#CCN1CCCC1 4997184 673950295 /nfs/dbraw/zinc/95/02/95/673950295.db2.gz FMJSSYOPMZYMKT-GFCCVEGCSA-N 0 1 195.306 1.493 50 30 ADEAMN CC(C)[C@@](C)(O)C#CCN1CCCC1 4997186 673950410 /nfs/dbraw/zinc/95/04/10/673950410.db2.gz FMJSSYOPMZYMKT-LBPRGKRZSA-N 0 1 195.306 1.493 50 30 ADEAMN C#C[C@H](CO)N[C@@H](C)c1ccccc1 55501573 673956821 /nfs/dbraw/zinc/95/68/21/673956821.db2.gz MRESQMGMIXCQGK-CMPLNLGQSA-N 0 1 189.258 1.331 50 30 ADEAMN C#C[C@@H](CO)N[C@H](C)c1ccccc1 55501577 673956875 /nfs/dbraw/zinc/95/68/75/673956875.db2.gz MRESQMGMIXCQGK-PWSUYJOCSA-N 0 1 189.258 1.331 50 30 ADEAMN C#C[C@H](CO)N[C@H](C)c1ccccc1 55501574 673957085 /nfs/dbraw/zinc/95/70/85/673957085.db2.gz MRESQMGMIXCQGK-ZYHUDNBSSA-N 0 1 189.258 1.331 50 30 ADEAMN C#C[C@@H](CO)N[C@@H](C)c1ccccc1 55501575 673957114 /nfs/dbraw/zinc/95/71/14/673957114.db2.gz MRESQMGMIXCQGK-JQWIXIFHSA-N 0 1 189.258 1.331 50 30 ADEAMN C=C[C@H](N)c1cscn1 87589550 673971429 /nfs/dbraw/zinc/97/14/29/673971429.db2.gz OGFDONNOAJXRFA-YFKPBYRVSA-N 0 1 140.211 1.329 50 30 ADEAMN C=C[C@@H](N)c1cscn1 87589551 673971491 /nfs/dbraw/zinc/97/14/91/673971491.db2.gz OGFDONNOAJXRFA-RXMQYKEDSA-N 0 1 140.211 1.329 50 30 ADEAMN Cc1ccccc1C(O)=CC=O 101839208 571767105 /nfs/dbraw/zinc/76/71/05/571767105.db2.gz UUTWGLQOLYWOAX-UHFFFAOYSA-N 0 1 162.188 1.767 50 30 ADEAMN N#Cc1cccc(O)c1C#N 34527606 572091456 /nfs/dbraw/zinc/09/14/56/572091456.db2.gz XDXPTWCKKOEWIN-UHFFFAOYSA-N 0 1 144.133 1.136 50 30 ADEAMN C#CC1CN(Cc2ccccc2)C1 307682517 572753490 /nfs/dbraw/zinc/75/34/90/572753490.db2.gz FIZRGTZASUUOFH-UHFFFAOYSA-N 0 1 171.243 1.752 50 30 ADEAMN CC(C)(C#N)c1cnc[nH]1 104626856 573090719 /nfs/dbraw/zinc/09/07/19/573090719.db2.gz ABQAPKYDDFHBEG-UHFFFAOYSA-N 0 1 135.170 1.211 50 30 ADEAMN COC(=O)[C@@H](C=O)c1cccc(F)c1 199072902 487014752 /nfs/dbraw/zinc/01/47/52/487014752.db2.gz OSRZZYORKPRUEQ-VIFPVBQESA-N 0 1 196.177 1.281 50 30 ADEAMN Cc1[nH]nc2c(C#N)cccc12 107118553 583164606 /nfs/dbraw/zinc/16/46/06/583164606.db2.gz DLIAUGIKYWWOQV-UHFFFAOYSA-N 0 1 157.176 1.743 50 30 ADEAMN CCC(O)(C#CCN1CCCC1)CC 68193 342925287 /nfs/dbraw/zinc/92/52/87/342925287.db2.gz UMTZZSAHTPUJIW-UHFFFAOYSA-N 0 1 195.306 1.637 50 30 ADEAMN Cc1cc(/C=N/O)c(O)c(/C=N/O)c1 246451 342932104 /nfs/dbraw/zinc/93/21/04/342932104.db2.gz AEOUQFXLZJMDMT-ZVSIBQGLSA-N 0 1 194.190 1.317 50 30 ADEAMN CC[C@@H](O)C#CCN1CCCCC1 268607 342932417 /nfs/dbraw/zinc/93/24/17/342932417.db2.gz VBHISEDEYNILJX-LLVKDONJSA-N 0 1 181.279 1.247 50 30 ADEAMN CC[C@H](O)C#CCN1CCCCC1 268606 342932442 /nfs/dbraw/zinc/93/24/42/342932442.db2.gz VBHISEDEYNILJX-NSHDSACASA-N 0 1 181.279 1.247 50 30 ADEAMN CCN(CC)CCC#N 1555287 342947025 /nfs/dbraw/zinc/94/70/25/342947025.db2.gz LFFKXGFSDGRFQA-UHFFFAOYSA-N 0 1 126.203 1.242 50 30 ADEAMN Cc1[nH]c(=O)[nH]c(=S)c1C#N 3888538 342986106 /nfs/dbraw/zinc/98/61/06/342986106.db2.gz XFXJWXSWIRRHQW-UHFFFAOYSA-N 0 1 167.193 1.025 50 30 in-vitro ADEAMN CN(C)/C=N/c1sccc1C#N 5477515 343003468 /nfs/dbraw/zinc/00/34/68/343003468.db2.gz DXBRYXDLSGSIMF-UXBLZVDNSA-N 0 1 179.248 1.841 50 30 ADEAMN CCC[C@H](O)C#CCN1CCCCC1 5469524 343003472 /nfs/dbraw/zinc/00/34/72/343003472.db2.gz XOPFRFKLELDPCW-LBPRGKRZSA-N 0 1 195.306 1.637 50 30 ADEAMN CCC[C@@H](O)C#CCN1CCCCC1 5469801 343003499 /nfs/dbraw/zinc/00/34/99/343003499.db2.gz XOPFRFKLELDPCW-GFCCVEGCSA-N 0 1 195.306 1.637 50 30 ADEAMN Cc1cc2[nH]ncc2cc1C#N 14985783 343040878 /nfs/dbraw/zinc/04/08/78/343040878.db2.gz SVYPSKBAEHNFHU-UHFFFAOYSA-N 0 1 157.176 1.743 50 30 in-vitro ADEAMN CC1CCN(CCC#N)CC1 15442122 343042140 /nfs/dbraw/zinc/04/21/40/343042140.db2.gz KTIJMGLLLNVUDN-UHFFFAOYSA-N 0 1 152.241 1.632 50 30 ADEAMN C[C@H]1C[C@H](C)CN(CCC#N)C1 19507531 343056691 /nfs/dbraw/zinc/05/66/91/343056691.db2.gz IQEZHJBCMSTCAW-UWVGGRQHSA-N 0 1 166.268 1.878 50 30 ADEAMN CN(C)/C=C/C=C1C(=O)CCCC1=O 49563538 343276187 /nfs/dbraw/zinc/27/61/87/343276187.db2.gz NTATWNGYBCNGDV-XBXARRHUSA-N 0 1 193.246 1.310 50 30 ADEAMN C=C(Cl)CN1CCCC1 96026969 343692970 /nfs/dbraw/zinc/69/29/70/343692970.db2.gz FLQGXCIKROQMRD-UHFFFAOYSA-N 0 1 145.633 1.835 50 30 ADEAMN CCC(O)=CC(C)=O 100228726 343713266 /nfs/dbraw/zinc/71/32/66/343713266.db2.gz VGWFDUZMKAWCNX-SNAWJCMRSA-N 0 1 114.144 1.427 50 30 ADEAMN C#CCN(C)Cc1ccc(OC)cc1 42211294 166017883 /nfs/dbraw/zinc/01/78/83/166017883.db2.gz RXBHBEQTQDMBRF-UHFFFAOYSA-N 0 1 189.258 1.760 50 30 ADEAMN C#CCN(CCO)Cc1ccccc1 59015853 166019447 /nfs/dbraw/zinc/01/94/47/166019447.db2.gz YYPOTADBPXCJBI-UHFFFAOYSA-N 0 1 189.258 1.114 50 30 ADEAMN C#CCN1CCC(C(F)(F)F)CC1 20247155 166020055 /nfs/dbraw/zinc/02/00/55/166020055.db2.gz ONRYAOYLQQJFFI-UHFFFAOYSA-N 0 1 191.196 1.894 50 30 ADEAMN C#CCNCc1ccc2ccccc2n1 20246156 166024669 /nfs/dbraw/zinc/02/46/69/166024669.db2.gz DFRITLDAMTVHCA-UHFFFAOYSA-N 0 1 196.253 1.958 50 30 in-vitro ADEAMN C#CCNCc1cccc(C)n1 51575986 166025202 /nfs/dbraw/zinc/02/52/02/166025202.db2.gz PKUYZIDVHHOXNL-UHFFFAOYSA-N 0 1 160.220 1.113 50 30 in-vitro ADEAMN C#CCSc1nc(CCC)n[nH]1 5854863 166032407 /nfs/dbraw/zinc/03/24/07/166032407.db2.gz PERRCTPFQHJTJG-UHFFFAOYSA-N 0 1 181.264 1.483 50 30 ADEAMN C#CCSc1n[nH]c(CCC)n1 5854863 166032410 /nfs/dbraw/zinc/03/24/10/166032410.db2.gz PERRCTPFQHJTJG-UHFFFAOYSA-N 0 1 181.264 1.483 50 30 ADEAMN C#C[C@@](C)(CC)NCC(=O)C(C)(C)C 34929097 166037495 /nfs/dbraw/zinc/03/74/95/166037495.db2.gz LMLIKYMSVRJDOZ-LBPRGKRZSA-N 0 1 195.306 1.993 50 30 ADEAMN C#C[C@](C)(CC)NCC(=O)C(C)(C)C 34929095 166039390 /nfs/dbraw/zinc/03/93/90/166039390.db2.gz LMLIKYMSVRJDOZ-GFCCVEGCSA-N 0 1 195.306 1.993 50 30 ADEAMN C#Cc1ccc2n[nH]c(C)c2c1 72187494 166042601 /nfs/dbraw/zinc/04/26/01/166042601.db2.gz UGPLMCAEQYQOEP-UHFFFAOYSA-N 0 1 156.188 1.853 50 30 in-vitro ADEAMN C(=Nc1nnc[nH]1)c1ccccc1 3178303 166045980 /nfs/dbraw/zinc/04/59/80/166045980.db2.gz RVXGGSBRFNEABA-UXBLZVDNSA-N 0 1 172.191 1.555 50 30 ADEAMN c1ccc(N=NCc2cccnc2)nc1 3953880 166046302 /nfs/dbraw/zinc/04/63/02/166046302.db2.gz ZMTRKIYGCKYPTF-NTEUORMPSA-N 0 1 198.229 1.923 50 30 in-vitro ADEAMN C(=NNc1ccccn1)c1ccccn1 4982592 166046993 /nfs/dbraw/zinc/04/69/93/166046993.db2.gz KYDLWVBNCQERCD-NTEUORMPSA-N 0 1 198.229 1.923 50 30 ADEAMN c1ccc(N=NCc2ccncc2)nc1 4982549 166047491 /nfs/dbraw/zinc/04/74/91/166047491.db2.gz FDWJJPXBTJDKLS-NTEUORMPSA-N 0 1 198.229 1.923 50 30 ADEAMN C/C(=N/O)c1cc(O)ccc1O 5370716 166053501 /nfs/dbraw/zinc/05/35/01/166053501.db2.gz QIXQBIKGARTNDN-UITAMQMPSA-N 0 1 167.164 1.296 50 30 ADEAMN C/C(=N\O)C(=O)c1ccccc1 12362657 166053935 /nfs/dbraw/zinc/05/39/35/166053935.db2.gz YPINLRNGSGGJJT-JXMROGBWSA-N 0 1 163.176 1.719 50 30 in-vitro ADEAMN C/C(=N\O)c1c(O)cccc1O 95495778 166054139 /nfs/dbraw/zinc/05/41/39/166054139.db2.gz SIQUZFBZMJKFMN-WEVVVXLNSA-N 0 1 167.164 1.296 50 30 ADEAMN C/C(=N/O)c1ccc([N+](=O)[O-])cc1 100056217 166054478 /nfs/dbraw/zinc/05/44/78/166054478.db2.gz GFNBZVFYQPTWRK-TWGQIWQCSA-N 0 1 180.163 1.793 50 30 ADEAMN C/C(=N/O)c1cccc([N+](=O)[O-])c1 17158430 166054616 /nfs/dbraw/zinc/05/46/16/166054616.db2.gz PDRKZXUNOXCETR-TWGQIWQCSA-N 0 1 180.163 1.793 50 30 ADEAMN C/C(=N\O)c1ccc([N+](=O)[O-])cc1 18203953 166054659 /nfs/dbraw/zinc/05/46/59/166054659.db2.gz GFNBZVFYQPTWRK-RMKNXTFCSA-N 0 1 180.163 1.793 50 30 ADEAMN C/C(=N\O)c1cccc([N+](=O)[O-])c1 100008350 166054741 /nfs/dbraw/zinc/05/47/41/166054741.db2.gz PDRKZXUNOXCETR-RMKNXTFCSA-N 0 1 180.163 1.793 50 30 ADEAMN C/C(=N\c1ccc(Cl)nn1)N(C)C 15022336 166055833 /nfs/dbraw/zinc/05/58/33/166055833.db2.gz NHXNBGBJOOYSEA-UXBLZVDNSA-N 0 1 198.657 1.742 50 30 ADEAMN C/C(=N\O)c1cn2ccccc2n1 253495780 166055977 /nfs/dbraw/zinc/05/59/77/166055977.db2.gz QVOGMVJSWAOLMI-YRNVUSSQSA-N 0 1 175.191 1.533 50 30 ADEAMN C[N+](=O)C1=C([O-])c2ccccc2C1 536456 166071345 /nfs/dbraw/zinc/07/13/45/166071345.db2.gz RNLIIFJCSRVMAO-LUAWRHEFSA-N 0 1 175.187 1.007 50 30 ADEAMN C/N=C/c1cccc(OC)c1 100856694 166071896 /nfs/dbraw/zinc/07/18/96/166071896.db2.gz GMYWIOGIHDHYMK-JXMROGBWSA-N 0 1 149.193 1.744 50 30 ADEAMN C=C(C)CN(C)CC(=O)N1CCCC1 58015366 166116408 /nfs/dbraw/zinc/11/64/08/166116408.db2.gz UFIIATCEXSVGGO-UHFFFAOYSA-N 0 1 196.294 1.117 50 30 ADEAMN C=C(C)Cn1[nH]c(C)cc1=O 5191913 166119951 /nfs/dbraw/zinc/11/99/51/166119951.db2.gz LCXGMEAOOVTXIC-UHFFFAOYSA-N 0 1 152.197 1.171 50 30 ADEAMN C=C(C)CN(CC)CC(=O)N1CCC1 65564800 166120675 /nfs/dbraw/zinc/12/06/75/166120675.db2.gz ZPGMGGHYVHJUFE-UHFFFAOYSA-N 0 1 196.294 1.117 50 30 ADEAMN C=C(C)CNCc1ccc(CO)o1 160313752 166123522 /nfs/dbraw/zinc/12/35/22/166123522.db2.gz SXRNLMWAYQYCNJ-UHFFFAOYSA-N 0 1 181.235 1.438 50 30 in-vitro ADEAMN C=C(C)[C@@](C)(O)C#CCN1CCCC1 68198 166128175 /nfs/dbraw/zinc/12/81/75/166128175.db2.gz IPZIBRHUXWCJSF-LBPRGKRZSA-N 0 1 193.290 1.413 50 30 ADEAMN C=C(C)[C@](C)(O)C#CCN1CCCC1 68197 166131945 /nfs/dbraw/zinc/13/19/45/166131945.db2.gz IPZIBRHUXWCJSF-GFCCVEGCSA-N 0 1 193.290 1.413 50 30 ADEAMN C=CCN1CCC(C(=O)OCC)CC1 48343974 166176647 /nfs/dbraw/zinc/17/66/47/166176647.db2.gz IMJPDGQCNWCLTA-UHFFFAOYSA-N 0 1 197.278 1.448 50 30 ADEAMN C=CCNCC(=C)Br 21953591 166188729 /nfs/dbraw/zinc/18/87/29/166188729.db2.gz KJFUXLJZGWITEH-UHFFFAOYSA-N 0 1 176.057 1.671 50 30 ADEAMN C=CCNCc1ccccn1 6855945 166189288 /nfs/dbraw/zinc/18/92/88/166189288.db2.gz QWYUXVMDZOWGNV-UHFFFAOYSA-N 0 1 148.209 1.357 50 30 in-vitro ADEAMN C=CCNCc1ccco1 6855948 166190710 /nfs/dbraw/zinc/19/07/10/166190710.db2.gz MTYBVTYEWJBZQI-UHFFFAOYSA-N 0 1 137.182 1.555 50 30 in-vitro ADEAMN C=CCNc1cc(C(=O)[O-])cc[nH+]1 19844506 166192703 /nfs/dbraw/zinc/19/27/03/166192703.db2.gz QDUOZGHUJOVULV-UHFFFAOYSA-N 0 1 178.191 1.378 50 30 in-vitro ADEAMN C=CCSc1n[nH]c(NC(C)=O)n1 21356919 166198267 /nfs/dbraw/zinc/19/82/67/166198267.db2.gz LNZYQJSAYZHPJN-UHFFFAOYSA-N 0 1 198.251 1.691 50 30 ADEAMN C=CCSc1ncc(OC)c(=O)[nH]1 3130135 166198306 /nfs/dbraw/zinc/19/83/06/166198306.db2.gz ONXZBQBFIUOJTD-UHFFFAOYSA-N 0 1 198.247 1.057 50 30 ADEAMN C=CCc1cc(C=O)ccc1O 5555626 166206379 /nfs/dbraw/zinc/20/63/79/166206379.db2.gz HDZJQLIQQWIJBW-UHFFFAOYSA-N 0 1 162.188 1.933 50 30 in-vitro ADEAMN C=CCn1c(CN)nc2ccccc21 19734164 166208199 /nfs/dbraw/zinc/20/81/99/166208199.db2.gz QNUCZUQNTWVZRU-UHFFFAOYSA-N 0 1 187.246 1.681 50 30 ADEAMN C=CCn1c(N)nc2ccccc21 233303 166208419 /nfs/dbraw/zinc/20/84/19/166208419.db2.gz IHSYLRPDGCJGNV-UHFFFAOYSA-N 0 1 173.219 1.805 50 30 ADEAMN CC(=O)/C(=N/O)c1ccccc1 100102472 166230705 /nfs/dbraw/zinc/23/07/05/166230705.db2.gz YQHWURFNAULYNW-KTKRTIGZSA-N 0 1 163.176 1.454 50 30 ADEAMN CC(=O)/C(=N\O)c1ccccc1 17289024 166231810 /nfs/dbraw/zinc/23/18/10/166231810.db2.gz YQHWURFNAULYNW-MDZDMXLPSA-N 0 1 163.176 1.454 50 30 ADEAMN CC(=O)C1=C(C)Nc2ncnn2[C@H]1C 170618855 166235705 /nfs/dbraw/zinc/23/57/05/166235705.db2.gz QWWCTDRTVYQDCX-LURJTMIESA-N 0 1 192.222 1.128 50 30 ADEAMN CC(=O)C1=C(C)Nc2ncnn2[C@@H]1C 170618854 166235711 /nfs/dbraw/zinc/23/57/11/166235711.db2.gz QWWCTDRTVYQDCX-ZCFIWIBFSA-N 0 1 192.222 1.128 50 30 ADEAMN CC(=O)C(CCC#N)=C(C)O 100501723 166235770 /nfs/dbraw/zinc/23/57/70/166235770.db2.gz IPCFNMNFKCSYJG-UHFFFAOYSA-N 0 1 153.181 1.084 50 30 ADEAMN CCCc1n[nH]c(SCC#N)n1 40050563 167105370 /nfs/dbraw/zinc/10/53/70/167105370.db2.gz BVOUNSKRJWEHSW-UHFFFAOYSA-N 0 1 182.252 1.373 50 30 ADEAMN CCCc1nc(SCC#N)n[nH]1 40050563 167105373 /nfs/dbraw/zinc/10/53/73/167105373.db2.gz BVOUNSKRJWEHSW-UHFFFAOYSA-N 0 1 182.252 1.373 50 30 ADEAMN CCCn1c(O)cc(C)c(C#N)c1=O 2482152 167119330 /nfs/dbraw/zinc/11/93/30/167119330.db2.gz HYCARMRJXWGSON-UHFFFAOYSA-N 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