smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCO)ccc1O ZINC000015109779 522955295 /nfs/dbraw/zinc/95/52/95/522955295.db2.gz LLPDMKKPADMMQE-KRWDZBQOSA-N 0 1 387.363 2.111 40 30 GEEBMN Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/N ZINC000104278237 570300510 /nfs/dbraw/zinc/30/05/10/570300510.db2.gz BWJPYULRLZRXOR-BHFHOQOQSA-N 0 1 378.432 2.363 40 30 GEEBMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCOCCO)[C@H]1c1cccs1 ZINC000006445951 570669380 /nfs/dbraw/zinc/66/93/80/570669380.db2.gz URDDJZZAGKGDEP-INIZCTEOSA-N 0 1 391.420 2.474 40 30 GEEBMN C=CCNC(=O)CN1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(F)cc1)CN2C(=O)C1CC1 ZINC000019016052 570282140 /nfs/dbraw/zinc/28/21/40/570282140.db2.gz NAOZFCSIJPUPGG-VAMGGRTRSA-N 0 1 385.483 2.154 40 30 GEEBMN Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)NC2CCCCC2)n1 ZINC000014729876 570857005 /nfs/dbraw/zinc/85/70/05/570857005.db2.gz GHLQZGKCUIZDIG-UHFFFAOYSA-N 0 1 384.488 2.459 40 30 GEEBMN CN(C)c1nc(=NN=Cc2c(O)ccc3ccccc32)nc(N2CCOCC2)[nH]1 ZINC000004402270 522326806 /nfs/dbraw/zinc/32/68/06/522326806.db2.gz MYGNUIYRBJFSOG-FYJGNVAPSA-N 0 1 393.451 2.079 40 30 GEEBMN Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)[C@H]1O[C@H]1C3=O)=CC2=O ZINC000100249844 570421929 /nfs/dbraw/zinc/42/19/29/570421929.db2.gz AVBFKEHAFCGOKT-FCHUYYIVSA-N 0 1 390.347 2.324 40 30 GEEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1 ZINC000408742614 231110529 /nfs/dbraw/zinc/11/05/29/231110529.db2.gz WUWSOGKOYSUJQS-XKYMITNMSA-N 0 1 383.389 2.057 40 30 GEEBMN C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 ZINC000008299614 291113884 /nfs/dbraw/zinc/11/38/84/291113884.db2.gz JJMFDTCEBJBJFZ-SUMDDJOVSA-N 0 1 381.480 2.006 40 30 biogenic,in-vitro GEEBMN Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)cc1 ZINC000408763048 570667751 /nfs/dbraw/zinc/66/77/51/570667751.db2.gz NFVNYQPTSXCZBJ-SMLKNPDNSA-N 0 1 397.416 2.365 40 30 GEEBMN Cc1ccc(C(O)=C[C@H]2SC(=NNC3=NC(=O)SC3)NC2=O)c(C)c1 ZINC000015057032 570874100 /nfs/dbraw/zinc/87/41/00/570874100.db2.gz XZCXRFSHTOTHEY-GFCCVEGCSA-N 0 1 376.463 2.234 40 30 GEEBMN Cc1ccc(C(O)=CC2SC(=NNC3=NC(=O)SC3)NC2=O)c(C)c1 ZINC000015057032 570874101 /nfs/dbraw/zinc/87/41/01/570874101.db2.gz XZCXRFSHTOTHEY-GFCCVEGCSA-N 0 1 376.463 2.234 40 30 GEEBMN Cc1ccc(C(O)=C[C@@H]2SC(=NNC3=NC(=O)SC3)NC2=O)c(C)c1 ZINC000015057029 570874134 /nfs/dbraw/zinc/87/41/34/570874134.db2.gz XZCXRFSHTOTHEY-LBPRGKRZSA-N 0 1 376.463 2.234 40 30 GEEBMN Cc1ccc(C(O)=CC2SC(=NNC3=NC(=O)SC3)NC2=O)c(C)c1 ZINC000015057029 570874135 /nfs/dbraw/zinc/87/41/35/570874135.db2.gz XZCXRFSHTOTHEY-LBPRGKRZSA-N 0 1 376.463 2.234 40 30 GEEBMN C=CCNC(=O)c1ccc2c(c1)nc1n(c2=O)CCN(Cc2ccccc2)CC1 ZINC000072341158 570971958 /nfs/dbraw/zinc/97/19/58/570971958.db2.gz NPRFBTDYOCMBDL-UHFFFAOYSA-N 0 1 388.471 2.371 40 30 GEEBMN Cc1ccc(N2C(=O)C(=CNc3ccc4c(c3)OCO4)C(=O)NC2=S)cc1 ZINC000005794364 204151358 /nfs/dbraw/zinc/15/13/58/204151358.db2.gz HQKSBYUPUDRWOT-IEEVUCOHSA-N 0 1 381.413 2.490 40 30 GEEBMN Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N/N ZINC000104278245 570300464 /nfs/dbraw/zinc/30/04/64/570300464.db2.gz BWJPYULRLZRXOR-IVXBMDAGSA-N 0 1 378.432 2.363 40 30 GEEBMN O=C(c1ccc(F)cc1)C1C(=O)C(=O)N(CCOCCO)[C@@H]1c1cccs1 ZINC000006445942 570669495 /nfs/dbraw/zinc/66/94/95/570669495.db2.gz URDDJZZAGKGDEP-MRXNPFEDSA-N 0 1 391.420 2.474 40 30 GEEBMN O/N=C\c1cc(I)c(O)c(I)c1 ZINC000100468273 527589793 /nfs/dbraw/zinc/58/97/93/527589793.db2.gz HKHJNPNVZZAURN-KMKOMSMNSA-N 0 1 388.930 2.410 40 30 GEEBMN Cc1ccc(N2C(=O)C(=CNNc3ccc([N+](=O)[O-])cc3)C(=O)NC2=S)cc1 ZINC000408763040 570667616 /nfs/dbraw/zinc/66/76/16/570667616.db2.gz NFVNYQPTSXCZBJ-HNIBHBHRSA-N 0 1 397.416 2.365 40 30 GEEBMN CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)C(=C(O)c3cccs3)[C@]21C#N ZINC000035323557 519445281 /nfs/dbraw/zinc/44/52/81/519445281.db2.gz WGCCAMKQQJNVJK-DJIMGWMZSA-N 0 1 398.448 2.430 40 30 GEEBMN COc1cccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1O ZINC000073198492 570577058 /nfs/dbraw/zinc/57/70/58/570577058.db2.gz XNWDIZDSFYAREL-MOSHPQCFSA-N 0 1 383.456 2.232 40 30 GEEBMN O/N=C/c1cc(I)cc(I)c1O ZINC000101039700 209124526 /nfs/dbraw/zinc/12/45/26/209124526.db2.gz AWHTXWWYRMLYCM-XCVCLJGOSA-N 0 1 388.930 2.410 40 30 GEEBMN Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1O)C(=O)[C@@H]1O[C@@H]1C3=O)=CC2=O ZINC000001579585 206260622 /nfs/dbraw/zinc/26/06/22/206260622.db2.gz AVBFKEHAFCGOKT-YADHBBJMSA-N 0 1 390.347 2.324 40 30 GEEBMN COc1cc(CN=Nc2nn[nH]n2)ccc1Oc1ccc([N+](=O)[O-])cc1C#N ZINC000016214985 570917997 /nfs/dbraw/zinc/91/79/97/570917997.db2.gz YEVDJNMZAKYAPX-GIJQJNRQSA-N 0 1 380.324 2.226 40 30 GEEBMN COc1cccc(C=NOC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)c1 ZINC000299888621 533442419 /nfs/dbraw/zinc/44/24/19/533442419.db2.gz QSOFMSXQETVQGE-IBGZPJMESA-N 0 1 399.491 2.237 40 30 GEEBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408740712 534252870 /nfs/dbraw/zinc/25/28/70/534252870.db2.gz LVLIPSYGCXNRLX-PZUDMAOCSA-N 0 1 381.413 2.240 40 30 GEEBMN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2CCO)ccc1O ZINC000015109782 522919930 /nfs/dbraw/zinc/91/99/30/522919930.db2.gz LLPDMKKPADMMQE-QGZVFWFLSA-N 0 1 387.363 2.111 40 30 GEEBMN O/N=C/c1cc(I)c(O)c(I)c1 ZINC000017311153 527588852 /nfs/dbraw/zinc/58/88/52/527588852.db2.gz HKHJNPNVZZAURN-XCVCLJGOSA-N 0 1 388.930 2.410 40 30 GEEBMN Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\N ZINC000102952074 570293369 /nfs/dbraw/zinc/29/33/69/570293369.db2.gz BWJPYULRLZRXOR-AAMGNDOASA-N 0 1 378.432 2.363 40 30 GEEBMN Cc1cccc(C)c1NC(=O)C1C(=O)N(c2c(C)cccc2C)C(=O)/C1=N\N ZINC000102952072 570293593 /nfs/dbraw/zinc/29/35/93/570293593.db2.gz BWJPYULRLZRXOR-VYNQKWRLSA-N 0 1 378.432 2.363 40 30 GEEBMN CN(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C)cc1 ZINC000004892792 570644478 /nfs/dbraw/zinc/64/44/78/570644478.db2.gz UQHOKFJLPMBFDC-LDADJPATSA-N 0 1 391.453 2.357 40 30 GEEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1O ZINC000408741543 231110856 /nfs/dbraw/zinc/11/08/56/231110856.db2.gz QMBCSZFYVMVULJ-KBSHCFNASA-N 0 1 384.373 2.067 40 30 GEEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNNc1ccc([N+](=O)[O-])cc1 ZINC000408742615 231111128 /nfs/dbraw/zinc/11/11/28/231111128.db2.gz WUWSOGKOYSUJQS-YFEUJDIGSA-N 0 1 383.389 2.057 40 30 GEEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(N(C)C)c(Br)c2)C1=O ZINC000001065454 206248682 /nfs/dbraw/zinc/24/86/82/206248682.db2.gz FUNJESBLGUTDHN-DHZHZOJOSA-N 0 1 378.226 2.163 40 30 GEEBMN COc1cc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O ZINC000036254008 521985383 /nfs/dbraw/zinc/98/53/83/521985383.db2.gz CSHUNNAVMJJTFP-LICLKQGHSA-N 0 1 379.394 2.272 40 30 GEEBMN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCC#N ZINC000408992190 570690584 /nfs/dbraw/zinc/69/05/84/570690584.db2.gz SIFKBJJGYUIVLP-RVDMUPIBSA-N 0 1 393.424 2.429 40 30 GEEBMN COc1cccc(/C=N/OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)c1 ZINC000026892437 525771833 /nfs/dbraw/zinc/77/18/33/525771833.db2.gz QSOFMSXQETVQGE-CKMDTHJYSA-N 0 1 399.491 2.237 40 30 in-man GEEBMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408739909 526937443 /nfs/dbraw/zinc/93/74/43/526937443.db2.gz GILZUOBFZDECRX-YODDIOPGSA-N 0 1 380.429 2.411 40 30 GEEBMN O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1 ZINC000059502979 570659517 /nfs/dbraw/zinc/65/95/17/570659517.db2.gz HOTXNDBTSXJLCD-CPNJWEJPSA-N 0 1 382.428 2.426 40 30 GEEBMN Cc1noc(C)c1CN1C[C@@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104531 570710777 /nfs/dbraw/zinc/71/07/77/570710777.db2.gz PCBSEFXLIBQLMN-QFIPXVFZSA-N 0 1 394.475 2.414 40 30 GEEBMN CC(=O)Nc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408739866 526936778 /nfs/dbraw/zinc/93/67/78/526936778.db2.gz GILZUOBFZDECRX-MBTVCVBTSA-N 0 1 380.429 2.411 40 30 GEEBMN COC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408740710 534253052 /nfs/dbraw/zinc/25/30/52/534253052.db2.gz LVLIPSYGCXNRLX-BBJIBYMTSA-N 0 1 381.413 2.240 40 30 GEEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408741208 533963739 /nfs/dbraw/zinc/96/37/39/533963739.db2.gz OKXRWXWPYPUCOR-PZUDMAOCSA-N 0 1 381.413 2.240 40 30 GEEBMN C=CCN1C(=O)NC(=O)/C(=C\c2cc(Br)c(OC)c(OC)c2)C1=O ZINC000015008863 518838570 /nfs/dbraw/zinc/83/85/70/518838570.db2.gz YXDNRJLLACJARN-UXBLZVDNSA-N 0 1 395.209 2.114 40 30 GEEBMN COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000102683477 523908316 /nfs/dbraw/zinc/90/83/16/523908316.db2.gz DTBZKPPLQHXOLR-JYJNAYRXSA-N 0 1 381.480 2.482 40 30 GEEBMN N#Cc1ccc(CN2CCOC[C@]3(CC(=O)N(Cc4cncs4)C3)C2)cc1 ZINC000585103385 570710739 /nfs/dbraw/zinc/71/07/39/570710739.db2.gz DTJPLLGBKQMXRC-HXUWFJFHSA-N 0 1 382.489 2.266 40 30 GEEBMN COc1c(Br)cc(Br)cc1CN=Nc1nn[nH]n1 ZINC000006453515 531525077 /nfs/dbraw/zinc/52/50/77/531525077.db2.gz MPRNMSHCKHKVFA-UUILKARUSA-N 0 1 376.012 2.179 40 30 GEEBMN N#Cc1ccc(CN2CCOC[C@@]3(CC(=O)N(Cc4cncs4)C3)C2)cc1 ZINC000585103375 570711009 /nfs/dbraw/zinc/71/10/09/570711009.db2.gz DTJPLLGBKQMXRC-FQEVSTJZSA-N 0 1 382.489 2.266 40 30 GEEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)C1=O ZINC000113834780 526405822 /nfs/dbraw/zinc/40/58/22/526405822.db2.gz RUXAARGVWYLISJ-PTNGSMBKSA-N 0 1 380.356 2.381 40 30 GEEBMN C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000003838667 565086132 /nfs/dbraw/zinc/08/61/32/565086132.db2.gz YMLMDCKVUGSVTN-QFUCXCTJSA-N 0 1 395.507 2.212 40 30 biogenic,in-vitro GEEBMN CC(C)=NOC1(ON=C(C)C)N=C(N)[C@@]2(C#N)C(=C(O)c3cccs3)[C@]21C#N ZINC000035323559 519445506 /nfs/dbraw/zinc/44/55/06/519445506.db2.gz WGCCAMKQQJNVJK-USXIJHARSA-N 0 1 398.448 2.430 40 30 GEEBMN CC(C)Cn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306664 519487747 /nfs/dbraw/zinc/48/77/47/519487747.db2.gz JYCDPGMIFGZRIW-AWQFTUOYSA-N 0 1 388.859 2.189 40 30 GEEBMN CN(C)CC(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1 ZINC000019581798 524044218 /nfs/dbraw/zinc/04/42/18/524044218.db2.gz CVJVIMNXWMEHBR-UHFFFAOYSA-N 0 1 382.508 2.050 40 30 GEEBMN C#CCOc1c(Cl)cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc1OCC ZINC000408815974 527086967 /nfs/dbraw/zinc/08/69/67/527086967.db2.gz IIAMVPROZHKFRL-GIJQJNRQSA-N 0 1 378.841 2.182 40 30 GEEBMN Cc1noc(C)c1CN1C[C@]2(CC1=O)COCCN(Cc1ccc(C#N)cc1)C2 ZINC000585104530 570710696 /nfs/dbraw/zinc/71/06/96/570710696.db2.gz PCBSEFXLIBQLMN-JOCHJYFZSA-N 0 1 394.475 2.414 40 30 GEEBMN Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 ZINC000225872027 231036456 /nfs/dbraw/zinc/03/64/56/231036456.db2.gz ZMGIVUFIBXSGKU-UHFFFAOYSA-N 0 1 375.480 2.046 40 30 GEEBMN COc1cccc(C=NOC[C@H](O)CN2CCN(c3ccccc3OC)CC2)c1 ZINC000299888622 533442520 /nfs/dbraw/zinc/44/25/20/533442520.db2.gz QSOFMSXQETVQGE-LJQANCHMSA-N 0 1 399.491 2.237 40 30 GEEBMN CCNC(=S)N/N=C/c1cc(Cl)cc(I)c1O ZINC000409371741 528275617 /nfs/dbraw/zinc/27/56/17/528275617.db2.gz HBURHAXNZHVXCN-LHHJGKSTSA-N 0 1 383.642 2.468 40 30 GEEBMN C=CCN1C(=O)NC(=O)/C(=C\c2cc(Br)c(O)c(OCC)c2)C1=O ZINC000015008860 518839438 /nfs/dbraw/zinc/83/94/38/518839438.db2.gz PYELENKDPBPURB-UXBLZVDNSA-N 0 1 395.209 2.201 40 30 GEEBMN N=c1[nH]n(C(=O)c2ccncc2)c(N)c1N=Nc1ccccc1C(F)(F)F ZINC000006059630 570465197 /nfs/dbraw/zinc/46/51/97/570465197.db2.gz QQARZPCTBXKSOX-KFMVAZDKSA-N 0 1 375.314 2.483 40 30 GEEBMN Oc1c(I)cc(Br)cc1C=Nn1cnnc1 ZINC000263627512 532632233 /nfs/dbraw/zinc/63/22/33/532632233.db2.gz IXBSEBLHOXMATO-UHFFFAOYSA-N 0 1 392.982 2.233 40 30 GEEBMN C=CCOc1ccc(Br)cc1C=Nn1c(=O)c(C)n[nH]c1=S ZINC000408806608 526835476 /nfs/dbraw/zinc/83/54/76/526835476.db2.gz ALKDDDVAZUJJTC-LZYBPNLTSA-N 0 1 381.255 2.445 40 30 GEEBMN COC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408741205 533963618 /nfs/dbraw/zinc/96/36/18/533963618.db2.gz OKXRWXWPYPUCOR-BBJIBYMTSA-N 0 1 381.413 2.240 40 30 GEEBMN Cc1ccc(N2C(=O)C(=CNc3ccc4c(c3)OCO4)C(=O)NC2=S)cc1 ZINC000005794346 570456941 /nfs/dbraw/zinc/45/69/41/570456941.db2.gz HQKSBYUPUDRWOT-UMXKZIAQSA-N 0 1 381.413 2.490 40 30 GEEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1O ZINC000408741541 231110310 /nfs/dbraw/zinc/11/03/10/231110310.db2.gz QMBCSZFYVMVULJ-BEAUZRKQSA-N 0 1 384.373 2.067 40 30 GEEBMN COc1cccc(/C=N/OC[C@H](O)CN2CCN(c3ccccc3OC)CC2)c1 ZINC000026892442 525772833 /nfs/dbraw/zinc/77/28/33/525772833.db2.gz QSOFMSXQETVQGE-SYVPYPDPSA-N 0 1 399.491 2.237 40 30 in-man GEEBMN N#Cc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3CN2C(=O)C2CCCCC2)cc1 ZINC000015676174 221339215 /nfs/dbraw/zinc/33/92/15/221339215.db2.gz YQWXUOUDLYWQAX-FQEVSTJZSA-N 0 1 391.475 2.431 40 30 biogenic,in-vitro GEEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1O ZINC000409374563 527227427 /nfs/dbraw/zinc/22/74/27/527227427.db2.gz TWSXXWQRBFSFNA-OQLLNIDSSA-N 0 1 382.372 2.384 40 30 GEEBMN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC(N)=O ZINC000136128360 570495530 /nfs/dbraw/zinc/49/55/30/570495530.db2.gz CLJMANUBTKGACQ-BQLZAMSSSA-N 0 1 389.458 2.434 40 30 GEEBMN N#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(CCc2ccccc2)C1=O ZINC000002772914 570989021 /nfs/dbraw/zinc/98/90/21/570989021.db2.gz XTVYJELWAJJXPM-SAPNQHFASA-N 0 1 375.384 2.293 40 30 GEEBMN