smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O ZINC000040976792 183153820 /nfs/dbraw/zinc/15/38/20/183153820.db2.gz CLHXFMXKUDGILL-UHFFFAOYSA-N 0 0 315.372 4.538 1 10 DJCFRN CC(C)c1cc2c(c(O)c1O)C(=O)[C@@H]1CCCC(C)(C)[C@@H]1CC2 ZINC000013328434 571697266 /nfs/dbraw/zinc/69/72/66/571697266.db2.gz WIEOUDNBMYRSRD-UKRRQHHQSA-N 0 0 316.441 4.793 1 10 endogenous,in-man DJCFRN COc1ccc(-c2cc3c(c4c2ccn4C)[C@H]2CC[C@@H]3C2)cn1 ZINC000072138619 191047398 /nfs/dbraw/zinc/04/73/98/191047398.db2.gz YWMQPDWPVWONCI-OLZOCXBDSA-N 0 0 304.393 4.614 1 10 DJCFRN O=C(NN=c1c(=O)c2cccc3cccc1c23)c1ccc(O)cc1 ZINC000005163687 181212580 /nfs/dbraw/zinc/21/25/80/181212580.db2.gz PKZMVMBJLHLJTG-MRCUWXFGSA-N 0 0 316.316 4.535 1 10 DJCFRN CCOC(=O)c1c(C)[nH]c(/N=N/c2ccccc2Cl)c1C ZINC000018145763 182094442 /nfs/dbraw/zinc/09/44/42/182094442.db2.gz GIGAZDYKXRAYQI-VHEBQXMUSA-N 0 0 305.765 4.877 1 10 DJCFRN CC(=O)Nc1ncc(/N=N\c2cccc(C(F)(F)F)c2)s1 ZINC000012560106 181776780 /nfs/dbraw/zinc/77/67/80/181776780.db2.gz MRSNCTCXTJCFQN-HNENSFHCSA-N 0 0 314.292 4.536 1 10 DJCFRN O=C1NC(=S)C(=Cc2cc(Cl)cc(Cl)c2Cl)S1 ZINC000042921469 183318128 /nfs/dbraw/zinc/31/81/28/183318128.db2.gz LYEMMPWMYSZZDD-UQCOIBPSSA-N 0 0 324.641 4.772 1 10 DJCFRN Cc1cc(C)c2c(c1)C(=O)C(=O)c1c(-c3ccc(F)cc3)coc1-2 ZINC000045286497 183495201 /nfs/dbraw/zinc/49/52/01/183495201.db2.gz ISKLBTUGUSMATE-UHFFFAOYSA-N 0 0 320.319 4.749 1 10 DJCFRN CCCN(CCC)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1 ZINC000095564058 185380146 /nfs/dbraw/zinc/38/01/46/185380146.db2.gz KCWHXNLZBZFVRN-AATRIKPKSA-N 0 0 311.425 4.895 1 10 DJCFRN Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O ZINC000073258727 191297039 /nfs/dbraw/zinc/29/70/39/191297039.db2.gz OMHNVUCFPJJLKD-UHFFFAOYSA-N 0 0 321.376 4.634 1 10 DJCFRN CC(C)N1c2ccccc2C(N=Nc2ccc(Cl)nn2)C1=O ZINC000101563395 193822137 /nfs/dbraw/zinc/82/21/37/193822137.db2.gz NIRUMBOUYOLGSH-FMQUCBEESA-N 0 0 315.764 4.787 1 10 DJCFRN CCOc1ccc(N2C(C)=NC(=O)C2=NNc2ccccc2)cc1 ZINC000102372642 193878528 /nfs/dbraw/zinc/87/85/28/193878528.db2.gz ROFRXCLSWKEWTN-MRCUWXFGSA-N 0 0 322.368 4.700 1 10 DJCFRN CC(C)c1cc2c(c(O)c1O)C(=O)[C@@H]1CCCC(C)(C)[C@H]1CC2 ZINC000013328438 571697261 /nfs/dbraw/zinc/69/72/61/571697261.db2.gz WIEOUDNBMYRSRD-HIFRSBDPSA-N 0 0 316.441 4.793 1 10 endogenous,in-man DJCFRN CN(CCF)c1ccc(/C=C\c2nc3ccccc3s2)cc1 ZINC000082151639 192361684 /nfs/dbraw/zinc/36/16/84/192361684.db2.gz XYSMQCKPUBDDNV-FLIBITNWSA-N 0 0 312.413 4.872 1 10 DJCFRN C[C@H]1CC(C)(C)N2c3c(cccc31)C(N=NC(N)=S)C2=O ZINC000101755809 193839484 /nfs/dbraw/zinc/83/94/84/193839484.db2.gz LHIMHWGGFSPKNN-BZQGDAOHSA-N 0 0 302.403 4.537 1 10 DJCFRN COc1ccc2cc(/C=C/c3ccc(N(C)C)c(OC)c3)oc2c1 ZINC000040952039 183150831 /nfs/dbraw/zinc/15/08/31/183150831.db2.gz XUBJIZPIJGVYEF-VMPITWQZSA-N 0 0 323.392 4.686 1 10 DJCFRN O=C1c2ccccc2-c2nnc(-c3ccc4ccccc4c3)cc21 ZINC000013743549 518202553 /nfs/dbraw/zinc/20/25/53/518202553.db2.gz XPRGNEBEKZELTC-UHFFFAOYSA-N 0 0 308.340 4.508 1 10 DJCFRN COc1ccc(-c2cc3c(c4c2ccn4C)[C@@H]2CC[C@H]3C2)cn1 ZINC000072138618 191047735 /nfs/dbraw/zinc/04/77/35/191047735.db2.gz YWMQPDWPVWONCI-QWHCGFSZSA-N 0 0 304.393 4.614 1 10 DJCFRN CC(C)N1c2ccccc2C(N=Nc2ccc(Cl)nn2)C1=O ZINC000006050116 181308337 /nfs/dbraw/zinc/30/83/37/181308337.db2.gz NIRUMBOUYOLGSH-VXPUYCOJSA-N 0 0 315.764 4.787 1 10 DJCFRN Cc1nn(-c2ccccc2)c(N)c1/N=N/c1ccc(Cl)cc1 ZINC000006796148 181390252 /nfs/dbraw/zinc/39/02/52/181390252.db2.gz MXXIRNYHESNMPI-FMQUCBEESA-N 0 0 311.776 4.832 1 10 DJCFRN CC(C)[N@H+](C)Cc1cc(-c2nc3ccccc3s2)ccc1[O-] ZINC000019148444 182106114 /nfs/dbraw/zinc/10/61/14/182106114.db2.gz KFYKHSVELCCNII-UHFFFAOYSA-N 0 0 312.438 4.509 1 10 DJCFRN Cc1nn(-c2ccccc2)c(N)c1/N=N/c1cccc(C)c1C ZINC000096900741 185390450 /nfs/dbraw/zinc/39/04/50/185390450.db2.gz PJMWKABOWUBKAB-QZQOTICOSA-N 0 0 305.385 4.795 1 10 DJCFRN Cc1ccc2c(c1)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)N2C ZINC000004737596 181144605 /nfs/dbraw/zinc/14/46/05/181144605.db2.gz HUIPOOCZSULAKZ-ZCXUNETKSA-N 0 0 310.313 4.516 1 10 DJCFRN Cc1cccc(NC(=S)N=NC2C(=O)Nc3ccccc32)c1 ZINC000018122922 182093695 /nfs/dbraw/zinc/09/36/95/182093695.db2.gz HIEKGGIFSRYTJJ-VXPUYCOJSA-N 0 0 310.382 4.663 1 10 DJCFRN Cc1nn(-c2ccccc2)c(N)c1/N=N\c1cccc(C)c1C ZINC000096900740 185390438 /nfs/dbraw/zinc/39/04/38/185390438.db2.gz PJMWKABOWUBKAB-MRCUWXFGSA-N 0 0 305.385 4.795 1 10 DJCFRN c1ccc(N=NNc2ccc(-c3nc4ccccc4[nH]3)cc2)nc1 ZINC000005939796 181298476 /nfs/dbraw/zinc/29/84/76/181298476.db2.gz SOSOOSUKEWICIL-UHFFFAOYSA-N 0 0 314.352 4.736 1 10 DJCFRN CC(C)c1cc2c(c(O)c1O)C(=O)[C@H]1CCCC(C)(C)[C@@H]1CC2 ZINC000013328436 181844398 /nfs/dbraw/zinc/84/43/98/181844398.db2.gz WIEOUDNBMYRSRD-DZGCQCFKSA-N 0 0 316.441 4.793 1 10 endogenous,in-man DJCFRN Cc1ccc(NC(=S)N=NC2C(=O)Nc3ccccc32)cc1 ZINC000018285256 182101539 /nfs/dbraw/zinc/10/15/39/182101539.db2.gz RBMZNGCBFOXSBC-VXPUYCOJSA-N 0 0 310.382 4.663 1 10 DJCFRN CC(C)c1cc2c(c(O)c1O)C(=O)[C@H]1CCCC(C)(C)[C@H]1CC2 ZINC000013328440 181844381 /nfs/dbraw/zinc/84/43/81/181844381.db2.gz WIEOUDNBMYRSRD-ZFWWWQNUSA-N 0 0 316.441 4.793 1 10 endogenous,in-man DJCFRN CCCCNc1nc2c(c3ccccc31)C(=O)c1ccccc1-2 ZINC000066079464 184387582 /nfs/dbraw/zinc/38/75/82/184387582.db2.gz ZIHZVINYBHWPJY-UHFFFAOYSA-N 0 0 302.377 4.658 1 10 DJCFRN O=C(NN=c1c(=O)c2cccc3cccc1c23)c1cccc(O)c1 ZINC000005166877 181212664 /nfs/dbraw/zinc/21/26/64/181212664.db2.gz PVGVBMADBWZECV-MRCUWXFGSA-N 0 0 316.316 4.535 1 10 DJCFRN CN(C)c1ccc(/N=N\c2ccccc2Br)cc1 ZINC000018168915 182095757 /nfs/dbraw/zinc/09/57/57/182095757.db2.gz GRUMPROWLYTPSY-MSUUIHNZSA-N 0 0 304.191 4.931 1 10 DJCFRN COc1ccc2nc(/N=N\c3ccc(N(C)C)cc3)sc2c1 ZINC000095545365 185379504 /nfs/dbraw/zinc/37/95/04/185379504.db2.gz AVPFTROGVGTTEC-HNENSFHCSA-N 0 0 312.398 4.786 1 10 DJCFRN O=C1NC(=S)C(=Cc2ccc(-c3ccccc3)s2)S1 ZINC000095556496 185379755 /nfs/dbraw/zinc/37/97/55/185379755.db2.gz KKMBBTIZENIADR-WQLSENKSSA-N 0 0 303.433 4.540 1 10 DJCFRN CN(CCF)c1ccc(/C=C/c2nc3ccccc3s2)cc1 ZINC000082152663 192361697 /nfs/dbraw/zinc/36/16/97/192361697.db2.gz XYSMQCKPUBDDNV-DHZHZOJOSA-N 0 0 312.413 4.872 1 10 DJCFRN COc1ccc2oc(/C=C/c3ccc(N(C)C)c(OC)c3)cc2c1 ZINC000040424101 183065290 /nfs/dbraw/zinc/06/52/90/183065290.db2.gz QQQCTWMQWZDFOG-FNORWQNLSA-N 0 0 323.392 4.686 1 10 DJCFRN