smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H]1c2cc3c(c(O)c2CC[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@H]1O ZINC000004995655 552491595 /nfs/dbraw/zinc/49/15/95/552491595.db2.gz LIUWFJINGKUEER-CGMIXKCVSA-N 0 0 569.563 0.443 40 10 KCCBRN COC(=O)[C@H]1c2cc3c(c(O)c2CC[C@@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@@H](O)[C@@H](N(C)C)[C@H]1O ZINC000004995656 552491602 /nfs/dbraw/zinc/49/16/02/552491602.db2.gz LIUWFJINGKUEER-QAVMMKJUSA-N 0 0 569.563 0.443 40 10 KCCBRN Oc1cc(CN2CCOCCOCCOCCOCC2)c(O)cc1CN1CCOCCOCCOCCOCC1 ZINC000005844553 552510950 /nfs/dbraw/zinc/51/09/50/552510950.db2.gz SFQKUQBDBGPGDJ-UHFFFAOYSA-N 0 0 572.696 0.862 40 10 KCCBRN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000009926834 553316996 /nfs/dbraw/zinc/31/69/96/553316996.db2.gz MRFPZLSCUCQIIX-QHCPKHFHSA-N 0 0 529.619 0.882 40 10 KCCBRN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000009926835 553316914 /nfs/dbraw/zinc/31/69/14/553316914.db2.gz MRFPZLSCUCQIIX-HSZRJFAPSA-N 0 0 529.619 0.882 40 10 KCCBRN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000009926848 553316907 /nfs/dbraw/zinc/31/69/07/553316907.db2.gz IWAXKNSYAFHGQJ-JOCHJYFZSA-N 0 0 502.593 0.932 40 10 KCCBRN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000009926849 553316951 /nfs/dbraw/zinc/31/69/51/553316951.db2.gz IWAXKNSYAFHGQJ-QFIPXVFZSA-N 0 0 502.593 0.932 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@@H](C)O1 ZINC000027731198 553836121 /nfs/dbraw/zinc/83/61/21/553836121.db2.gz SXCIMUIAZXOVIR-NDAQAYMYSA-N 0 0 613.616 0.375 40 10 KCCBRN Oc1c(CN2CCOCC2)c(CN2CCOCC2)c(O)c(CN2CCOCC2)c1CN1CCOCC1 ZINC000031628765 553861599 /nfs/dbraw/zinc/86/15/99/553861599.db2.gz IGVCZVYEUKFKOZ-UHFFFAOYSA-N 0 0 506.644 0.427 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N2CCOCC2)[C@@H](O)[C@H](C)O1 ZINC000044145977 554301575 /nfs/dbraw/zinc/30/15/75/554301575.db2.gz SXCIMUIAZXOVIR-SAEJABOZSA-N 0 0 613.616 0.375 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N2CCOCC2)[C@H](O)[C@@H](C)O1 ZINC000044145980 554301424 /nfs/dbraw/zinc/30/14/24/554301424.db2.gz SXCIMUIAZXOVIR-KFGCNRBQSA-N 0 0 613.616 0.375 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H](N2CCOCC2)[C@H](O)[C@H](C)O1 ZINC000044145983 554301439 /nfs/dbraw/zinc/30/14/39/554301439.db2.gz SXCIMUIAZXOVIR-DUPCWEGSSA-N 0 0 613.616 0.375 40 10 KCCBRN COC(=O)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000070681168 553605231 /nfs/dbraw/zinc/60/52/31/553605231.db2.gz OVFPMQHQVREOIF-DSWXHOFNSA-N 0 0 591.591 0.469 40 10 KCCBRN COC(=O)[C@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000070681170 553605254 /nfs/dbraw/zinc/60/52/54/553605254.db2.gz OVFPMQHQVREOIF-CFWJHGPZSA-N 0 0 591.591 0.469 40 10 KCCBRN COC(=O)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000070681172 553605363 /nfs/dbraw/zinc/60/53/63/553605363.db2.gz OVFPMQHQVREOIF-VDGFSPMCSA-N 0 0 591.591 0.469 40 10 KCCBRN CCOC(=O)/C=c1\s/c(=C\c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1CC(=O)N1CCOCC1 ZINC000097981651 553996004 /nfs/dbraw/zinc/99/60/04/553996004.db2.gz VUBUDMPJULWXDS-DCUOGXPFSA-N 0 0 530.603 0.840 40 10 KCCBRN CC(=O)NCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1CNCC2=O ZINC000100034928 554187979 /nfs/dbraw/zinc/18/79/79/554187979.db2.gz JEYIHUGTBWLAHI-DLRULAHXSA-N 0 0 513.639 0.669 40 10 KCCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC ZINC000100165323 554236495 /nfs/dbraw/zinc/23/64/95/554236495.db2.gz MAXXEAGSLTYQGI-UHFFFAOYSA-N 0 0 568.589 0.948 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@H](C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000100504461 554407291 /nfs/dbraw/zinc/40/72/91/554407291.db2.gz KXAYNEKSZHDBGO-VPNWLMQASA-N 0 0 527.526 0.886 40 10 KCCBRN CCOC(=O)CN(/N=N/c1nonc1NCNc1nonc1/N=N/N(CC(=O)OCC)c1nonc1N)c1nonc1N ZINC000100929571 554526167 /nfs/dbraw/zinc/52/61/67/554526167.db2.gz PPEJNKGOJNPHPE-VDTYKYKFSA-N 0 0 606.481 0.001 40 10 KCCBRN CCN(CCO)C(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N(CC)CCO)C2=O)SC1=S ZINC000101002442 554552911 /nfs/dbraw/zinc/55/29/11/554552911.db2.gz IZAWLGSYTYZNAS-FOCLMDBBSA-N 0 0 548.734 0.380 40 10 KCCBRN O=C(CCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)NN3CCOCC3)C2=O)SC1=S)NN1CCOCC1 ZINC000101002477 554553066 /nfs/dbraw/zinc/55/30/66/554553066.db2.gz WNPRKEQMKKRCOB-ISLYRVAYSA-N 0 0 602.786 0.206 40 10 KCCBRN CN1CCN(NC(=O)CCCN2C(=O)/C(=C3\SC(=S)N(CCCC(=O)NN4CCN(C)CC4)C3=O)SC2=S)CC1 ZINC000101002479 554553088 /nfs/dbraw/zinc/55/30/88/554553088.db2.gz RMZWFQWXZHDUNY-FMQUCBEESA-N 0 0 628.872 0.036 40 10 KCCBRN CCOC(=O)/C=c1\s/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1CC(=O)N1CCOCC1 ZINC000102964406 555179879 /nfs/dbraw/zinc/17/98/79/555179879.db2.gz VUBUDMPJULWXDS-DDACHCBRSA-N 0 0 530.603 0.840 40 10 KCCBRN O=C1NC(=S)NC(=O)C1=CNNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccccc2)CC1 ZINC000103766600 555473381 /nfs/dbraw/zinc/47/33/81/555473381.db2.gz QBTUIWJLFSUCFB-UHFFFAOYSA-N 0 0 531.576 0.437 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000103940460 571370319 /nfs/dbraw/zinc/37/03/19/571370319.db2.gz AOJJSUZBOXZQNB-WHQJUILHSA-N 0 0 543.525 0.001 40 10 KCCBRN COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C ZINC000104014725 571371234 /nfs/dbraw/zinc/37/12/34/571371234.db2.gz WKBWYWJYOAONEI-KPGHFEOCSA-N 0 0 559.524 0.371 40 10 KCCBRN COC(=O)[C@@H](NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C ZINC000104014736 571371222 /nfs/dbraw/zinc/37/12/22/571371222.db2.gz WKBWYWJYOAONEI-ODFYZVFASA-N 0 0 559.524 0.371 40 10 KCCBRN COC(=O)[C@@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000104035293 571371438 /nfs/dbraw/zinc/37/14/38/571371438.db2.gz OVFPMQHQVREOIF-LQCAXRITSA-N 0 0 591.591 0.469 40 10 KCCBRN COC(=O)[C@@H](CCSC)NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000104035303 571371551 /nfs/dbraw/zinc/37/15/51/571371551.db2.gz OVFPMQHQVREOIF-YBKFTNJTSA-N 0 0 591.591 0.469 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000104135437 571374549 /nfs/dbraw/zinc/37/45/49/571374549.db2.gz BLBUCDKAANQBPH-BWXZRSJMSA-N 0 0 585.562 0.572 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000104135441 571374619 /nfs/dbraw/zinc/37/46/19/571374619.db2.gz BLBUCDKAANQBPH-ADXFCMBGSA-N 0 0 585.562 0.572 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000104135445 571374565 /nfs/dbraw/zinc/37/45/65/571374565.db2.gz BLBUCDKAANQBPH-OFLAVMTMSA-N 0 0 585.562 0.572 40 10 KCCBRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000104135446 571374607 /nfs/dbraw/zinc/37/46/07/571374607.db2.gz BLBUCDKAANQBPH-XLCNCFELSA-N 0 0 585.562 0.572 40 10 KCCBRN CCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000104135453 571374521 /nfs/dbraw/zinc/37/45/21/571374521.db2.gz JVIBQTPDGKKAIB-BMXKRLJZSA-N 0 0 599.589 0.962 40 10 KCCBRN CCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000104135455 571374617 /nfs/dbraw/zinc/37/46/17/571374617.db2.gz JVIBQTPDGKKAIB-WIDDVAAOSA-N 0 0 599.589 0.962 40 10 KCCBRN CCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000104135461 571374603 /nfs/dbraw/zinc/37/46/03/571374603.db2.gz JVIBQTPDGKKAIB-WPZUSYRZSA-N 0 0 599.589 0.962 40 10 KCCBRN O=C(CCN1C(=O)/C(=C2/SC(=S)N(CCC(=O)NCCCN3CCOCC3)C2=O)SC1=S)NCCCN1CCOCC1 ZINC000150406998 571479989 /nfs/dbraw/zinc/47/99/89/571479989.db2.gz POMJNCCXWWUCOV-QURGRASLSA-N 0 0 658.894 0.376 40 10 KCCBRN COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCCn3c(N4CCN(c5ccc(OC)cc5)CC4)nc4c3c(=O)[nH]c(=O)n4C)CC2)cc1 ZINC000157200111 571529668 /nfs/dbraw/zinc/52/96/68/571529668.db2.gz ZOKMJELQFVABMT-UHFFFAOYSA-N 0 0 752.837 0.921 40 10 KCCBRN COC(=O)[C@H](CCSC)NC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000217445650 571601587 /nfs/dbraw/zinc/60/15/87/571601587.db2.gz OVFPMQHQVREOIF-RMPREFAUSA-N 0 0 591.591 0.469 40 10 KCCBRN O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3Cc3ccccc3O)N1)[C@@H](O)[C@H]2O ZINC000225444978 571816147 /nfs/dbraw/zinc/81/61/47/571816147.db2.gz CTSNTCDBZUBFGG-GHNWYWNUSA-N 0 0 616.662 0.352 40 10 KCCBRN Cc1cc(N2CCOCC2)nc(SCC(=O)C2=S=C3N=C(N4CCOCC4)C=C(C)N3C2=O)n1 ZINC000409412984 1066203416 /nfs/dbraw/zinc/20/34/16/1066203416.db2.gz IXQYCVYUDDBNBI-UHFFFAOYSA-N 0 0 502.622 0.766 40 10 KCCBRN CC(=O)NCCNC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccc(N3CCOCC3)cc1CNCC2=O ZINC000958317607 1066282056 /nfs/dbraw/zinc/28/20/56/1066282056.db2.gz JEYIHUGTBWLAHI-VXKWHMMOSA-N 0 0 513.639 0.669 40 10 KCCBRN