smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(SC[C@H](O)CO)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000000624654 212165321 /nfs/dbraw/zinc/16/53/21/212165321.db2.gz WAINNGNICGKQRM-GFCCVEGCSA-N 0 0 376.438 -0.073 50 0 GBAARN Cn1c2nc(SC[C@@H](O)CO)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000000624656 206307917 /nfs/dbraw/zinc/30/79/17/206307917.db2.gz WAINNGNICGKQRM-LBPRGKRZSA-N 0 0 376.438 -0.073 50 0 GBAARN CCc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000625928 209251882 /nfs/dbraw/zinc/25/18/82/209251882.db2.gz ZQOJSMYSZOBLDN-GFCCVEGCSA-N 0 0 388.428 -0.278 50 0 GBAARN CCc1ccc(OC[C@@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000625934 203841843 /nfs/dbraw/zinc/84/18/43/203841843.db2.gz ZQOJSMYSZOBLDN-LBPRGKRZSA-N 0 0 388.428 -0.278 50 0 GBAARN Cn1c2nc(N(CCO)CCO)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000000627168 206309876 /nfs/dbraw/zinc/30/98/76/206309876.db2.gz IPUSVQGKHPBKQX-UHFFFAOYSA-N 0 0 393.831 -0.084 50 0 GBAARN COc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000000627238 203841750 /nfs/dbraw/zinc/84/17/50/203841750.db2.gz XMRQMWQPPUMREA-SECBINFHSA-N 0 0 376.373 -0.843 50 0 GBAARN COc1ccc(OC[C@@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000629432 212165384 /nfs/dbraw/zinc/16/53/84/212165384.db2.gz XTKRKEXSDXJMGW-JTQLQIEISA-N 0 0 390.400 -0.832 50 0 GBAARN COc1ccc(OC[C@H](O)Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000629433 212165467 /nfs/dbraw/zinc/16/54/67/212165467.db2.gz XTKRKEXSDXJMGW-SNVBAGLBSA-N 0 0 390.400 -0.832 50 0 GBAARN CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 ZINC000000629988 206309535 /nfs/dbraw/zinc/30/95/35/206309535.db2.gz ZTCUJMYSHLACFH-NSHDSACASA-N 0 0 389.412 -0.076 50 0 biogenic GBAARN CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 ZINC000000629991 570277979 /nfs/dbraw/zinc/27/79/79/570277979.db2.gz ZTCUJMYSHLACFH-LLVKDONJSA-N 0 0 389.412 -0.076 50 0 biogenic GBAARN COC(=O)[C@@H]1C(c2ccccc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O ZINC000000638473 206310649 /nfs/dbraw/zinc/31/06/49/206310649.db2.gz LTCSYAOAYYRGCB-RYUDHWBXSA-N 0 0 376.408 -0.346 50 0 GBAARN COC(=O)[C@H]1C(c2ccccc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O ZINC000000638475 206311179 /nfs/dbraw/zinc/31/11/79/206311179.db2.gz LTCSYAOAYYRGCB-VXGBXAGGSA-N 0 0 376.408 -0.346 50 0 GBAARN CC(=O)N[C@@H]1[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000000639918 212168408 /nfs/dbraw/zinc/16/84/08/212168408.db2.gz OVPIZHVSWNOZMN-JKJDWNRSSA-N 0 0 389.357 -0.794 50 0 GBAARN COC(=O)[C@H]1C[C@@]2(C(=O)OC)C[C@](C(=O)OC)(C[C@H](C(=O)OC)C2=O)C1=O ZINC000000640221 209227841 /nfs/dbraw/zinc/22/78/41/209227841.db2.gz JSXRWQPMFIVIQA-PIENQADHSA-N 0 0 384.337 -0.781 50 0 biogenic GBAARN O=C(CN1C(=O)CCC1=O)Oc1cccc(OC(=O)CN2C(=O)CCC2=O)c1 ZINC000000712593 212176319 /nfs/dbraw/zinc/17/63/19/212176319.db2.gz LLGQJXPPIGNNNE-UHFFFAOYSA-N 0 0 388.332 -0.205 50 0 GBAARN COC(=O)C12CC3(C(=O)OC)CC(C(=O)OC)(CC(C(=O)OC)(C1)C3=O)C2=O ZINC000000783174 570223090 /nfs/dbraw/zinc/22/30/90/570223090.db2.gz WLHBDEBAVNPAJE-UHFFFAOYSA-N 0 0 396.348 -0.637 50 0 GBAARN O=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCOCC1 ZINC000000792952 212180381 /nfs/dbraw/zinc/18/03/81/212180381.db2.gz ZXMFTUSLJWDEHB-UHFFFAOYSA-N 0 0 376.456 -0.272 50 0 GBAARN Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 ZINC000000811839 209267604 /nfs/dbraw/zinc/26/76/04/209267604.db2.gz ISAJIFHVISDPLX-UHFFFAOYSA-N 0 0 389.499 -0.122 50 0 GBAARN Cn1c2nc(NN)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000000828759 209270587 /nfs/dbraw/zinc/27/05/87/209270587.db2.gz CALDMQFJULKRFG-VIFPVBQESA-N 0 0 380.792 -0.198 50 0 GBAARN Cn1c2nc(NN)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000000828760 570378677 /nfs/dbraw/zinc/37/86/77/570378677.db2.gz CALDMQFJULKRFG-SECBINFHSA-N 0 0 380.792 -0.198 50 0 GBAARN Cn1ncc(I)c1C(=O)NC(=S)NN1CCOCC1 ZINC000000832652 206325065 /nfs/dbraw/zinc/32/50/65/206325065.db2.gz PLQWGTHHIQCQDC-UHFFFAOYSA-N 0 0 395.226 -0.124 50 0 GBAARN Cn1c2ncn(CC(=O)N3CCN(c4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000000851784 206327872 /nfs/dbraw/zinc/32/78/72/206327872.db2.gz HRGBXQKMZDVYFK-UHFFFAOYSA-N 0 0 382.424 -0.218 50 0 biogenic GBAARN CC(=O)OCCn1c(=O)c2cc3c(cc2c1=O)c(=O)n(CCOC(C)=O)c3=O ZINC000000873023 203861066 /nfs/dbraw/zinc/86/10/66/203861066.db2.gz OPAJQKMVBUYCES-UHFFFAOYSA-N 0 0 388.332 -0.961 50 0 GBAARN COc1ccc(OC[C@@H](O)Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000891785 570708988 /nfs/dbraw/zinc/70/89/88/570708988.db2.gz JFAWILMGQGWSTQ-JTQLQIEISA-N 0 0 375.385 -0.536 50 0 GBAARN COc1ccc(OC[C@H](O)Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000000891787 570708989 /nfs/dbraw/zinc/70/89/89/570708989.db2.gz JFAWILMGQGWSTQ-SNVBAGLBSA-N 0 0 375.385 -0.536 50 0 GBAARN Cc1cccc(Cn2c(N(CCO)CCO)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000000891958 209276375 /nfs/dbraw/zinc/27/63/75/209276375.db2.gz REXPJXYNNFOLMW-UHFFFAOYSA-N 0 0 387.440 -0.419 50 0 GBAARN CCOC(=O)[C@H]1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000000892812 208712623 /nfs/dbraw/zinc/71/26/23/208712623.db2.gz LJOGEPLNFCJNSP-NSHDSACASA-N 0 0 377.401 -0.765 50 0 biogenic GBAARN CCOC(=O)[C@@H]1CCCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000000892814 570534719 /nfs/dbraw/zinc/53/47/19/570534719.db2.gz LJOGEPLNFCJNSP-LLVKDONJSA-N 0 0 377.401 -0.765 50 0 biogenic GBAARN CC(C)OC[C@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C ZINC000000915365 530209551 /nfs/dbraw/zinc/20/95/51/530209551.db2.gz OAEGNKZBDVQFNS-MRVPVSSYSA-N 0 0 375.223 -0.018 50 0 GBAARN CC(C)OC[C@@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C ZINC000000915367 530209726 /nfs/dbraw/zinc/20/97/26/530209726.db2.gz OAEGNKZBDVQFNS-QMMMGPOBSA-N 0 0 375.223 -0.018 50 0 GBAARN Cn1c2nc(N(CCO)CCO)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000000917020 570726026 /nfs/dbraw/zinc/72/60/26/570726026.db2.gz YMPCBSDIPYFDSV-UHFFFAOYSA-N 0 0 391.403 -0.588 50 0 GBAARN COC(=O)Cn1c(Br)nc2c1c(=O)n(CC(=O)OC)c(=O)n2C ZINC000000976502 209284911 /nfs/dbraw/zinc/28/49/11/209284911.db2.gz JHLJCNYFVWPQQL-UHFFFAOYSA-N 0 0 389.162 -0.995 50 0 GBAARN O=C(NC(=O)N1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000001024179 209289691 /nfs/dbraw/zinc/28/96/91/209289691.db2.gz OJJQEBXDFIYJCT-UHFFFAOYSA-N 0 0 383.426 -0.111 50 0 GBAARN COC(=O)[C@@H]1C[C@]2(C(=O)OC)C[C@@](C(=O)OC)(C[C@H](C(=O)OC)C2=O)C1=O ZINC000001045397 206345405 /nfs/dbraw/zinc/34/54/05/206345405.db2.gz JSXRWQPMFIVIQA-ONYRFCSVSA-N 0 0 384.337 -0.781 50 0 GBAARN Cn1c2ncn(CC(=O)Nc3nnc(C(F)(F)F)s3)c2c(=O)n(C)c1=O ZINC000001069441 206349082 /nfs/dbraw/zinc/34/90/82/206349082.db2.gz XUPYLOQXSFBGKM-UHFFFAOYSA-N 0 0 389.319 -0.057 50 0 GBAARN COC(=O)c1sccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000001071586 206348751 /nfs/dbraw/zinc/34/87/51/206348751.db2.gz UWFOIXUDHSRTNF-UHFFFAOYSA-N 0 0 377.382 -0.080 50 0 GBAARN CCOC(=O)CNc1nc(-n2nnc(C(C)=O)c2C)nc(N2CCOCC2)n1 ZINC000001074275 570750373 /nfs/dbraw/zinc/75/03/73/570750373.db2.gz ONJURQDSJRZNAW-UHFFFAOYSA-N 0 0 390.404 -0.225 50 0 GBAARN Cn1c2nc(NC[C@H](O)CO)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000001127224 203886915 /nfs/dbraw/zinc/88/69/15/203886915.db2.gz NXLZVQNVPKRSIX-LBPRGKRZSA-N 0 0 393.831 -0.100 50 0 GBAARN Cn1c2nc(NC[C@@H](O)CO)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000001127226 570244635 /nfs/dbraw/zinc/24/46/35/570244635.db2.gz NXLZVQNVPKRSIX-GFCCVEGCSA-N 0 0 393.831 -0.100 50 0 GBAARN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 ZINC000001128142 206356591 /nfs/dbraw/zinc/35/65/91/206356591.db2.gz PLCXLOMHDGEWOS-UHFFFAOYSA-N 0 0 377.444 -0.203 50 0 GBAARN Cn1c2nc(N(CCO)CCO)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000001245418 206370236 /nfs/dbraw/zinc/37/02/36/206370236.db2.gz NRVMZIDBHPNJRC-UHFFFAOYSA-N 0 0 387.440 -0.153 50 0 GBAARN Cn1c2nc(N3CCOCC3)n(CCSc3ncccn3)c2c(=O)[nH]c1=O ZINC000001283181 206371554 /nfs/dbraw/zinc/37/15/54/206371554.db2.gz OUMWUPXPJPYZAZ-UHFFFAOYSA-N 0 0 389.441 -0.158 50 0 GBAARN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccc2c(C)cc(=O)oc2c1 ZINC000001320008 209319557 /nfs/dbraw/zinc/31/95/57/209319557.db2.gz QCTHLCFVVACBSA-FGTAOJJYSA-N 0 0 379.365 -0.576 50 0 in-vitro GBAARN O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1 ZINC000001442487 209328639 /nfs/dbraw/zinc/32/86/39/209328639.db2.gz ZAWCISVWOZBSNA-UHFFFAOYSA-N 0 0 397.453 -0.704 50 0 GBAARN Cn1nc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1=O ZINC000001443805 212246676 /nfs/dbraw/zinc/24/66/76/212246676.db2.gz WCRZXONQZIVCAT-UHFFFAOYSA-N 0 0 375.389 -0.569 50 0 GBAARN COC(=O)c1nnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C ZINC000001445931 209327995 /nfs/dbraw/zinc/32/79/95/209327995.db2.gz SEJWVWJIIJAWRI-UHFFFAOYSA-N 0 0 390.404 -0.779 50 0 GBAARN Nc1nc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)nc(N2CCOCC2)n1 ZINC000001446246 212246467 /nfs/dbraw/zinc/24/64/67/212246467.db2.gz CUEWTYCEMBWKIX-UHFFFAOYSA-N 0 0 383.372 -0.279 50 0 GBAARN CC(C)CCn1c(N2CCOCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C ZINC000001518747 212249355 /nfs/dbraw/zinc/24/93/55/212249355.db2.gz GVDQXHWIAZKWPR-UHFFFAOYSA-N 0 0 378.433 -0.735 50 0 GBAARN CC(=O)O[C@@H]1CO[C@H](n2ncc(=O)[nH]c2=S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000001800210 570425767 /nfs/dbraw/zinc/42/57/67/570425767.db2.gz WWNGRXMBPRJWRM-XEZLXBQYSA-N 0 0 387.370 -0.375 50 0 GBAARN CCOCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001838803 570436953 /nfs/dbraw/zinc/43/69/53/570436953.db2.gz ZHCGJUKNXDONEZ-UHFFFAOYSA-N 0 0 378.433 -0.828 50 0 GBAARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1 ZINC000001875566 205714393 /nfs/dbraw/zinc/71/43/93/205714393.db2.gz VGEHAJIMMYJNTR-AAEUAGOBSA-N 0 0 399.473 -0.506 50 0 biogenic GBAARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1 ZINC000001875567 208498403 /nfs/dbraw/zinc/49/84/03/208498403.db2.gz VGEHAJIMMYJNTR-YPMHNXCESA-N 0 0 399.473 -0.506 50 0 biogenic GBAARN Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1 ZINC000001875568 570438343 /nfs/dbraw/zinc/43/83/43/570438343.db2.gz VGEHAJIMMYJNTR-WCQYABFASA-N 0 0 399.473 -0.506 50 0 GBAARN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1 ZINC000001875569 208498423 /nfs/dbraw/zinc/49/84/23/208498423.db2.gz VGEHAJIMMYJNTR-DGCLKSJQSA-N 0 0 399.473 -0.506 50 0 GBAARN CC(=O)OC[C@@H]1O[C@H](n2cnc3c2nc[nH]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000002083402 206257310 /nfs/dbraw/zinc/25/73/10/206257310.db2.gz SFEQTFDQPJQUJM-SDPXSBNPSA-N 0 0 394.340 -0.557 50 0 GBAARN COC(=O)[C@@H]1C[C@@]2(C(=O)OC)C[C@](C(=O)OC)(C[C@H](C(=O)OC)C2=O)C1=O ZINC000002106102 570274893 /nfs/dbraw/zinc/27/48/93/570274893.db2.gz JSXRWQPMFIVIQA-WAYHNIQISA-N 0 0 384.337 -0.781 50 0 biogenic GBAARN CN(C)c1nc(N)nc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1 ZINC000002178053 209349143 /nfs/dbraw/zinc/34/91/43/209349143.db2.gz RGKURTAVHKYQAW-UHFFFAOYSA-N 0 0 377.434 -0.904 50 0 GBAARN Cn1c(=O)c(Br)c(CO[N+](=O)[O-])n(CCCO[N+](=O)[O-])c1=O ZINC000002183672 530072356 /nfs/dbraw/zinc/07/23/56/530072356.db2.gz XSBMKTKABXDFCQ-UHFFFAOYSA-N 0 0 383.111 -0.384 50 0 GBAARN 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