smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000217724436 569881183 /nfs/dbraw/zinc/88/11/83/569881183.db2.gz UBAKJWQJJKFCMI-QNFHRHJVSA-N 0 0 459.399 3.276 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccnc3)[C@H]21 ZINC000217824713 569881761 /nfs/dbraw/zinc/88/17/61/569881761.db2.gz QJJBXWDHHBAZKU-QHCPKHFHSA-N 0 0 458.474 3.242 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCC3CCOCC3)[C@@H]21 ZINC000217817915 569881780 /nfs/dbraw/zinc/88/17/80/569881780.db2.gz QMNGBCNGMSWBOK-RUZDIDTESA-N 0 0 493.560 3.142 50 70 JGIARN COc1cc2nc(CSCCNC(=O)c3cc4ccccc4n3C)[nH]c(=O)c2cc1OC ZINC000218237937 569883095 /nfs/dbraw/zinc/88/30/95/569883095.db2.gz AJMVNARHBTWSOR-UHFFFAOYSA-N 0 0 452.536 3.095 50 70 JGIARN COc1ccc(CNC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]32)cc1OC ZINC000217698980 569881108 /nfs/dbraw/zinc/88/11/08/569881108.db2.gz GWZSXQAIXJYJQZ-DEOSSOPVSA-N 0 0 457.486 3.135 50 70 JGIARN O=C1Nc2ccc(F)cc2[C@@]12[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000217724180 569881178 /nfs/dbraw/zinc/88/11/78/569881178.db2.gz XYXLTWURYCPFPF-KCXPTXFHSA-N 0 0 470.298 3.019 50 70 JGIARN O=C1Nc2c(cccc2C(F)(F)F)[C@@]12[C@@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000217724280 569881190 /nfs/dbraw/zinc/88/11/90/569881190.db2.gz UBAKJWQJJKFCMI-DVSDUFGPSA-N 0 0 459.399 3.276 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCC(C)C)[C@@H]21 ZINC000217781492 569881501 /nfs/dbraw/zinc/88/15/01/569881501.db2.gz HTUVXZFKNMLVDU-HSZRJFAPSA-N 0 0 451.523 3.371 50 70 JGIARN COC(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000217770208 569881514 /nfs/dbraw/zinc/88/15/14/569881514.db2.gz QJCHDDTXEPFSLD-QGZVFWFLSA-N 0 0 461.511 3.052 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3ccco3)[C@H]21 ZINC000217807082 569881703 /nfs/dbraw/zinc/88/17/03/569881703.db2.gz WSJCYHGDVFZMGP-QHCPKHFHSA-N 0 0 461.474 3.118 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NCCc3ccccc3)[C@H]21 ZINC000217819463 569881738 /nfs/dbraw/zinc/88/17/38/569881738.db2.gz KMNIKWKTXWXULK-VWLOTQADSA-N 0 0 471.513 3.178 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCc3ccco3)[C@H]21 ZINC000217882723 569882001 /nfs/dbraw/zinc/88/20/01/569882001.db2.gz YUDAEBCNVVJHJX-DEOSSOPVSA-N 0 0 475.501 3.161 50 70 JGIARN COCc1cc(=O)c(O)c([C@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2cccnc2)o1 ZINC000217895227 569882051 /nfs/dbraw/zinc/88/20/51/569882051.db2.gz WRDQQWVFOGDNGW-HXUWFJFHSA-N 0 0 459.502 3.475 50 70 JGIARN COC(=O)C[C@H](c1ccc(OC)c(CO)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000218072733 569882684 /nfs/dbraw/zinc/88/26/84/569882684.db2.gz XRSHSFDGDBDPJO-OAQYLSRUSA-N 0 0 467.518 3.007 50 70 JGIARN COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000217651274 569880870 /nfs/dbraw/zinc/88/08/70/569880870.db2.gz ORBAZKWXSGPWDN-FQEVSTJZSA-N 0 0 453.491 3.034 50 70 JGIARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1ccc2oc(C(F)(F)F)cc(=O)c2c1 ZINC000217673667 569880942 /nfs/dbraw/zinc/88/09/42/569880942.db2.gz AHJIZYGSZIUIIB-HNNXBMFYSA-N 0 0 459.380 3.281 50 70 JGIARN NC(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]32)cc1 ZINC000217682082 569880985 /nfs/dbraw/zinc/88/09/85/569880985.db2.gz FZKWJVWFEFFKEW-XMMPIXPASA-N 0 0 454.486 3.319 50 70 JGIARN CSCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1nc2ccccc2n1C ZINC000217695014 569881113 /nfs/dbraw/zinc/88/11/13/569881113.db2.gz IQGLJIAYBPMZOH-DUPRYPCISA-N 0 0 461.657 3.210 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCc3cccnc3)[C@@H]21 ZINC000217734857 569881234 /nfs/dbraw/zinc/88/12/34/569881234.db2.gz PAWQJIPPIIALAJ-RUZDIDTESA-N 0 0 486.528 3.310 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)N3CCc4ccccc4C3)[C@@H]21 ZINC000217744979 569881330 /nfs/dbraw/zinc/88/13/30/569881330.db2.gz IEMYMBOTWUPWFX-AREMUKBSSA-N 0 0 483.524 3.404 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCCCOC(C)C)[C@H]21 ZINC000217752357 569881405 /nfs/dbraw/zinc/88/14/05/569881405.db2.gz JNYZGMSOASTPNJ-DEOSSOPVSA-N 0 0 481.549 3.140 50 70 JGIARN COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217808017 569881715 /nfs/dbraw/zinc/88/17/15/569881715.db2.gz SDXHRTVZNCKDBB-LJQANCHMSA-N 0 0 451.475 3.234 50 70 JGIARN COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc43)C2)c2cccnc2)o1 ZINC000217895328 569882032 /nfs/dbraw/zinc/88/20/32/569882032.db2.gz WRDQQWVFOGDNGW-FQEVSTJZSA-N 0 0 459.502 3.475 50 70 JGIARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N1CCc2[nH]c3c(cccc3Br)c2C1 ZINC000217900803 569882039 /nfs/dbraw/zinc/88/20/39/569882039.db2.gz URVRSIDFXJDIKH-IBGZPJMESA-N 0 0 481.350 3.346 50 70 JGIARN COC(=O)C[C@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000217916992 569882092 /nfs/dbraw/zinc/88/20/92/569882092.db2.gz LZCBRQASNTWSMO-QGZVFWFLSA-N 0 0 461.511 3.052 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)NCCn3cccc3)[C@H]21 ZINC000218066851 569882653 /nfs/dbraw/zinc/88/26/53/569882653.db2.gz OTNDFXCWELQKIF-VWLOTQADSA-N 0 0 488.544 3.217 50 70 JGIARN COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N3CCCC[C@H]3c3cccnc3)C2=O)cc1OC ZINC000218098073 569882727 /nfs/dbraw/zinc/88/27/27/569882727.db2.gz SWWRFQOCXWGUSQ-SFTDATJTSA-N 0 0 480.565 3.096 50 70 JGIARN O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)NCCn1ccc2ccc(Cl)cc21 ZINC000218276345 569883208 /nfs/dbraw/zinc/88/32/08/569883208.db2.gz CMKXKXVAXRTUTK-UHFFFAOYSA-N 0 0 453.974 3.325 50 70 JGIARN COc1ccc(CCOc2cc([C@H](CC(N)=O)c3oc(C)cc(=O)c3O)ccc2OC)cc1 ZINC000217595913 569880437 /nfs/dbraw/zinc/88/04/37/569880437.db2.gz ZWUSOBUFDWYXFL-IBGZPJMESA-N 0 0 453.491 3.300 50 70 JGIARN COc1ccc([C@@H]2CC(=O)Oc3c(C(C)=O)c([O-])c4c(C)cc(=O)oc4c32)c(OC)c1OC ZINC000217606558 569880519 /nfs/dbraw/zinc/88/05/19/569880519.db2.gz HHRLGZCBWHPUOT-ZDUSSCGKSA-N 0 0 454.431 3.476 50 70 JGIARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000217830948 569881747 /nfs/dbraw/zinc/88/17/47/569881747.db2.gz ROGGFBIKOJAVGO-GOTSBHOMSA-N 0 0 467.529 3.494 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3nccs3)[C@H]21 ZINC000217827403 569881754 /nfs/dbraw/zinc/88/17/54/569881754.db2.gz CDSFLEWPBJKFFP-FQEVSTJZSA-N 0 0 464.503 3.304 50 70 JGIARN COCCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21 ZINC000217820024 569881766 /nfs/dbraw/zinc/88/17/66/569881766.db2.gz KPIQQUCLTGROJZ-XMMPIXPASA-N 0 0 481.549 3.142 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc(O)c3)[C@@H]21 ZINC000217828924 569881783 /nfs/dbraw/zinc/88/17/83/569881783.db2.gz XXSDLLBBVKSVAO-HSZRJFAPSA-N 0 0 459.458 3.163 50 70 JGIARN Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)CC(=O)O2 ZINC000217948211 569882205 /nfs/dbraw/zinc/88/22/05/569882205.db2.gz FJBNXUWOJXGLAV-GOSISDBHSA-N 0 0 486.480 3.116 50 70 JGIARN 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O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCCc1c[nH]cn1 ZINC000217909488 569882081 /nfs/dbraw/zinc/88/20/81/569882081.db2.gz LGDDFIYETKVICE-XMMPIXPASA-N 0 0 457.534 3.444 50 70 JGIARN COc1cccc([C@H](CC(N)=O)c2oc(C)cc(=O)c2O)c1OCCc1ccc2c(c1)CCO2 ZINC000217974927 569882262 /nfs/dbraw/zinc/88/22/62/569882262.db2.gz DDYJFKUSTPLTDR-IBGZPJMESA-N 0 0 465.502 3.226 50 70 JGIARN COc1cc([C@@H]2CC(=O)Oc3cc(C)n(CCc4ccc(O)cc4)c(=O)c32)cc2c1OCCO2 ZINC000218001859 569882326 /nfs/dbraw/zinc/88/23/26/569882326.db2.gz UYDLVKNWDFRJFE-IBGZPJMESA-N 0 0 463.486 3.326 50 70 JGIARN COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217684010 569880987 /nfs/dbraw/zinc/88/09/87/569880987.db2.gz CXOHKQHQCIEBBW-IBGZPJMESA-N 0 0 481.501 3.243 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCc3ccco3)[C@@H]21 ZINC000217807170 569881653 /nfs/dbraw/zinc/88/16/53/569881653.db2.gz WSJCYHGDVFZMGP-HSZRJFAPSA-N 0 0 461.474 3.118 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3nccs3)[C@@H]21 ZINC000217827481 569881760 /nfs/dbraw/zinc/88/17/60/569881760.db2.gz CDSFLEWPBJKFFP-HXUWFJFHSA-N 0 0 464.503 3.304 50 70 JGIARN O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCc1ccc2c(c1)OCO2 ZINC000217862461 569881896 /nfs/dbraw/zinc/88/18/96/569881896.db2.gz YCGBGQNKOWTUEB-XMMPIXPASA-N 0 0 455.470 3.237 50 70 JGIARN COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3ccccn3)[C@H]21 ZINC000217903809 569882061 /nfs/dbraw/zinc/88/20/61/569882061.db2.gz BYAOHPOJZIADCK-QHCPKHFHSA-N 0 0 458.474 3.242 50 70 JGIARN COC(=O)C[C@@H](c1cc(OC)c(OC)cc1OC)c1oc(CN2CCCCC2)cc(=O)c1O ZINC000217916911 569882108 /nfs/dbraw/zinc/88/21/08/569882108.db2.gz LZCBRQASNTWSMO-KRWDZBQOSA-N 0 0 461.511 3.052 50 70 JGIARN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(C)n(CCc5ccc(O)cc5)c(=O)c43)cc2c1 ZINC000217974427 569882296 /nfs/dbraw/zinc/88/22/96/569882296.db2.gz KXFCYUQDGHDVGJ-FQEVSTJZSA-N 0 0 472.497 3.396 50 70 JGIARN 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