smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCn1cnc2ccccc2c1=O)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217612998 568898809 /nfs/dbraw/zinc/89/88/09/568898809.db2.gz AOVTUDINNJHVGY-UHFFFAOYSA-N 0 0 406.446 0.956 50 70 HCIARN Cc1noc(-c2ccsc2NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000217649612 568901673 /nfs/dbraw/zinc/90/16/73/568901673.db2.gz GTSQVLGMAPZMDH-UHFFFAOYSA-N 0 0 401.408 0.492 50 70 HCIARN Cn1c2cc(S(=O)(=O)N3CC(N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O)C3)ccc2oc1=O ZINC000217741144 568908974 /nfs/dbraw/zinc/90/89/74/568908974.db2.gz KQFGYIGPPNOCIU-OKILXGFUSA-N 0 0 417.443 0.456 50 70 HCIARN Cn1c2cc(S(=O)(=O)N3CC(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)C3)ccc2oc1=O ZINC000217741220 568908999 /nfs/dbraw/zinc/90/89/99/568908999.db2.gz KQFGYIGPPNOCIU-KBPBESRZSA-N 0 0 417.443 0.456 50 70 HCIARN Cn1c2cc(S(=O)(=O)N3CC(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)C3)ccc2oc1=O ZINC000217741295 568909029 /nfs/dbraw/zinc/90/90/29/568909029.db2.gz KQFGYIGPPNOCIU-ZIAGYGMSSA-N 0 0 417.443 0.456 50 70 HCIARN O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC(N2C(=O)CSC2=O)C1 ZINC000217747088 568909349 /nfs/dbraw/zinc/90/93/49/568909349.db2.gz KXYCTJGCUPZSAD-UHFFFAOYSA-N 0 0 409.489 0.991 50 70 HCIARN O=C1CSC(=O)N1[C@H]1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CC3)C1 ZINC000217790495 568912043 /nfs/dbraw/zinc/91/20/43/568912043.db2.gz XZGHXFCPSMNRCB-ZDUSSCGKSA-N 0 0 421.500 0.980 50 70 HCIARN O=C1CSC(=O)N1[C@@H]1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CC3)C1 ZINC000217790580 568912132 /nfs/dbraw/zinc/91/21/32/568912132.db2.gz XZGHXFCPSMNRCB-CYBMUJFWSA-N 0 0 421.500 0.980 50 70 HCIARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)C(C)C)C2=O)cc1OC ZINC000217804667 568913645 /nfs/dbraw/zinc/91/36/45/568913645.db2.gz HQFMXGRJWZYEBP-LSDHHAIUSA-N 0 0 407.467 0.690 50 70 biogenic HCIARN CSCC[C@@H](CO)NC(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000217809098 568913633 /nfs/dbraw/zinc/91/36/33/568913633.db2.gz WIRZLCGQXUNMRF-KBPBESRZSA-N 0 0 423.491 0.846 50 70 biogenic HCIARN CCN1CCN(C(=O)N2CCC[C@H](Cc3nc(-c4cnccn4)no3)C2)C(=O)C1=O ZINC000217850351 568915791 /nfs/dbraw/zinc/91/57/91/568915791.db2.gz ZMXBUFVGJCMGNU-CYBMUJFWSA-N 0 0 413.438 0.592 50 70 HCIARN CCN1CCN(C(=O)N2CCC[C@@H](Cc3nc(-c4cnccn4)no3)C2)C(=O)C1=O ZINC000217850416 568915860 /nfs/dbraw/zinc/91/58/60/568915860.db2.gz ZMXBUFVGJCMGNU-ZDUSSCGKSA-N 0 0 413.438 0.592 50 70 HCIARN NC(=O)COc1ccc(S(=O)(=O)NCCn2ccnc2-c2ccccn2)cc1 ZINC000217865671 568916736 /nfs/dbraw/zinc/91/67/36/568916736.db2.gz OBCIVZSCXHJLSG-UHFFFAOYSA-N 0 0 401.448 0.788 50 70 HCIARN COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N[C@H](CO)CCSC)C2=O)cc1 ZINC000217865928 568916604 /nfs/dbraw/zinc/91/66/04/568916604.db2.gz LBLQOPATHLEFQU-HOCLYGCPSA-N 0 0 409.508 0.778 50 70 biogenic HCIARN CC[C@@H](C)[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)[C@@H]1O ZINC000217868976 568916865 /nfs/dbraw/zinc/91/68/65/568916865.db2.gz JOFHZOMLDCBFMW-LLKNDRQVSA-N 0 0 423.510 0.872 50 70 biogenic HCIARN CC[C@@H](C)[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(CCc2ccc(OC)c(OC)c2)[C@H]1O ZINC000217869049 568916945 /nfs/dbraw/zinc/91/69/45/568916945.db2.gz JOFHZOMLDCBFMW-WRXMGDCGSA-N 0 0 423.510 0.872 50 70 biogenic HCIARN CSCC[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000217905037 568919097 /nfs/dbraw/zinc/91/90/97/568919097.db2.gz OHLRAZJBHLFQDE-STQMWFEESA-N 0 0 409.464 0.456 50 70 biogenic HCIARN CCN1CCN(S(=O)(=O)c2c3c(c(OC)c4c2CCN(C)C4=O)OCO3)CC1 ZINC000217951634 568920705 /nfs/dbraw/zinc/92/07/05/568920705.db2.gz QGUWWGXOTIAQCS-UHFFFAOYSA-N 0 0 411.480 0.378 50 70 biogenic HCIARN COc1ccc([C@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)cc1CO ZINC000217952574 568920996 /nfs/dbraw/zinc/92/09/96/568920996.db2.gz SQUFNCXYICAPFZ-INIZCTEOSA-N 0 0 418.446 0.686 50 70 biogenic HCIARN COc1ccc([C@@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)cc1CO ZINC000217952656 568920935 /nfs/dbraw/zinc/92/09/35/568920935.db2.gz SQUFNCXYICAPFZ-MRXNPFEDSA-N 0 0 418.446 0.686 50 70 biogenic HCIARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)cn1 ZINC000217965568 568921449 /nfs/dbraw/zinc/92/14/49/568921449.db2.gz ZHDICOGLNCQYAM-UHFFFAOYSA-N 0 0 415.479 0.538 50 70 HCIARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cn1 ZINC000217967975 568921309 /nfs/dbraw/zinc/92/13/09/568921309.db2.gz HYXAYAMRINEDSN-UHFFFAOYSA-N 0 0 419.463 0.251 50 70 HCIARN Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc4nsnc4c3)CC2)cn1 ZINC000217968961 568921332 /nfs/dbraw/zinc/92/13/32/568921332.db2.gz UWLPARYJWLZGCI-UHFFFAOYSA-N 0 0 406.493 0.962 50 70 HCIARN Cn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(F)cccc3F)CC2)cn1 ZINC000217971255 568921550 /nfs/dbraw/zinc/92/15/50/568921550.db2.gz KYXBPBPNDUNEIK-UHFFFAOYSA-N 0 0 420.463 0.784 50 70 HCIARN CCn1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)nc1C ZINC000217972544 568921764 /nfs/dbraw/zinc/92/17/64/568921764.db2.gz ABHHMTVUDQSFMI-UHFFFAOYSA-N 0 0 416.529 0.030 50 70 HCIARN COc1cc([C@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)ccc1O ZINC000218069666 568925203 /nfs/dbraw/zinc/92/52/03/568925203.db2.gz XIKPSWVFODOWJW-AWEZNQCLSA-N 0 0 404.419 0.899 50 70 biogenic HCIARN COc1cc([C@@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)ccc1O ZINC000218069748 568925127 /nfs/dbraw/zinc/92/51/27/568925127.db2.gz XIKPSWVFODOWJW-CQSZACIVSA-N 0 0 404.419 0.899 50 70 biogenic HCIARN COc1ccc([C@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)cc1O ZINC000218096830 568925488 /nfs/dbraw/zinc/92/54/88/568925488.db2.gz FZDHYAUBXHAROT-AWEZNQCLSA-N 0 0 404.419 0.899 50 70 biogenic HCIARN COc1ccc([C@@H](CC(N)=O)c2oc(CN3CCOCC3)cc(=O)c2O)cc1O ZINC000218096905 568925578 /nfs/dbraw/zinc/92/55/78/568925578.db2.gz FZDHYAUBXHAROT-CQSZACIVSA-N 0 0 404.419 0.899 50 70 biogenic HCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccc2c(c1)n(C)c(=O)n2C ZINC000218125953 568475257 /nfs/dbraw/zinc/47/52/57/568475257.db2.gz RREBAIRURSVERS-LLVKDONJSA-N 0 0 401.423 0.006 50 70 HCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc2c(c1)n(C)c(=O)n2C ZINC000218126046 568475225 /nfs/dbraw/zinc/47/52/25/568475225.db2.gz RREBAIRURSVERS-NSHDSACASA-N 0 0 401.423 0.006 50 70 HCIARN NS(=O)(=O)c1ccc(CNC(=O)CC[C@@H]2NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000218139321 568475703 /nfs/dbraw/zinc/47/57/03/568475703.db2.gz FTHGXKKRPJOBPY-HNNXBMFYSA-N 0 0 420.447 0.444 50 70 HCIARN NS(=O)(=O)c1ccc(CNC(=O)C[C@@H]2NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000218150989 568926525 /nfs/dbraw/zinc/92/65/25/568926525.db2.gz SDYBIKMMKXFGCN-AWEZNQCLSA-N 0 0 406.420 0.054 50 70 HCIARN O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCCN1CCOCC1 ZINC000218160234 568475899 /nfs/dbraw/zinc/47/58/99/568475899.db2.gz LPUFQFPVPIRIBJ-INIZCTEOSA-N 0 0 408.886 0.989 50 70 HCIARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCc1nnnn1-c1ccccc1 ZINC000218199725 568476301 /nfs/dbraw/zinc/47/63/01/568476301.db2.gz NNZSYRPHOPLXHB-INIZCTEOSA-N 0 0 405.418 0.809 50 70 HCIARN O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000218239883 568476731 /nfs/dbraw/zinc/47/67/31/568476731.db2.gz AGQGBTVVZZHZAD-CJNGLKHVSA-N 0 0 418.475 0.324 50 70 HCIARN O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)N[C@H]1CCS(=O)(=O)C1 ZINC000218239944 568476722 /nfs/dbraw/zinc/47/67/22/568476722.db2.gz AGQGBTVVZZHZAD-BBRMVZONSA-N 0 0 418.475 0.324 50 70 HCIARN COc1ccccc1CCN1C[C@H](C(=O)N2CCN(S(C)(=O)=O)CC2)CC1=O ZINC000218254715 568476977 /nfs/dbraw/zinc/47/69/77/568476977.db2.gz YHQBEOKJBVXSEK-MRXNPFEDSA-N 0 0 409.508 0.190 50 70 HCIARN COc1ccccc1CCN1C[C@@H](C(=O)N2CCN(S(C)(=O)=O)CC2)CC1=O ZINC000218254791 568476933 /nfs/dbraw/zinc/47/69/33/568476933.db2.gz YHQBEOKJBVXSEK-INIZCTEOSA-N 0 0 409.508 0.190 50 70 HCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1ccc(OC)c(OC)c1OC ZINC000218255037 568476938 /nfs/dbraw/zinc/47/69/38/568476938.db2.gz VUBRLTBEHUOAOG-LLVKDONJSA-N 0 0 407.423 0.842 50 70 HCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1ccc(OC)c(OC)c1OC ZINC000218255096 568476945 /nfs/dbraw/zinc/47/69/45/568476945.db2.gz VUBRLTBEHUOAOG-NSHDSACASA-N 0 0 407.423 0.842 50 70 HCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1coc2ccc(OC)cc2c1=O ZINC000218270056 568837091 /nfs/dbraw/zinc/83/70/91/568837091.db2.gz GCMGEWLSNVGYKJ-LLVKDONJSA-N 0 0 415.402 0.931 50 70 HCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1coc2ccc(OC)cc2c1=O ZINC000218270100 568837184 /nfs/dbraw/zinc/83/71/84/568837184.db2.gz GCMGEWLSNVGYKJ-NSHDSACASA-N 0 0 415.402 0.931 50 70 HCIARN O=c1cc(CN2CCOCC2)oc(CN2CCn3c(nnc3C(F)(F)F)C2)c1O ZINC000218288641 568477661 /nfs/dbraw/zinc/47/76/61/568477661.db2.gz AYUQYZHRZHNXFH-UHFFFAOYSA-N 0 0 415.372 0.804 50 70 HCIARN O=C(c1ccco1)N1CCN(Cc2oc(CN3CCOCC3)cc(=O)c2O)CC1 ZINC000218300895 568478090 /nfs/dbraw/zinc/47/80/90/568478090.db2.gz UZHQIWFEHSEBRH-UHFFFAOYSA-N 0 0 403.435 0.729 50 70 HCIARN O=C(C[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O)NCCN1CCOCC1 ZINC000218328106 568929222 /nfs/dbraw/zinc/92/92/22/568929222.db2.gz MSYDFDAUCODBCV-SFHVURJKSA-N 0 0 413.478 0.469 50 70 HCIARN COC(=O)C[C@@H](c1cnn2cccnc12)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000218345891 568929629 /nfs/dbraw/zinc/92/96/29/568929629.db2.gz GUTWLBXZELCUDK-AWEZNQCLSA-N 0 0 414.418 0.915 50 70 HCIARN COC(=O)C[C@H](c1cnn2cccnc12)c1oc(CN2CCOCC2)cc(=O)c1O ZINC000218345960 568929587 /nfs/dbraw/zinc/92/95/87/568929587.db2.gz GUTWLBXZELCUDK-CQSZACIVSA-N 0 0 414.418 0.915 50 70 HCIARN CS(=O)(=O)Nc1cccc2c1ccn2CC(=O)N1CCN(S(C)(=O)=O)CC1 ZINC000218360190 568479206 /nfs/dbraw/zinc/47/92/06/568479206.db2.gz FHJZRZLYTZROPG-UHFFFAOYSA-N 0 0 414.509 0.117 50 70 HCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@H](CC(N)=O)c1cc(OC)c2c(c1)OCCO2 ZINC000218414354 568480002 /nfs/dbraw/zinc/48/00/02/568480002.db2.gz CYACIGMWZLCCEI-LLVKDONJSA-N 0 0 405.407 0.596 50 70 HCIARN CCOC(=O)Cc1[nH][nH]c(=O)c1[C@@H](CC(N)=O)c1cc(OC)c2c(c1)OCCO2 ZINC000218414432 568479996 /nfs/dbraw/zinc/47/99/96/568479996.db2.gz CYACIGMWZLCCEI-NSHDSACASA-N 0 0 405.407 0.596 50 70 HCIARN COc1coc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1=O ZINC000218496651 568480982 /nfs/dbraw/zinc/48/09/82/568480982.db2.gz KQMSLJFGBPHNPT-SFHVURJKSA-N 0 0 400.387 0.773 50 70 HCIARN COc1coc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1=O ZINC000218496725 568481142 /nfs/dbraw/zinc/48/11/42/568481142.db2.gz KQMSLJFGBPHNPT-GOSISDBHSA-N 0 0 400.387 0.773 50 70 HCIARN CN(C)S(=O)(=O)CCNC(=O)C[C@@H]1NC(=O)N(c2cccc3ccccc32)C1=O ZINC000218505901 568481168 /nfs/dbraw/zinc/48/11/68/568481168.db2.gz DZGJGSQKGFRHSY-HNNXBMFYSA-N 0 0 418.475 0.662 50 70 HCIARN CC(C)S(=O)(=O)N1CCN(C(=O)C[C@@H]2NC(=O)N(c3ccccc3)C2=O)CC1 ZINC000218532718 568481547 /nfs/dbraw/zinc/48/15/47/568481547.db2.gz XWOUEXDWZGMIFM-HNNXBMFYSA-N 0 0 408.480 0.384 50 70 HCIARN COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@@H]1C(=O)NCCN1CCOCC1 ZINC000218549241 568881199 /nfs/dbraw/zinc/88/11/99/568881199.db2.gz RAZYWIOFBWDOCL-BFUOFWGJSA-N 0 0 407.492 0.722 50 70 HCIARN COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)NCCN3CCOCC3)CS[C@@H]21 ZINC000218549304 568881267 /nfs/dbraw/zinc/88/12/67/568881267.db2.gz RAZYWIOFBWDOCL-YJYMSZOUSA-N 0 0 407.492 0.722 50 70 HCIARN COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCCN3CCOCC3)CS[C@H]21 ZINC000218549390 568881201 /nfs/dbraw/zinc/88/12/01/568881201.db2.gz RAZYWIOFBWDOCL-ORAYPTAESA-N 0 0 407.492 0.722 50 70 HCIARN COc1ccc2c(c1OC)C(=O)N1[C@H](C(=O)NCCN3CCOCC3)CS[C@@H]21 ZINC000218549471 568881211 /nfs/dbraw/zinc/88/12/11/568881211.db2.gz RAZYWIOFBWDOCL-DJJJIMSYSA-N 0 0 407.492 0.722 50 70 HCIARN O=C(c1ccc(N2CCOCC2)cc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 ZINC000218639534 568885715 /nfs/dbraw/zinc/88/57/15/568885715.db2.gz OYJRPLIGYBNLGT-UHFFFAOYSA-N 0 0 420.477 0.856 50 70 HCIARN