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)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1cccc(OC)c1OC ZINC000001073184 203880896 /nfs/dbraw/zinc/88/08/96/203880896.db2.gz XDSPWVLAJAOPFW-CNYBTUBUSA-N 0 0 387.432 2.555 50 10 GFCARN CN(C)c1ccc(CN(C(=O)c2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000004163997 204030477 /nfs/dbraw/zinc/03/04/77/204030477.db2.gz HHJBEVUBWVSPGE-LJQANCHMSA-N 0 0 390.480 2.721 50 10 GFCARN CN(C)c1ccc(CN(C(=O)/C=C/c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000005032435 204104360 /nfs/dbraw/zinc/10/43/60/204104360.db2.gz QTRFXACXAZRNDO-BGVYSJOJSA-N 0 0 398.528 2.982 50 10 GFCARN CN1C(=O)C(=Cc2c3ccccc3[nH]c2C(=O)c2ccccc2)C(=O)N(C)C1=O ZINC000006083191 204164706 /nfs/dbraw/zinc/16/47/06/204164706.db2.gz SNJJNMGEBQEFDP-UHFFFAOYSA-N 0 0 387.395 2.833 50 10 GFCARN CC(C)CCNC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O ZINC000006427980 204178608 /nfs/dbraw/zinc/17/86/08/204178608.db2.gz KIJWNOMGPLPUEQ-UHFFFAOYSA-N 0 0 379.412 2.781 50 10 GFCARN O=C(CSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1)N1CCOCC1 ZINC000011641718 204348387 /nfs/dbraw/zinc/34/83/87/204348387.db2.gz LVOIAQIWJLTZLC-QGZVFWFLSA-N 0 0 387.505 2.680 50 10 GFCARN NC(=O)c1ccsc1NC(=O)CN1CCCc2cc(OC(F)F)ccc21 ZINC000055026009 205141329 /nfs/dbraw/zinc/14/13/29/205141329.db2.gz GLIASJWMWCJZTK-UHFFFAOYSA-N 0 0 381.404 2.840 50 10 GFCARN Cc1cccn2c(=O)c(C=C3SC(=S)NC3=O)c(NCc3ccco3)nc12 ZINC000100617655 205609739 /nfs/dbraw/zinc/60/97/39/205609739.db2.gz REHKRHHZTFJZMV-JYRVWZFOSA-N 0 0 398.469 2.697 50 10 GFCARN CN(C)c1ccc([C@@H](NS(=O)(=O)Cc2ccccc2)c2nccn2C)cc1 ZINC000094968579 206112244 /nfs/dbraw/zinc/11/22/44/206112244.db2.gz SKKIITPDWGIOBI-LJQANCHMSA-N 0 0 384.505 2.695 50 10 GFCARN Cc1ccc(N2C=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)cc1 ZINC000065096238 136159045 /nfs/dbraw/zinc/15/90/45/136159045.db2.gz GIXAAYPTYBZVOB-UHFFFAOYSA-N 0 0 384.457 2.621 50 10 GFCARN COc1ccc(N2CCN(C(=O)c3ccccc3-n3cncn3)[C@@H](C)C2)cc1 ZINC000072418894 136169589 /nfs/dbraw/zinc/16/95/89/136169589.db2.gz IMGJONRWEPXGKL-INIZCTEOSA-N 0 0 377.448 2.627 50 10 GFCARN C[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCCCC2)cc1 ZINC000072437632 136170553 /nfs/dbraw/zinc/17/05/53/136170553.db2.gz QGJLOXSHWHGPNW-AEFFLSMTSA-N 0 0 393.553 2.526 50 10 GFCARN COc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(C)c3ccccc23)C1=O ZINC000002292599 136193425 /nfs/dbraw/zinc/19/34/25/136193425.db2.gz VWFRDTYWSMYKIC-RVDMUPIBSA-N 0 0 375.384 2.853 50 10 GFCARN O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1CN1CCOCC1 ZINC000027498640 551122583 /nfs/dbraw/zinc/12/25/83/551122583.db2.gz APGJDWLCDLUIJB-LCYFTJDESA-N 0 0 399.335 2.940 50 10 GFCARN CC(C)COC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1 ZINC000000667048 570215415 /nfs/dbraw/zinc/21/54/15/570215415.db2.gz YQQGESNJYGCSGD-UHFFFAOYSA-N 0 0 398.440 2.674 50 10 GFCARN Cc1cccc(CN2CCN(Cc3cc(Cl)ccc3O)C[C@@H]2CCO)n1 ZINC000096865197 570232808 /nfs/dbraw/zinc/23/28/08/570232808.db2.gz CJOSCGTUAXWAKI-IBGZPJMESA-N 0 0 375.900 2.818 50 10 GFCARN COC(=O)CN1C(=O)S/C(=C/c2ccc(N(C)C)c(Br)c2)C1=O ZINC000002812873 570304477 /nfs/dbraw/zinc/30/44/77/570304477.db2.gz VECPXIQRCOYBJI-KPKJPENVSA-N 0 0 399.266 2.724 50 10 GFCARN CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1cccc(C(=O)OC)c1 ZINC000024367200 570382845 /nfs/dbraw/zinc/38/28/45/570382845.db2.gz QPDJRMXHTFAQLQ-UHFFFAOYSA-N 0 0 376.478 2.750 50 10 GFCARN Cc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022733529 570541649 /nfs/dbraw/zinc/54/16/49/570541649.db2.gz QINSMSJRZMTNDQ-QFIPXVFZSA-N 0 0 379.504 2.791 50 10 GFCARN Cc1cc(C(=O)CN2CCC(C)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000013041051 570743583 /nfs/dbraw/zinc/74/35/83/570743583.db2.gz RAEJDSPZHHCALD-UHFFFAOYSA-N 0 0 389.521 2.656 50 10 GFCARN Cc1ccc(N(C[C@H](O)[C@H](O)[C@@H](O)CO)/N=N/c2ccc(Cl)cc2)cc1C ZINC000013739003 570784645 /nfs/dbraw/zinc/78/46/45/570784645.db2.gz QNASMSZUPZYADJ-CQSSKZMZSA-N 0 0 393.871 2.537 50 10 GFCARN CSc1ccc(/C=C2\SC(=S)N(CCN3CCOCC3)C2=O)cc1 ZINC000024764566 654544911 /nfs/dbraw/zinc/54/49/11/654544911.db2.gz ZXEPQALTKSEDLC-QINSGFPZSA-N 0 0 380.560 2.942 50 10 GFCARN CC(C)OC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)cc1 ZINC000004853179 204083455 /nfs/dbraw/zinc/08/34/55/204083455.db2.gz ZXMXYSBBPUOXDN-UHFFFAOYSA-N 0 0 396.399 2.946 50 10 GFCARN CCCCN1C(=O)C(=CNN2CCCC[C@H]2c2cccnc2)C(=O)NC1=S ZINC000006783069 204204158 /nfs/dbraw/zinc/20/41/58/204204158.db2.gz IOJHLKWDWHPVMR-MDJJKAFGSA-N 0 0 387.509 2.881 50 10 GFCARN CCOc1ccc([C@@H]2CC(=O)NC(NC(=O)c3ccc(C)cc3)=N2)cc1OC ZINC000020925039 204745543 /nfs/dbraw/zinc/74/55/43/204745543.db2.gz JUSXBAFCVUFFJC-INIZCTEOSA-N 0 0 381.432 2.749 50 10 GFCARN CC1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000101468500 205622920 /nfs/dbraw/zinc/62/29/20/205622920.db2.gz AWEUTCNEMZHQHN-LAPSENCUSA-N 0 0 388.276 2.694 50 10 GFCARN COc1ccc(N2CCN(C(=O)c3cnc4ccnn4c3C)CC2(C)C)cc1 ZINC000091871774 536688870 /nfs/dbraw/zinc/68/88/70/536688870.db2.gz YSIWTEVXMHSRHY-UHFFFAOYSA-N 0 0 379.464 2.787 50 10 GFCARN CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1Cl ZINC000013014307 551108387 /nfs/dbraw/zinc/10/83/87/551108387.db2.gz MICJJVGRAQDGCL-UHFFFAOYSA-N 0 0 378.834 2.651 50 10 GFCARN O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(-c2ccccc2)cc1 ZINC000000639516 570213388 /nfs/dbraw/zinc/21/33/88/570213388.db2.gz IBEWMFVUBLAYJT-SILNSSARSA-N 0 0 393.512 2.934 50 10 GFCARN Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccccc1C ZINC000048090595 570218236 /nfs/dbraw/zinc/21/82/36/570218236.db2.gz BLKKVUCFFDEICK-UHFFFAOYSA-N 0 0 397.500 2.980 50 10 GFCARN NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)CCc3ccc(F)cc3)cc2)C1 ZINC000048374622 570249542 /nfs/dbraw/zinc/24/95/42/570249542.db2.gz NINKPGJMTKCXJD-GOSISDBHSA-N 0 0 383.467 2.776 50 10 GFCARN CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)n2ncnc2N1 ZINC000002196716 570278852 /nfs/dbraw/zinc/27/88/52/570278852.db2.gz BPMXIVRGRRHCDA-HXUWFJFHSA-N 0 0 388.475 2.949 50 10 GFCARN C[C@@H](C(=O)N(C)Cc1ccc(N2CCOCC2)cc1)n1c2ccccc2oc1=O ZINC000022136527 570306450 /nfs/dbraw/zinc/30/64/50/570306450.db2.gz WUECFVIKGHCOMK-INIZCTEOSA-N 0 0 395.459 2.651 50 10 GFCARN O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000025748332 570418808 /nfs/dbraw/zinc/41/88/08/570418808.db2.gz IFMZUHZEJRJUQE-UHFFFAOYSA-N 0 0 390.480 2.527 50 10 GFCARN CCn1c(-c2ccc(C)cc2)cnc1SCC(=O)N1CCN(C(C)=O)CC1 ZINC000006657482 570521453 /nfs/dbraw/zinc/52/14/53/570521453.db2.gz HOSNUYXBNTVGDW-UHFFFAOYSA-N 0 0 386.521 2.661 50 10 GFCARN CN1CCc2cc([C@H](CNC(=O)c3ccccc3F)N3CCOCC3)ccc21 ZINC000022733324 570540935 /nfs/dbraw/zinc/54/09/35/570540935.db2.gz PJSVKKLRSYUBBZ-NRFANRHFSA-N 0 0 383.467 2.621 50 10 GFCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3coc4ccc(O)cc4c3=O)C2=N)S1 ZINC000005390561 570582148 /nfs/dbraw/zinc/58/21/48/570582148.db2.gz KLEYHGKXWKMSIH-RKOORORLSA-N 0 0 382.401 2.774 50 10 GFCARN Cc1sc2ccn(C)c(=O)c2c1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000097939197 570614199 /nfs/dbraw/zinc/61/41/99/570614199.db2.gz MQLYIISXAHZKGO-UHFFFAOYSA-N 0 0 397.500 2.675 50 10 GFCARN Cc1ccc(N2NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)c(C)c1 ZINC000211008806 570736197 /nfs/dbraw/zinc/73/61/97/570736197.db2.gz UAAYMTCSBSCBET-XMHGGMMESA-N 0 0 377.444 2.601 50 10 GFCARN CCCCCN1c2ccccc2/C(=C2/SC(=S)N(NC(C)=O)C2=O)C1=O ZINC000013534353 570757074 /nfs/dbraw/zinc/75/70/74/570757074.db2.gz LVMWIMQKYDWYQU-PFONDFGASA-N 0 0 389.502 2.846 50 10 GFCARN CCN(CC)c1ccc(/C=c2/sc3n(c2=O)CN(c2ccccc2)CN=3)cc1 ZINC000001514486 203913470 /nfs/dbraw/zinc/91/34/70/203913470.db2.gz CCJNDPHXLKMMEK-XSFVSMFZSA-N 0 0 392.528 2.640 50 10 GFCARN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)n2nnnc2N1 ZINC000007548991 204242149 /nfs/dbraw/zinc/24/21/49/204242149.db2.gz FBWRYNFKAZRIMQ-SFHVURJKSA-N 0 0 375.436 2.667 50 10 GFCARN COc1cc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)ccc1NC(C)=O ZINC000008389853 204274607 /nfs/dbraw/zinc/27/46/07/204274607.db2.gz WGXLPIVUAPIGBI-UHFFFAOYSA-N 0 0 391.493 2.540 50 10 GFCARN O=C(NCc1ccc(F)cc1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O ZINC000065239729 205220787 /nfs/dbraw/zinc/22/07/87/205220787.db2.gz ZDNDTRFJWYMOHH-UHFFFAOYSA-N 0 0 390.411 2.880 50 10 GFCARN COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1ccc(C(=O)OC)cc1 ZINC000000970756 570232229 /nfs/dbraw/zinc/23/22/29/570232229.db2.gz YMQFOXFXAJDEPE-WQRHYEAKSA-N 0 0 392.411 2.741 50 10 GFCARN CN1C(=O)C(=Cc2cccn2-c2ccc(OC(F)(F)F)cc2)C(=O)N(C)C1=O ZINC000001394821 570261901 /nfs/dbraw/zinc/26/19/01/570261901.db2.gz ADDLDPUXFCWIJP-UHFFFAOYSA-N 0 0 393.321 2.810 50 10 GFCARN CC(C)(C(=O)N1CCN(Cc2cc3c(cc2O)OCO3)CC1)c1ccccc1 ZINC000012943026 570316053 /nfs/dbraw/zinc/31/60/53/570316053.db2.gz GDGVDBHURKRVOU-UHFFFAOYSA-N 0 0 382.460 2.743 50 10 GFCARN CN1CCc2cc([C@@H](CNC(=O)c3cccc(F)c3)N3CCOCC3)ccc21 ZINC000022733349 570541464 /nfs/dbraw/zinc/54/14/64/570541464.db2.gz NZGIUOZLIJLAHO-OAQYLSRUSA-N 0 0 383.467 2.621 50 10 GFCARN CCOC(=O)C1CCN(/C(C)=C2/C(C)=NN(c3nc4ccccc4[nH]3)C2=O)CC1 ZINC000013540010 570654214 /nfs/dbraw/zinc/65/42/14/570654214.db2.gz FKEYFLHBZSMDPZ-JXAWBTAJSA-N 0 0 395.463 2.835 50 10 GFCARN O=C(CN1C(=O)C(=C2SC(=S)NC2=O)c2ccccc21)Nc1ccccc1 ZINC000012614290 570690994 /nfs/dbraw/zinc/69/09/94/570690994.db2.gz CPCUFDDSGFDQMR-NXVVXOECSA-N 0 0 395.465 2.531 50 10 GFCARN O=S(=O)(NCc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000013649037 570766964 /nfs/dbraw/zinc/76/69/64/570766964.db2.gz MSCKVVJWDUOVKK-UHFFFAOYSA-N 0 0 388.489 2.927 50 10 GFCARN COc1cccc2ccc(/C=C3/SC(=S)N(N4CCOCC4)C3=O)nc21 ZINC000013692703 570776374 /nfs/dbraw/zinc/77/63/74/570776374.db2.gz YFERNJJQGPLGNE-RVDMUPIBSA-N 0 0 387.486 2.692 50 10 GFCARN Cc1cc(C(=O)OCc2ccc(C(N)=O)cc2[N+](=O)[O-])c(C)n1-c1ccccn1 ZINC000012545993 570847031 /nfs/dbraw/zinc/84/70/31/570847031.db2.gz KJGXTCAODMRGES-UHFFFAOYSA-N 0 0 394.387 2.853 50 10 GFCARN COc1ccc2c(c1)CCCN2CC(=O)NCC(=O)Nc1c(C)cccc1C ZINC000014703369 570856225 /nfs/dbraw/zinc/85/62/25/570856225.db2.gz RZSSOKJXYBNAPK-UHFFFAOYSA-N 0 0 381.476 2.820 50 10 GFCARN COc1ccc(N(CCC(N)=O)Cc2cc(=O)oc3c(C)c(O)ccc23)cc1 ZINC000012606863 570888649 /nfs/dbraw/zinc/88/86/49/570888649.db2.gz UHFKRSORWCBMNI-UHFFFAOYSA-N 0 0 382.416 2.698 50 10 GFCARN COc1ccc(N2CCN(c3cc(C)nc(-n4nc(C)cc4C)n3)CC2)cc1 ZINC000017011996 570937072 /nfs/dbraw/zinc/93/70/72/570937072.db2.gz WADIXKRRFUUFRT-UHFFFAOYSA-N 0 0 378.480 2.923 50 10 GFCARN Cc1ccc(NC(=O)N(C)Cc2ccccc2O)cc1N1CCCS1(=O)=O ZINC000170637563 570937766 /nfs/dbraw/zinc/93/77/66/570937766.db2.gz BARSLQDMWUEJFA-UHFFFAOYSA-N 0 0 389.477 2.904 50 10 GFCARN CC(=O)c1ccc(S(=O)(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc1 ZINC000012737792 570979436 /nfs/dbraw/zinc/97/94/36/570979436.db2.gz FHGSOAXHJGDPGD-UHFFFAOYSA-N 0 0 388.489 2.547 50 10 GFCARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccc(Br)cc3)S2)CC1 ZINC000001164331 203892404 /nfs/dbraw/zinc/89/24/04/203892404.db2.gz LUNZJZBQHCWLGR-UKTHLTGXSA-N 0 0 394.294 2.617 50 10 GFCARN COc1ccc(N2CCN(C(=O)COC(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000003555407 204013229 /nfs/dbraw/zinc/01/32/29/204013229.db2.gz DLHGQXMYHBINHF-UHFFFAOYSA-N 0 0 388.851 2.854 50 10 GFCARN Cc1ccc(N(C[C@H](O)[C@H](O)[C@H](O)CO)/N=N/c2ccc(Cl)cc2)cc1C ZINC000004772742 204074035 /nfs/dbraw/zinc/07/40/35/204074035.db2.gz QNASMSZUPZYADJ-ZZGUXWCQSA-N 0 0 393.871 2.537 50 10 GFCARN Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000005005006 204102488 /nfs/dbraw/zinc/10/24/88/204102488.db2.gz LKLOOZOBFYZODO-QZQOTICOSA-N 0 0 385.405 2.588 50 10 GFCARN Cn1c2cn(-c3ccc(N)cc3)c(-c3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000006804430 204209285 /nfs/dbraw/zinc/20/92/85/204209285.db2.gz YPEHVRAMZLACLI-UHFFFAOYSA-N 0 0 380.835 2.931 50 10 GFCARN COc1ccc(-c2cc(=O)[nH]c(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 ZINC000009355726 204308189 /nfs/dbraw/zinc/30/81/89/204308189.db2.gz YLEUCLDYKYWHSX-UHFFFAOYSA-N 0 0 392.459 2.781 50 10 GFCARN COc1ccc(CN(C)Cc2nnc(SC)n2C[C@@H]2CCCO2)c(O)c1 ZINC000012037232 204369364 /nfs/dbraw/zinc/36/93/64/204369364.db2.gz XAXFLZBTWNFAOM-HNNXBMFYSA-N 0 0 378.498 2.525 50 10 GFCARN CN(C)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)s2)cc1 ZINC000021534655 204758341 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