smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3cc([N+](=O)[O-])ccc3O)n2)cc1 ZINC000013304960 525713830 /nfs/dbraw/zinc/71/38/30/525713830.db2.gz UGVZCUFTNQCSKG-MFKUBSTISA-N 0 2 425.448 5.179 1 30 IKEFLN CSc1ccc(/C(=N\OCCCCC(=O)[O-])[C@@H](Cc2ccccc2)n2cc[nH+]c2)cc1 ZINC000013738911 563002990 /nfs/dbraw/zinc/00/29/90/563002990.db2.gz WENVBWJMYILCLS-GLOZLRHISA-N 0 2 437.565 5.065 1 30 IKEFLN O=C(C=Cc1cccc(OCc2ccc3ccccc3c2)c1)c1cc(-c2nn[nH]n2)ccc1O ZINC000013761568 563005330 /nfs/dbraw/zinc/00/53/30/563005330.db2.gz HLCGVVPFNRMKAU-FMIVXFBMSA-N 0 2 448.482 5.201 1 30 IKEFLN N#Cc1c(=O)[nH]c(-c2cc(Cl)ccc2O)cc1-c1cc(C(F)(F)F)ccc1Cl ZINC000028821562 563065383 /nfs/dbraw/zinc/06/53/83/563065383.db2.gz HDKUBJYDFUJSOG-UHFFFAOYSA-N 0 2 425.193 5.612 1 30 IKEFLN CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2cccc([N+](=O)[O-])c21 ZINC000038152102 563096689 /nfs/dbraw/zinc/09/66/89/563096689.db2.gz QZCMSNWAGZHACJ-UHFFFAOYSA-N 0 2 426.517 5.019 1 30 IKEFLN CCCCOc1ccc(/C=C/C(=O)c2c(O)c(Br)c(OC)cc2OC)cc1 ZINC000040412233 563101841 /nfs/dbraw/zinc/10/18/41/563101841.db2.gz PYRYWBKCIOUJSM-DHZHZOJOSA-N 0 2 435.314 5.247 1 30 IKEFLN CCCCCCCCCCCCn1c2cc(C(F)(F)F)ccc2cc2c(=O)[nH]c(=O)nc1-2 ZINC000043781241 563121286 /nfs/dbraw/zinc/12/12/86/563121286.db2.gz HJKYXNXXSIIVFY-UHFFFAOYSA-N 0 2 449.517 6.129 1 30 IKEFLN Cc1ccc(S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)c2ccc(Cl)cc2)cc1 ZINC000064746459 563156801 /nfs/dbraw/zinc/15/68/01/563156801.db2.gz QCVBQCMXGVGRMX-FYJGNVAPSA-N 0 2 425.893 6.278 1 30 IKEFLN N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccccc1C1CC1 ZINC000095582497 563187854 /nfs/dbraw/zinc/18/78/54/563187854.db2.gz ONAHMEFQENTIIU-UHFFFAOYSA-N 0 2 431.926 5.139 1 30 IKEFLN N#Cc1cc(S(=O)(=O)Nc2cccs2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095582917 563188075 /nfs/dbraw/zinc/18/80/75/563188075.db2.gz HFVNRUVVLXWFKK-UHFFFAOYSA-N 0 2 432.526 5.880 1 30 IKEFLN N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095585289 563188847 /nfs/dbraw/zinc/18/88/47/563188847.db2.gz XPWUZTFUDIECTH-UHFFFAOYSA-N 0 2 433.514 5.275 1 30 IKEFLN Cc1cc(/N=C/c2cc(Br)c(O)c(Br)c2)c(C(C)C)cc1O ZINC000095597419 563191886 /nfs/dbraw/zinc/19/18/86/563191886.db2.gz HNDDJLZAEFIPPF-DNTJNYDQSA-N 0 2 427.136 5.805 1 30 IKEFLN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000013151871 562985517 /nfs/dbraw/zinc/98/55/17/562985517.db2.gz BGAVJZLWCJRXEB-NRFANRHFSA-N 0 2 445.935 5.046 3 30 IKEFLN Oc1c(Br)cc(/C=N/Oc2cccc(C(F)(F)F)c2)cc1Br ZINC000013611064 562997750 /nfs/dbraw/zinc/99/77/50/562997750.db2.gz YKGCZLGARRCNGF-IFRROFPPSA-N 0 2 439.025 5.349 1 30 IKEFLN CSc1ccc(/C(=N\OCCCCC(=O)[O-])[C@H](Cc2ccccc2)n2cc[nH+]c2)cc1 ZINC000013738912 563002963 /nfs/dbraw/zinc/00/29/63/563002963.db2.gz WENVBWJMYILCLS-PEGRNHCYSA-N 0 2 437.565 5.065 1 30 IKEFLN CCCCCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000036349778 563093229 /nfs/dbraw/zinc/09/32/29/563093229.db2.gz VWCGMAGYNUONGK-UHFFFAOYSA-N 0 2 435.674 8.406 1 30 IKEFLN C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(NCCc4ccccc4)=CC(=O)C3=O)[C@@H](C)CC[C@@]12C ZINC000038733586 563098238 /nfs/dbraw/zinc/09/82/38/563098238.db2.gz CVUGQYANPDQHFV-DAORKYKSSA-N 0 2 447.619 5.855 1 30 IKEFLN CCCCCCCC/C=C\CCCCCCCCc1c(O)c2cc(C)c(C)cc2oc1=O ZINC000043589875 563120945 /nfs/dbraw/zinc/12/09/45/563120945.db2.gz XZBQEIXWQKADET-QXMHVHEDSA-N 0 2 440.668 8.695 1 30 IKEFLN CCCCCCCCCCCCCCCCNc1ccc(C(O)=C(C)C(=O)OCC)cc1 ZINC000043599252 563120964 /nfs/dbraw/zinc/12/09/64/563120964.db2.gz DBTSBLBWLGPEGE-XMMPIXPASA-N 0 2 445.688 7.962 1 30 IKEFLN N#Cc1c(=O)[nH]c(SCc2ccccc2)nc1-c1ccc(-c2cccc3ccccc32)cc1 ZINC000045391136 563134058 /nfs/dbraw/zinc/13/40/58/563134058.db2.gz FQIWGNRKTVXXHJ-UHFFFAOYSA-N 0 2 445.547 6.421 1 30 IKEFLN CCCCCCCCCCc1c(O)c2c(=O)cc(O)cc-2oc1-c1ccc(O)c(O)c1 ZINC000049771535 563139448 /nfs/dbraw/zinc/13/94/48/563139448.db2.gz RFMUKGPIRHUZBI-UHFFFAOYSA-N 0 2 426.509 5.966 1 30 IKEFLN CCCCCCCCCCc1c(=O)c2c(O)cc(O)cc2oc1-c1ccc(O)c(O)c1 ZINC000049771535 563139449 /nfs/dbraw/zinc/13/94/49/563139449.db2.gz RFMUKGPIRHUZBI-UHFFFAOYSA-N 0 2 426.509 5.966 1 30 IKEFLN CCCCCCCCCCOc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12 ZINC000064448494 563153401 /nfs/dbraw/zinc/15/34/01/563153401.db2.gz XTDXIQVUZXPAEE-UHFFFAOYSA-N 0 2 426.509 6.096 1 30 IKEFLN Cc1c2cc(Cl)ccc2sc1S(=O)(=O)NC(=S)Nc1ccc(Cl)cc1 ZINC000026381140 563031485 /nfs/dbraw/zinc/03/14/85/563031485.db2.gz PYSPTJKHCCVJOC-UHFFFAOYSA-N 0 2 431.391 5.603 1 30 IKEFLN O=C(Nc1nc2cc(Cl)ccc2o1)c1cc(Br)cc(Br)c1O ZINC000028248849 563052266 /nfs/dbraw/zinc/05/22/66/563052266.db2.gz MWRRGQMWLFCRNN-UHFFFAOYSA-N 0 2 446.482 5.348 1 30 IKEFLN O=C1c2[nH]c(-c3ccccc3)nc2C(=O)C(Sc2ccc(Br)cc2)=C1Cl ZINC000029048492 563072921 /nfs/dbraw/zinc/07/29/21/563072921.db2.gz WBPYCYGFLXAMFT-UHFFFAOYSA-N 0 2 445.725 5.461 1 30 IKEFLN O=C1c2nc(-c3ccccc3)[nH]c2C(=O)C(Sc2ccc(Br)cc2)=C1Cl ZINC000029048492 563072923 /nfs/dbraw/zinc/07/29/23/563072923.db2.gz WBPYCYGFLXAMFT-UHFFFAOYSA-N 0 2 445.725 5.461 1 30 IKEFLN O=C(C=Cc1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1 ZINC000034047260 563085331 /nfs/dbraw/zinc/08/53/31/563085331.db2.gz MOOPBYUCHZCDPA-BUHFOSPRSA-N 0 2 433.554 5.851 1 30 IKEFLN CCCCCCCCCCCCCCO[C@H](CO)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000043552523 563120740 /nfs/dbraw/zinc/12/07/40/563120740.db2.gz PTHGHMSPAXULKP-HSZRJFAPSA-N 0 2 448.604 5.900 1 30 IKEFLN O=[N+]([O-])c1cc(C(Cc2ccccc2)=NNc2ccc(C(F)(F)F)cc2)cc(O)c1O ZINC000013472287 562987949 /nfs/dbraw/zinc/98/79/49/562987949.db2.gz UUNOPSSIQSNGKF-ONUIUJJFSA-N 0 2 431.370 5.084 1 30 IKEFLN CCCCCCCCCCCCn1c2ccc([N+](=O)[O-])cc2cc2c(=O)[nH]c(=O)nc1-2 ZINC000038152172 563096682 /nfs/dbraw/zinc/09/66/82/563096682.db2.gz ILIUIGUXZUOQFE-UHFFFAOYSA-N 0 2 426.517 5.019 1 30 IKEFLN CCCCCCCCCCN(CCOc1ccc(CCC(=O)[O-])cc1)c1cccc[nH+]1 ZINC000043450476 563120429 /nfs/dbraw/zinc/12/04/29/563120429.db2.gz HUZVOZLCACKRNN-UHFFFAOYSA-N 0 2 426.601 6.125 1 30 IKEFLN CCCCCCCCCC(=O)c1ccc(O)c(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 ZINC000043781320 563121261 /nfs/dbraw/zinc/12/12/61/563121261.db2.gz QBOYJNHVJAUQKN-UHFFFAOYSA-N 0 2 432.486 7.278 1 30 IKEFLN CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CO)s2)cc1 ZINC000066066580 563157229 /nfs/dbraw/zinc/15/72/29/563157229.db2.gz YIICEUXQMJCYGK-UHFFFAOYSA-N 0 2 439.647 5.295 1 30 IKEFLN CC[C@@H](C)C[C@@H](C)/C=C(\C)C=CC=CC(=O)c1c(O)c(C23CCC(CC2)O3)cn(O)c1=O ZINC000066075129 563157415 /nfs/dbraw/zinc/15/74/15/563157415.db2.gz HJCSSOXITDMEEP-ZUOACUPQSA-N 0 2 441.568 5.273 1 30 IKEFLN Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000095595166 563191322 /nfs/dbraw/zinc/19/13/22/563191322.db2.gz XNIIMHCDNGBMNS-ZVBGSRNCSA-N 0 2 441.163 5.979 1 30 IKEFLN O=[N+]([O-])c1cc(C(F)(F)F)c(F)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl ZINC000098081897 563200411 /nfs/dbraw/zinc/20/04/11/563200411.db2.gz VRHAVHAMGANCQI-UHFFFAOYSA-N 0 2 448.638 5.472 1 30 IKEFLN O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2O)c1)c1cccc(Br)c1 ZINC000006974416 562948618 /nfs/dbraw/zinc/94/86/18/562948618.db2.gz CHBZYYKREFSQNX-WSDLNYQXSA-N 0 2 440.253 5.066 1 30 IKEFLN Oc1c(Br)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1Br ZINC000013611033 562997754 /nfs/dbraw/zinc/99/77/54/562997754.db2.gz FSZAJACMKKDWAX-IFRROFPPSA-N 0 2 439.025 5.349 1 30 IKEFLN O=C(C=Cc1ccc(OCc2ccc3ccccc3c2)cc1)c1cc(-c2nn[nH]n2)ccc1O ZINC000026024422 563028757 /nfs/dbraw/zinc/02/87/57/563028757.db2.gz OQKPRYOPFWJKOK-MDWZMJQESA-N 0 2 448.482 5.201 1 30 IKEFLN O=C(C=Cc1ccccc1Oc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1 ZINC000034233574 563085868 /nfs/dbraw/zinc/08/58/68/563085868.db2.gz RGDFCFNBLXTBAF-WYMLVPIESA-N 0 2 435.526 6.052 1 30 IKEFLN CCCCCCCCCC(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000043504208 563120616 /nfs/dbraw/zinc/12/06/16/563120616.db2.gz SRORCUUEKQVCPW-UHFFFAOYSA-N 0 2 446.385 6.730 1 30 IKEFLN CCCCCCCCCCCCCCCCNc1ccc(C(O)=CS(C)(=O)=O)cc1 ZINC000043676479 563121132 /nfs/dbraw/zinc/12/11/32/563121132.db2.gz HHUIKUMVRXDQPB-UHFFFAOYSA-N 0 2 437.690 6.807 1 30 IKEFLN CCCCCCCOC[C@@H](COc1ccc(-c2nc(=O)o[nH]2)cc1)OCCCCCCC ZINC000044018355 563121495 /nfs/dbraw/zinc/12/14/95/563121495.db2.gz MRTOWNVJPRJMBR-QHCPKHFHSA-N 0 2 448.604 6.164 1 30 IKEFLN CCCCCCCCCCCC(=O)O[C@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O ZINC000044221015 563121751 /nfs/dbraw/zinc/12/17/51/563121751.db2.gz XWEGFMIZYWVUNE-QFIPXVFZSA-N 0 2 440.580 6.195 1 30 IKEFLN N#Cc1c(=O)[nH]c(-c2c(O)ccc3c(-c4ccccc4)cc(=O)oc32)cc1-c1ccccc1O ZINC000045286108 563128307 /nfs/dbraw/zinc/12/83/07/563128307.db2.gz ZXSMXWDUOIFPMR-UHFFFAOYSA-N 0 2 448.434 5.177 1 30 IKEFLN CC1=NN(C(=O)c2sc3ccccc3c2Cl)C(=O)C1=NNc1ccc(Cl)cc1C ZINC000049068112 563137431 /nfs/dbraw/zinc/13/74/31/563137431.db2.gz SANGBFJIAONRRK-JJIBRWJFSA-N 0 2 445.331 5.343 1 30 IKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2ccccc2)cc1 ZINC000095582507 563187980 /nfs/dbraw/zinc/18/79/80/563187980.db2.gz CSQOKQWYFROFEC-UHFFFAOYSA-N 0 2 433.514 5.275 1 30 IKEFLN O=C(C=Cc1ccccc1-c1ccc(Cl)c(Cl)c1)NS(=O)(=O)c1cccs1 ZINC000013554021 562993049 /nfs/dbraw/zinc/99/30/49/562993049.db2.gz RODREHKJZDRDIM-CSKARUKUSA-N 0 2 438.357 6.081 1 30 IKEFLN CCCCCCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000014263386 563014449 /nfs/dbraw/zinc/01/44/49/563014449.db2.gz WXCBAPMMULZQFH-UHFFFAOYSA-N 0 2 449.701 8.796 1 30 IKEFLN O=C(C=Cc1cccc(C=Cc2ccc3ccccc3n2)c1)c1cc(-c2nn[nH]n2)ccc1O ZINC000026028030 563028818 /nfs/dbraw/zinc/02/88/18/563028818.db2.gz SILSWXVHSFRLCM-MXOVAJDFSA-N 0 2 445.482 5.187 1 30 IKEFLN N#Cc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1 ZINC000026851848 563037838 /nfs/dbraw/zinc/03/78/38/563037838.db2.gz ZWHYSDIHLNCMHG-FOCLMDBBSA-N 0 2 443.553 5.761 1 30 IKEFLN CCCCCCCCCCCCn1c2cccc([N+](=O)[O-])c2cc2c(=O)[nH]c(=O)nc1-2 ZINC000038152098 563096720 /nfs/dbraw/zinc/09/67/20/563096720.db2.gz PJHYVTSLOVQXAH-UHFFFAOYSA-N 0 2 426.517 5.019 1 30 IKEFLN CCCCCCCCCCCCCCCCNc1ccc(C(O)=C(C)C(=O)OCC)cc1 ZINC000043599255 563120913 /nfs/dbraw/zinc/12/09/13/563120913.db2.gz DBTSBLBWLGPEGE-DEOSSOPVSA-N 0 2 445.688 7.962 1 30 IKEFLN CCCCCCCCCCCCOC(=O)NC(=O)Sc1c(C(C)C)cccc1C(C)C ZINC000043815270 563121334 /nfs/dbraw/zinc/12/13/34/563121334.db2.gz PMAAGQWKTHBQBV-UHFFFAOYSA-N 0 2 449.701 8.793 1 30 IKEFLN CCCCCCCCCCCC(=O)O[C@@H]1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O ZINC000044221010 563121727 /nfs/dbraw/zinc/12/17/27/563121727.db2.gz XWEGFMIZYWVUNE-JOCHJYFZSA-N 0 2 440.580 6.195 1 30 IKEFLN Cc1c[nH]c2c1cccc2-c1c(F)cc2c(c1F)/C(=[NH+]/OC(C)(C)C(=O)[O-])CC(C)(C)N2 ZINC000071319315 563162229 /nfs/dbraw/zinc/16/22/29/563162229.db2.gz OQQZSNNSAXZWOI-STBIYBPSSA-N 0 2 441.478 5.600 1 30 IKEFLN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccccc2C(=O)C=CC=Cc2ccccc2)cc1 ZINC000073240688 563171359 /nfs/dbraw/zinc/17/13/59/563171359.db2.gz AFGUOIXFCMECBR-XMGZOKRTSA-N 0 2 446.528 5.162 1 30 IKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095583262 563188227 /nfs/dbraw/zinc/18/82/27/563188227.db2.gz MELSZUPTQDXPSV-UHFFFAOYSA-N 0 2 433.514 5.275 1 30 IKEFLN Cc1csc(NS(=O)(=O)c2ccc(Oc3ccccc3-c3ccccc3)c(C#N)c2)n1 ZINC000095585690 563188954 /nfs/dbraw/zinc/18/89/54/563188954.db2.gz GVMDPIVLIPGNQA-UHFFFAOYSA-N 0 2 447.541 5.583 1 30 IKEFLN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000013151870 562985475 /nfs/dbraw/zinc/98/54/75/562985475.db2.gz BGAVJZLWCJRXEB-OAQYLSRUSA-N 0 2 445.935 5.046 3 30 IKEFLN Oc1c(Br)cc(/C=N/Oc2cc(Cl)cc(Cl)c2)cc1Br ZINC000013611093 562997747 /nfs/dbraw/zinc/99/77/47/562997747.db2.gz NMSQJLDXGSGWDB-NGYBGAFCSA-N 0 2 439.918 5.637 1 30 IKEFLN CCCCCCCCCCCCCCO[C@@H](CO)COc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000043552521 563120775 /nfs/dbraw/zinc/12/07/75/563120775.db2.gz PTHGHMSPAXULKP-QHCPKHFHSA-N 0 2 448.604 5.900 1 30 IKEFLN C=C1CC/C=C(\C)C[C@H](OC(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)CC(C)(C)C[C@@H]1O ZINC000045298800 563128983 /nfs/dbraw/zinc/12/89/83/563128983.db2.gz BEGNREDAIBTXLW-MBTPQOSNSA-N 0 2 429.513 5.079 1 30 IKEFLN CC[C@@H](C)C[C@@H](C)/C=C(\C)C=CC=CC(=O)c1c(O)c(C2=CC[C@@H](O)CC2)cn(O)c1=O ZINC000066075128 563157382 /nfs/dbraw/zinc/15/73/82/563157382.db2.gz BFJKFLDLQKCOHR-BFIBXSCBSA-N 0 2 441.568 5.033 1 30 IKEFLN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)O3)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000084712548 563177650 /nfs/dbraw/zinc/17/76/50/563177650.db2.gz OYERSFLJGNIXRX-AUEPDCJTSA-N 0 2 449.315 5.665 1 30 IKEFLN N#Cc1cc(S(=O)(=O)Nc2cnsc2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095582721 563187955 /nfs/dbraw/zinc/18/79/55/563187955.db2.gz VTZPRTNZJNFIHP-UHFFFAOYSA-N 0 2 433.514 5.275 1 30 IKEFLN Cc1scnc1NS(=O)(=O)c1ccc(Oc2ccccc2-c2ccccc2)c(C#N)c1 ZINC000095585355 563188844 /nfs/dbraw/zinc/18/88/44/563188844.db2.gz MQONOAOSZVHPGH-UHFFFAOYSA-N 0 2 447.541 5.583 1 30 IKEFLN C/C=C/CC1(C/C=C/C)C(=O)C(=O)Cc2oc3cc(O)c(CC=C(C)C)c(=O)c-3c(O)c21 ZINC000095486186 291394157 /nfs/dbraw/zinc/39/41/57/291394157.db2.gz DVMPTZOCESNYKY-KQQUZDAGSA-N 0 2 436.504 5.365 1 30 biogenic,in-vitro IKEFLN CCCCCCCCCCCCn1c2cc([N+](=O)[O-])ccc2cc2c(=O)[nH]c(=O)nc1-2 ZINC000038152173 563096662 /nfs/dbraw/zinc/09/66/62/563096662.db2.gz MQPXQBSYGIKYCZ-UHFFFAOYSA-N 0 2 426.517 5.019 1 30 IKEFLN CCCCCCCCCCCCn1c2ccc(C(F)(F)F)cc2cc2c(=O)[nH]c(=O)nc1-2 ZINC000043241831 563119776 /nfs/dbraw/zinc/11/97/76/563119776.db2.gz TWDRBHKXPVFOLZ-UHFFFAOYSA-N 0 2 449.517 6.129 1 30 IKEFLN CCCCCCCCCCCCCCCCNc1ccc(C(O)=CC(=O)OCC)cc1 ZINC000043663960 563121088 /nfs/dbraw/zinc/12/10/88/563121088.db2.gz NCIJDYNKYJVFLR-UHFFFAOYSA-N 0 2 431.661 7.716 1 30 IKEFLN CCCCCCCOC[C@H](COc1ccc(-c2nc(=O)o[nH]2)cc1)OCCCCCCC ZINC000044018357 563121549 /nfs/dbraw/zinc/12/15/49/563121549.db2.gz MRTOWNVJPRJMBR-HSZRJFAPSA-N 0 2 448.604 6.164 1 30 IKEFLN CCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1 ZINC000066074767 563157393 /nfs/dbraw/zinc/15/73/93/563157393.db2.gz YBCPOZWSAZPCTA-UHFFFAOYSA-N 0 2 437.675 6.583 1 30 IKEFLN CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1 ZINC000066098107 563157994 /nfs/dbraw/zinc/15/79/94/563157994.db2.gz NQJAMQWCJPPKIO-UHFFFAOYSA-N 0 2 437.675 6.365 1 30 IKEFLN Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(Cl)c1-c1nc(C#N)c(C#N)[nH]1 ZINC000084759537 563179861 /nfs/dbraw/zinc/17/98/61/563179861.db2.gz CELMHGAYYAJMKD-UHFFFAOYSA-N 0 2 445.619 5.293 1 30 in-man IKEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2ccccc2)c1 ZINC000095583146 563188169 /nfs/dbraw/zinc/18/81/69/563188169.db2.gz GJWUPMNKNFQZQK-UHFFFAOYSA-N 0 2 433.514 5.275 1 30 IKEFLN N#Cc1cc(S(=O)(=O)Nc2cncs2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095585335 563188842 /nfs/dbraw/zinc/18/88/42/563188842.db2.gz LWVVWZPHFBYSPB-UHFFFAOYSA-N 0 2 433.514 5.275 1 30 IKEFLN