smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cccc(N3CCC(C(N)=O)CC3)c2)cc1 ZINC001265349903 1059832661 /nfs/dbraw/zinc/83/26/61/1059832661.db2.gz VCPDWAFXCMREBQ-UHFFFAOYSA-N 0 0 458.584 2.717 20 10 JFCDRN C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCOc4cc(N(C)C)ccc43)cc2)C[C@H](C)O1 ZINC001265457749 1059865087 /nfs/dbraw/zinc/86/50/87/1059865087.db2.gz UKJHFUNWDQSVLR-IRXDYDNUSA-N 0 0 459.568 2.590 20 10 JFCDRN O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Br)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000725985164 1060010512 /nfs/dbraw/zinc/01/05/12/1060010512.db2.gz GNTIEUKWZDUNTO-UHFFFAOYSA-N 0 0 496.289 2.806 20 10 JFCDRN O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000726565720 1060012137 /nfs/dbraw/zinc/01/21/37/1060012137.db2.gz RFBUPDUVVMROQX-UHFFFAOYSA-N 0 0 474.420 2.577 20 10 JFCDRN COC(=O)c1ccc(OCC(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)c(F)c2)c(C=O)c1 ZINC000726742020 1060014307 /nfs/dbraw/zinc/01/43/07/1060014307.db2.gz GEENSPGZRHSQPO-HOTGVXAUSA-N 0 0 458.486 2.734 20 10 JFCDRN COC(=O)c1ccc(OCC(=O)NCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)c(C=O)c1 ZINC000726742024 1060014621 /nfs/dbraw/zinc/01/46/21/1060014621.db2.gz GEENSPGZRHSQPO-IYBDPMFKSA-N 0 0 458.486 2.734 20 10 JFCDRN COc1ccc(-c2ccc(/C=C3/SC(=S)N(CCNS(C)(=O)=O)C3=O)o2)c([N+](=O)[O-])c1 ZINC000727178586 1060015789 /nfs/dbraw/zinc/01/57/89/1060015789.db2.gz XEVQQSIHNJGHOB-MHWRWJLKSA-N 0 0 483.549 2.614 20 10 JFCDRN CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)c1 ZINC000727489634 1060016084 /nfs/dbraw/zinc/01/60/84/1060016084.db2.gz ODOFLYBFVHNQBT-UHFFFAOYSA-N 0 0 488.444 2.653 20 10 JFCDRN CN1CCN(S(=O)(=O)c2ccc(NNC(=S)Nc3cccc(Br)c3)cc2)CC1 ZINC000727978457 1060018026 /nfs/dbraw/zinc/01/80/26/1060018026.db2.gz LWKBFSUCDQUWNB-UHFFFAOYSA-N 0 0 484.445 2.699 20 10 JFCDRN COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000728224711 1060020015 /nfs/dbraw/zinc/02/00/15/1060020015.db2.gz ISYFFYDOCMVIPM-IBGZPJMESA-N 0 0 458.426 2.884 20 10 JFCDRN O=S(=O)(c1ccc(NC(=S)NNc2ccc(Br)cc2F)cc1)N1CCOCC1 ZINC000728447763 1060020899 /nfs/dbraw/zinc/02/08/99/1060020899.db2.gz REPULEAIEGSOBA-UHFFFAOYSA-N 0 0 489.392 2.923 20 10 JFCDRN C[C@@H]1CN(c2ccc(CNS(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc2F)C[C@H](C)O1 ZINC000728294141 1060020925 /nfs/dbraw/zinc/02/09/25/1060020925.db2.gz BSQZNLUUQUMOPM-OKILXGFUSA-N 0 0 481.502 2.597 20 10 JFCDRN CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)N[C@@H](C)c2ccc(N3CCOCC3)cc2)C1 ZINC000728471154 1060021511 /nfs/dbraw/zinc/02/15/11/1060021511.db2.gz UTPANUJLPQZDFC-MBSDFSHPSA-N 0 0 450.539 2.898 20 10 JFCDRN COc1ccc(N2CCN(C(=O)C[S@](=O)Cc3ccn(-c4cccc(F)c4)n3)CC2)cc1 ZINC000729877280 1060027183 /nfs/dbraw/zinc/02/71/83/1060027183.db2.gz SZIJUXWMAWVPQF-JGCGQSQUSA-N 0 0 456.543 2.618 20 10 JFCDRN CCn1c(=O)c2ccc(C(=O)NCc3ccc(N4CC[NH+](CC)CC4)c(F)c3)cc2[n-]c1=S ZINC000730548864 1061098513 /nfs/dbraw/zinc/09/85/13/1061098513.db2.gz GXQKYEXIZNRIGN-UHFFFAOYSA-N 0 0 469.586 2.916 20 10 JFCDRN Cc1cccc(-c2nnc(N(C)[C@H]3CCS(=O)(=O)C3)n2Cc2ccc(N(C)C)c(F)c2)n1 ZINC001289910170 1061601435 /nfs/dbraw/zinc/60/14/35/1061601435.db2.gz VTZFTHUWWKCKPM-KRWDZBQOSA-N 0 0 458.563 2.525 20 10 JFCDRN CC(=O)NCCN(Cc1ccsc1)c1nnc(C)n1Cc1ccc(N2CCOCC2)c(F)c1 ZINC001286958446 1061724987 /nfs/dbraw/zinc/72/49/87/1061724987.db2.gz OWWKUOZQEZKQGE-UHFFFAOYSA-N 0 0 472.590 2.815 20 10 JFCDRN CCN(C[C@H](O)c1ccc(C)cc1)C(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC001294266424 1061766011 /nfs/dbraw/zinc/76/60/11/1061766011.db2.gz VVTSQSVWCSGXRW-XXFRDUSWSA-N 0 0 451.567 2.791 20 10 JFCDRN CCOC(=O)C1=C(CN(C)Cc2ccc(N3CCOCC3)cc2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000741733009 1061885150 /nfs/dbraw/zinc/88/51/50/1061885150.db2.gz DCIJMSHAWLGJPH-RUZDIDTESA-N 0 0 494.592 2.835 20 10 JFCDRN CC(C)C(=O)N[C@H]1CCCN(c2nnc(C(=O)N3CCCC3)n2Cc2ccc(N(C)C)c(F)c2)C1 ZINC001287116664 1062347428 /nfs/dbraw/zinc/34/74/28/1062347428.db2.gz WDRFPYZLBQIVLE-IBGZPJMESA-N 0 0 485.608 2.509 20 10 JFCDRN CCCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001294822316 1062505981 /nfs/dbraw/zinc/50/59/81/1062505981.db2.gz IFADRJCZQZUSPU-UHFFFAOYSA-N 0 0 462.602 2.900 20 10 JFCDRN Cc1nnc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](C)C2)n1Cc1ccc(N2CCOCC2)c(F)c1 ZINC001290749151 1062667213 /nfs/dbraw/zinc/66/72/13/1062667213.db2.gz BVVGARQFUQYUBS-JXFKEZNVSA-N 0 0 474.581 2.960 20 10 JFCDRN CC(C)c1nnc(N2CCN(C(=O)C(C)(C)C)CC2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001287214732 1062680767 /nfs/dbraw/zinc/68/07/67/1062680767.db2.gz PSGPVMVIIOMRHF-UHFFFAOYSA-N 0 0 454.619 2.981 20 10 JFCDRN CC1CCN(c2ccc(CNS(=O)(=O)c3ccc(N4CCCS4(=O)=O)cc3)cc2)CC1 ZINC000731039199 1062738450 /nfs/dbraw/zinc/73/84/50/1062738450.db2.gz XHRRXXUTBPVNKZ-UHFFFAOYSA-N 0 0 463.625 2.941 20 10 JFCDRN CC(C)Cc1nnc(N2CC[C@@H](C(=O)NCC(F)(F)F)C2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001287398295 1062843282 /nfs/dbraw/zinc/84/32/82/1062843282.db2.gz PSAKQOSIYVZGQB-LJQANCHMSA-N 0 0 494.562 2.866 20 10 JFCDRN C[C@H](NS(C)(=O)=O)c1nnc(N(C)Cc2ccccc2O)n1Cc1nc2c(s1)C[C@H](C)CC2 ZINC001291062810 1063002232 /nfs/dbraw/zinc/00/22/32/1063002232.db2.gz FNAHUSPRBKRHFM-CABCVRRESA-N 0 0 490.655 2.860 20 10 JFCDRN C[C@H](NS(C)(=O)=O)c1nnc(N2CCCC[C@H](C)C2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001291089423 1063047631 /nfs/dbraw/zinc/04/76/31/1063047631.db2.gz DYMHHSARQPUOSU-HOTGVXAUSA-N 0 0 452.600 2.768 20 10 JFCDRN CCN(c1nnc(Cc2csc(C)n2)n1Cc1ccc(N(C)C)c(F)c1)[C@@H]1CCS(=O)(=O)C1 ZINC001295234635 1063053676 /nfs/dbraw/zinc/05/36/76/1063053676.db2.gz CWRKHGPWLUGRCQ-GOSISDBHSA-N 0 0 492.646 2.901 20 10 JFCDRN CC[C@H](O)CN(Cc1ccccc1)C(=O)/C=C/C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC001295255123 1063072025 /nfs/dbraw/zinc/07/20/25/1063072025.db2.gz UTXKEUKCBJYMMB-ZVQQDINOSA-N 0 0 451.567 2.700 20 10 JFCDRN CCOc1ccc(N2CCN(C(=O)CN3C(=O)N[C@](C)(c4ccc(C)cc4)C3=O)CC2)cc1 ZINC001295272242 1063096455 /nfs/dbraw/zinc/09/64/55/1063096455.db2.gz HDSFGMWDYSVVAQ-RUZDIDTESA-N 0 0 450.539 2.510 20 10 JFCDRN CCN(CC(C)C)c1nnc(CN2CCCC2=O)n1Cc1ccc(N2CCOCC2)c(F)c1 ZINC001295289094 1063133741 /nfs/dbraw/zinc/13/37/41/1063133741.db2.gz VPRIANBJTAEETB-UHFFFAOYSA-N 0 0 458.582 2.907 20 10 JFCDRN CC(C)NC(=O)C(=O)N1CCN(c2nnc(C(C)C)n2Cc2ccc(N3CCC(C)CC3)cc2)CC1 ZINC001291145351 1063228490 /nfs/dbraw/zinc/22/84/90/1063228490.db2.gz GKRYXLWYTSGFEE-UHFFFAOYSA-N 0 0 495.672 2.859 20 10 JFCDRN C[C@@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@@H](C)C2)n1Cc1ccc(N2CCC(C)CC2)cc1 ZINC001291145680 1063229074 /nfs/dbraw/zinc/22/90/74/1063229074.db2.gz NQYVXNQLTHFMBY-HSALFYBXSA-N 0 0 490.674 2.787 20 10 JFCDRN Cn1ccnc1C(=O)c1ccc(NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)c([N+](=O)[O-])c1 ZINC000742564711 1063308059 /nfs/dbraw/zinc/30/80/59/1063308059.db2.gz RHDLFFVHHZIKCZ-SFHVURJKSA-N 0 0 462.510 2.873 20 10 JFCDRN CCN(CC)c1ccc(Cn2c([C@@H]3CCCOC3)nnc2N2CC[C@@H](S(C)(=O)=O)C2)cc1 ZINC001295414939 1063417981 /nfs/dbraw/zinc/41/79/81/1063417981.db2.gz LUOLKOHFERCYIA-TZIWHRDSSA-N 0 0 461.632 2.690 20 10 JFCDRN CCN(CC)c1ccc(Cn2c(Cc3ccsc3)nnc2N2CCO[C@H](C(=O)NC)C2)cc1 ZINC001295417950 1063422544 /nfs/dbraw/zinc/42/25/44/1063422544.db2.gz AGMYORJNNNFHRY-NRFANRHFSA-N 0 0 468.627 2.776 20 10 JFCDRN CCN(CC)c1ccc(Cn2c(N3CC(=O)N(C)[C@@H](C)C3)nnc2[C@@]2(OC(C)C)CCOC2)cc1 ZINC001295420054 1063431581 /nfs/dbraw/zinc/43/15/81/1063431581.db2.gz VRJQECKEPBIESU-RXFWQSSRSA-N 0 0 484.645 2.880 20 10 JFCDRN COC(=O)CN(Cc1cc(Cl)ccc1O)C(=O)[C@H](COC(C)C)NC(=O)OC(C)(C)C ZINC001295590858 1063636254 /nfs/dbraw/zinc/63/62/54/1063636254.db2.gz QPVIBFSNJPYOPH-INIZCTEOSA-N 0 0 458.939 2.866 20 10 JFCDRN CCN(CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)Cc1ccccc1O)C(=O)OC(C)(C)C ZINC001295846877 1063869331 /nfs/dbraw/zinc/86/93/31/1063869331.db2.gz ZJRFAABMPFERIJ-KRWDZBQOSA-N 0 0 458.563 2.828 20 10 JFCDRN CC[C@@](C)(O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccc(N2CCCC2)cc1 ZINC001291370867 1063896461 /nfs/dbraw/zinc/89/64/61/1063896461.db2.gz FIXDVTOOVLXNBY-AUSIDOKSSA-N 0 0 461.632 2.578 20 10 JFCDRN CC[C@@H](C)[C@@](C)(O)Cn1c(CN2CCCC2=O)nnc1N(C)Cc1ccc(N2CCOCC2)cc1 ZINC001291400689 1063961292 /nfs/dbraw/zinc/96/12/92/1063961292.db2.gz AVNOUFWMZVCBDA-IBVKSMDESA-N 0 0 484.645 2.671 20 10 JFCDRN CC[C@@H](C)c1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1C[C@@H](C)N1CCOCC1 ZINC001291442584 1064018681 /nfs/dbraw/zinc/01/86/81/1064018681.db2.gz HPCZCVQNIQMSFR-NHCUHLMSSA-N 0 0 456.635 2.985 20 10 JFCDRN CC[C@H](C)c1nnc(N2CCC[C@@H](S(C)(=O)=O)C2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001291546357 1064089462 /nfs/dbraw/zinc/08/94/62/1064089462.db2.gz AWZHDOBRGMPQCS-GHTZIAJQSA-N 0 0 461.632 2.690 20 10 JFCDRN CC[C@@H](C)c1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1C[C@H]1CCS(=O)(=O)C1 ZINC001291562826 1064093343 /nfs/dbraw/zinc/09/33/43/1064093343.db2.gz JINLLURGASDQNS-RTBURBONSA-N 0 0 461.632 2.952 20 10 JFCDRN CC[C@H](C)c1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1C[C@@H]1CCS(=O)(=O)C1 ZINC001291562824 1064093373 /nfs/dbraw/zinc/09/33/73/1064093373.db2.gz JINLLURGASDQNS-OALUTQOASA-N 0 0 461.632 2.952 20 10 JFCDRN CC[C@H](C)c1nnc(N2CCCN(S(C)(=O)=O)CC2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001291571891 1064098283 /nfs/dbraw/zinc/09/82/83/1064098283.db2.gz YBJDVQSCWAXORQ-INIZCTEOSA-N 0 0 452.600 2.517 20 10 JFCDRN CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](OC)c1ccccc1Br ZINC001296054236 1064115419 /nfs/dbraw/zinc/11/54/19/1064115419.db2.gz GZWDAFMLKRGUCT-MAUKXSAKSA-N 0 0 452.301 2.838 20 10 JFCDRN Cc1cc(C(=O)NCC(=O)NCc2ccc(N3C[C@@H](C)O[C@@H](C)C3)c(F)c2)ccc1[N+](=O)[O-] ZINC001291755389 1064237694 /nfs/dbraw/zinc/23/76/94/1064237694.db2.gz GTFSWZWUGBAVKG-IYBDPMFKSA-N 0 0 458.490 2.702 20 10 JFCDRN CC[C@@H](C)NC(=O)CN1CCN(c2nnc([C@H]3CCCCO3)n2Cc2ccc(N(C)C)cc2C)CC1 ZINC001291834849 1064411470 /nfs/dbraw/zinc/41/14/70/1064411470.db2.gz AYJYHLAERUHNCS-ZJSXRUAMSA-N 0 0 497.688 2.979 20 10 JFCDRN CC(C)(C)OC(=O)N[C@H](CC(=O)NCc1ccc(N2CCC[C@H](C(N)=O)C2)cc1)C(F)F ZINC001291870939 1064484486 /nfs/dbraw/zinc/48/44/86/1064484486.db2.gz NDGKHAVLKPUURR-DOTOQJQBSA-N 0 0 454.518 2.553 20 10 JFCDRN CCNS(=O)(=O)[C@@H]1CCN(c2nnc(-c3ccc(C)o3)n2Cc2ccc(N(C)C)cc2C)C1 ZINC001296329653 1064627776 /nfs/dbraw/zinc/62/77/76/1064627776.db2.gz KOAYUTCIDXJYBP-HXUWFJFHSA-N 0 0 472.615 2.787 20 10 JFCDRN CCC(CC)NC(=O)c1nnc(N2CC[C@@H](COC)C2)n1Cc1ccc(N2CCOCC2)cc1 ZINC001292055812 1064724965 /nfs/dbraw/zinc/72/49/65/1064724965.db2.gz ONHGMQWEEVDOSO-HXUWFJFHSA-N 0 0 470.618 2.554 20 10 JFCDRN CCC(CC)NC(=O)c1nnc(N2CC[C@@]3(CCC(=O)N3)C2)n1CCCSc1nccs1 ZINC001292069663 1064748199 /nfs/dbraw/zinc/74/81/99/1064748199.db2.gz GOHBXVIFZFZJHW-NRFANRHFSA-N 0 0 477.660 2.694 20 10 JFCDRN COc1ccc(N2CCN(CCNC(=O)Cc3c(C)nn(CC(F)(F)F)c3C)CC2)cc1 ZINC001292281654 1065055897 /nfs/dbraw/zinc/05/58/97/1065055897.db2.gz GFYKGZJBLXUQCQ-UHFFFAOYSA-N 0 0 453.509 2.552 20 10 JFCDRN CC1CCC(NS(=O)(=O)CC(=O)N(Cc2ccc(N(C)C)cc2)C[C@@H]2CCCO2)CC1 ZINC001292382390 1065125711 /nfs/dbraw/zinc/12/57/11/1065125711.db2.gz RARHGUWWVAPRJW-ZNIKRAEXSA-N 0 0 451.633 2.758 20 10 JFCDRN 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AAZLWBFUCAWIJN-ZROIWOOFSA-N 0 0 452.355 2.997 20 10 JFCDRN CC[C@H](C)c1nnc(N(C)[C@@H](C)CS(C)(=O)=O)n1Cc1ccc(N2CCOCC2)c(F)c1 ZINC001291431857 1064012877 /nfs/dbraw/zinc/01/28/77/1064012877.db2.gz WMXVSTRVVGMBHZ-IRXDYDNUSA-N 0 0 467.611 2.685 20 10 JFCDRN CC[C@@H](C)c1nnc(N(C)Cc2ccc(N3CCOCC3)cc2)n1C[C@H](C)N1CCOCC1 ZINC001291442585 1064018654 /nfs/dbraw/zinc/01/86/54/1064018654.db2.gz HPCZCVQNIQMSFR-RTWAWAEBSA-N 0 0 456.635 2.985 20 10 JFCDRN CC[C@H](C)c1nnc(N2CCC3(CC2)NC(=O)N(C)C3=O)n1Cc1ccc(N(C)C)c(F)c1 ZINC001291521873 1064073576 /nfs/dbraw/zinc/07/35/76/1064073576.db2.gz UVIFCYMNNQGYQW-HNNXBMFYSA-N 0 0 457.554 2.566 20 10 JFCDRN CC[C@@H](C)c1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1C[C@@H]1CCS(=O)(=O)C1 ZINC001291562823 1064093362 /nfs/dbraw/zinc/09/33/62/1064093362.db2.gz JINLLURGASDQNS-MOPGFXCFSA-N 0 0 461.632 2.952 20 10 JFCDRN CC[C@H](C)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc2c(c1)CCCN2C ZINC001291720139 1064226980 /nfs/dbraw/zinc/22/69/80/1064226980.db2.gz NQWQCANCOHBREI-PGRDOPGGSA-N 0 0 490.674 2.524 20 10 JFCDRN CC(C)(C)OC(=O)NCC(F)(F)CC(=O)NCc1ccc(N2CCC[C@@H](C(N)=O)C2)cc1 ZINC001291871868 1064485091 /nfs/dbraw/zinc/48/50/91/1064485091.db2.gz NJLYRNYKFAELHD-MRXNPFEDSA-N 0 0 454.518 2.555 20 10 JFCDRN CCNC(=O)N1CCN(c2nnc([C@H]3CCCCO3)n2Cc2ccc(N(C)C)c(F)c2)CC1 ZINC001296315948 1064595882 /nfs/dbraw/zinc/59/58/82/1064595882.db2.gz WWNYRNQZXHPGCN-HXUWFJFHSA-N 0 0 459.570 2.625 20 10 JFCDRN COC(=O)N(C)c1ccc(NC(=O)/C=C\C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC001292079250 1064762332 /nfs/dbraw/zinc/76/23/32/1064762332.db2.gz BZPYIYGGTUBZMW-SEYXRHQNSA-N 0 0 452.511 2.741 20 10 JFCDRN CCC(CC)NC(=O)c1nnc(N2CCCN(C(C)=O)CC2)n1Cc1ccc(N(C)C)c(F)c1 ZINC001292105591 1064799517 /nfs/dbraw/zinc/79/95/17/1064799517.db2.gz MJWIXQIJGATTPC-UHFFFAOYSA-N 0 0 473.597 2.509 20 10 JFCDRN CC[C@]1(C)CC[C@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)Cc2ccccc2O)O1 ZINC001292300390 1065071432 /nfs/dbraw/zinc/07/14/32/1065071432.db2.gz MZELMGCJQNGHHP-QLVMHMETSA-N 0 0 451.593 2.578 20 10 JFCDRN COc1ccc(N2CCC(NC(=O)c3ccc(NCCN4CCOCC4)c(F)c3)CC2)cc1 ZINC001292593803 1065314285 /nfs/dbraw/zinc/31/42/85/1065314285.db2.gz IUNWMOOREHWDFE-UHFFFAOYSA-N 0 0 456.562 2.977 20 10 JFCDRN CCc1nnc(N(C)Cc2nc(CCOC)no2)n1Cc1ccc(N2CCSCC2)cc1 ZINC001292842752 1065573762 /nfs/dbraw/zinc/57/37/62/1065573762.db2.gz CKHDWJXTMOAKDD-UHFFFAOYSA-N 0 0 457.604 2.650 20 10 JFCDRN CCc1nnc(N2CCC(NC(=O)C(C)C)CC2)n1Cc1ccc(N2CCOCC2)c(F)c1 ZINC001292977181 1065656885 /nfs/dbraw/zinc/65/68/85/1065656885.db2.gz BJTBGUGTLGPKFH-UHFFFAOYSA-N 0 0 458.582 2.606 20 10 JFCDRN CCc1nnc(N2CCCC[C@H](S(C)(=O)=O)C2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001293061225 1065715504 /nfs/dbraw/zinc/71/55/04/1065715504.db2.gz XSJRTUPIHWOAKA-QFIPXVFZSA-N 0 0 475.659 2.501 20 10 JFCDRN CCc1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1CC[C@@H](C(F)F)N1CCOCC1 ZINC001293066282 1065717736 /nfs/dbraw/zinc/71/77/36/1065717736.db2.gz GLXALJAYBXROGS-NRFANRHFSA-N 0 0 478.588 2.922 20 10 JFCDRN CC[C@@H]1C(=O)NCCN1c1nnc([C@H]2OCC[C@H]2COC)n1Cc1ccc(N(CC)CC)cc1 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/nfs/dbraw/zinc/47/92/27/1066479227.db2.gz YMWZAGVUBGEGLV-UHFFFAOYSA-N 0 0 453.518 2.674 20 10 JFCDRN CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(N3CCC(C(N)=O)CC3)c2)c1 ZINC001265350018 1059832569 /nfs/dbraw/zinc/83/25/69/1059832569.db2.gz WUTIYVIRCMSNJB-UHFFFAOYSA-N 0 0 458.584 2.671 20 10 JFCDRN COc1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)ccc1[N+](=O)[O-] ZINC000725945536 1060010157 /nfs/dbraw/zinc/01/01/57/1060010157.db2.gz HZGUNSMNXCRKNG-UHFFFAOYSA-N 0 0 487.490 2.698 20 10 JFCDRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1cc(OC)ccc1OC ZINC000726435962 1060010805 /nfs/dbraw/zinc/01/08/05/1060010805.db2.gz ZVDLYFHPAZWQFJ-UHFFFAOYSA-N 0 0 483.572 2.956 20 10 JFCDRN Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 ZINC000726431128 1060011398 /nfs/dbraw/zinc/01/13/98/1060011398.db2.gz NRAUACXEMJXNRU-VXGBXAGGSA-N 0 0 484.326 2.931 20 10 JFCDRN COc1ccc(NC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)cc1-n1nnnc1C ZINC000726512252 1060011750 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/nfs/dbraw/zinc/10/84/24/1063108424.db2.gz GBQXYSRMVFIPOV-QZTJIDSGSA-N 0 0 478.688 2.726 20 10 JFCDRN C[C@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@@H](C)C2)n1Cc1ccc(N2CCC(C)CC2)cc1 ZINC001291145681 1063229028 /nfs/dbraw/zinc/22/90/28/1063229028.db2.gz NQYVXNQLTHFMBY-ZCNNSNEGSA-N 0 0 490.674 2.787 20 10 JFCDRN C[C@@H](NS(C)(=O)=O)c1nnc(N2C[C@@H](C)O[C@@H](C3CC3)C2)n1CCCSc1nccs1 ZINC001291206791 1063371223 /nfs/dbraw/zinc/37/12/23/1063371223.db2.gz BOGWQYIFJTXTCZ-IIAWOOMASA-N 0 0 486.689 2.531 20 10 JFCDRN CCN(CC)c1ccc(Cn2c(-c3cccnc3)nnc2N2C[C@@H](CC(=O)OC)[C@H](O)C2)cc1 ZINC001295413345 1063412355 /nfs/dbraw/zinc/41/23/55/1063412355.db2.gz OFBJPRQVPXRYPX-IFMALSPDSA-N 0 0 464.570 2.595 20 10 JFCDRN CCN(CC)c1ccc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCC(C)CC2)cc1 ZINC001295419862 1063430488 /nfs/dbraw/zinc/43/04/88/1063430488.db2.gz KCPXEKZHWJFRSR-QFIPXVFZSA-N 0 0 490.674 2.742 20 10 JFCDRN CCN(CC)c1ccc(Cn2c([C@H]3OCC[C@H]3COC)nnc2N2CCC(C(=O)NC)CC2)cc1 ZINC001295420765 1063435820 /nfs/dbraw/zinc/43/58/20/1063435820.db2.gz BVSFTUJSCPKEGO-GMAHTHKFSA-N 0 0 484.645 2.859 20 10 JFCDRN C[C@H]1CN(c2nnc(CNC(=O)c3cccs3)n2CCCSc2nccs2)CC(=O)N1C ZINC001291278504 1063595964 /nfs/dbraw/zinc/59/59/64/1063595964.db2.gz XGBGREJFXAKOIH-AWEZNQCLSA-N 0 0 491.668 2.575 20 10 JFCDRN C[C@H]1N(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCSc2nccs2)CCOC1(C)C ZINC001291318947 1063755943 /nfs/dbraw/zinc/75/59/43/1063755943.db2.gz QCAQKSDHZZXQIL-HUUCEWRRSA-N 0 0 471.674 2.823 20 10 JFCDRN CC[C@](C)(O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)Cc1ccc(N2CCCC2)cc1 ZINC001291370868 1063896855 /nfs/dbraw/zinc/89/68/55/1063896855.db2.gz FIXDVTOOVLXNBY-CVDCTZTESA-N 0 0 461.632 2.578 20 10 JFCDRN CC[C@](C)(O)Cn1c(N2CCN(c3ccc(OC)c(F)c3)CC2)nnc1[C@@]1(OC(C)C)CCOC1 ZINC001291379873 1063915369 /nfs/dbraw/zinc/91/53/69/1063915369.db2.gz GYYVZPZDUCGGMU-LOSJGSFVSA-N 0 0 491.608 2.954 20 10 JFCDRN CCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCOc1ccccc1Br ZINC001296054949 1064116437 /nfs/dbraw/zinc/11/64/37/1064116437.db2.gz ODJISTYHYIMCAO-HNNXBMFYSA-N 0 0 452.301 2.920 20 10 JFCDRN CC(=O)Nc1ccc(N2C[C@H](C(=O)NCc3ccc(N4CCSCC4)cc3)CC2=O)cc1 ZINC001291629826 1064173410 /nfs/dbraw/zinc/17/34/10/1064173410.db2.gz UYGMCPHJKWZNBP-LJQANCHMSA-N 0 0 452.580 2.868 20 10 JFCDRN CC[C@H](C)c1nnc(N2CCN(CCOC)C(=O)C2)n1Cc1ccc(N2CCSCC2)cc1 ZINC001291643447 1064194525 /nfs/dbraw/zinc/19/45/25/1064194525.db2.gz PESZEPGSOHPSDU-IBGZPJMESA-N 0 0 472.659 2.688 20 10 JFCDRN CC[C@H](C)NC(=O)CCn1c([C@@H]2CCCOC2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001291817467 1064349352 /nfs/dbraw/zinc/34/93/52/1064349352.db2.gz GVQQYGSTAZNCGP-RBUKOAKNSA-N 0 0 488.608 2.951 20 10 JFCDRN CC[C@@H](C)NC(=O)CCn1c([C@H]2CCCOC2)nnc1N1CCN(c2ccc(OC)c(F)c2)CC1 ZINC001291817465 1064349382 /nfs/dbraw/zinc/34/93/82/1064349382.db2.gz GVQQYGSTAZNCGP-MOPGFXCFSA-N 0 0 488.608 2.951 20 10 JFCDRN CCC(CC)NC(=O)c1nnc(N(C)Cc2cnn(C)c2)n1Cc1ccc(N(C)C)cc1C ZINC001292000522 1064619226 /nfs/dbraw/zinc/61/92/26/1064619226.db2.gz USLACJYWQOLGMT-UHFFFAOYSA-N 0 0 452.607 2.989 20 10 JFCDRN COC(=O)N(C)c1ccc(NC(=O)/C=C/C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC001292079249 1064762321 /nfs/dbraw/zinc/76/23/21/1064762321.db2.gz BZPYIYGGTUBZMW-OUKQBFOZSA-N 0 0 452.511 2.741 20 10 JFCDRN COc1ccc(N2CCN(CCNC(=O)c3ccc(NC(=O)OC(C)(C)C)nc3)CC2)cc1 ZINC001292282684 1065056204 /nfs/dbraw/zinc/05/62/04/1065056204.db2.gz NMCFAGLYPLAFBV-UHFFFAOYSA-N 0 0 455.559 2.989 20 10 JFCDRN CC[C@]1(C)CC[C@@H](Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)Cc2ccccc2O)O1 ZINC001292300388 1065071489 /nfs/dbraw/zinc/07/14/89/1065071489.db2.gz MZELMGCJQNGHHP-LDBYXDLTSA-N 0 0 451.593 2.578 20 10 JFCDRN CCc1nc(CN(C)c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(N(C)C)cc2C)cs1 ZINC001292720401 1065480738 /nfs/dbraw/zinc/48/07/38/1065480738.db2.gz HBXOGNNKTFIJQR-INIZCTEOSA-N 0 0 491.687 2.966 20 10 JFCDRN CC(=O)N1CCN(C(=O)CCNC(=O)c2ccccc2N=Nc2ccc(N(C)C)cc2)CC1 ZINC001293063599 1065716694 /nfs/dbraw/zinc/71/66/94/1065716694.db2.gz SYLLRSHRBQOWEU-UHFFFAOYSA-N 0 0 450.543 2.979 20 10 JFCDRN CCc1nnc(N2CCCN(c3ccc(OC)cc3)CC2)n1C[C@H](C(C)C)N1CCOCC1 ZINC001293066676 1065718467 /nfs/dbraw/zinc/71/84/67/1065718467.db2.gz QONUKJWIHGLGOM-HSZRJFAPSA-N 0 0 456.635 2.923 20 10 JFCDRN COC(=O)CCc1ccc(NC(=O)/C=C/C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC001293134619 1065785970 /nfs/dbraw/zinc/78/59/70/1065785970.db2.gz IQYLBYRFYURWNB-OUKQBFOZSA-N 0 0 451.523 2.644 20 10 JFCDRN CC[C@H]1CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCSc1nccs1 ZINC001293435704 1066005852 /nfs/dbraw/zinc/00/58/52/1066005852.db2.gz KVYVXSUSLHYBIP-HOTGVXAUSA-N 0 0 486.689 2.629 20 10 JFCDRN CC[C@@H]1CN(c2nnc([C@@H](C)OCCOC)n2Cc2ccc(N3CCOCC3)cc2)C[C@H](C)O1 ZINC001293524637 1066045917 /nfs/dbraw/zinc/04/59/17/1066045917.db2.gz NTJONLXMYJLHJR-MIZPHKNDSA-N 0 0 473.618 2.891 20 10 JFCDRN C[C@@H](C(=O)NC[C@H](NC(=O)OC(C)(C)C)c1ccc(N(C)C)cc1)n1nnnc1C(C)(C)C ZINC001293793966 1066302305 /nfs/dbraw/zinc/30/23/05/1066302305.db2.gz UYCNBZDDJWVRBO-YJBOKZPZSA-N 0 0 459.595 2.980 20 10 JFCDRN CCC[C@@H](C)C(=O)NCCn1c(-c2cnn(C)c2)nnc1N1CCCN(c2ccc(OC)cc2)CC1 ZINC001293857274 1066364916 /nfs/dbraw/zinc/36/49/16/1066364916.db2.gz TWIYKTKYQKIEIM-HXUWFJFHSA-N 0 0 494.644 2.956 20 10 JFCDRN CC[C@](C)(CCCNC(=O)/C=C\C(=O)N1CCN(c2ccc(OC)cc2)CC1)C1OCCO1 ZINC001294060047 1066532762 /nfs/dbraw/zinc/53/27/62/1066532762.db2.gz VQXHKMIERUGBQG-VBKSFVIKSA-N 0 0 459.587 2.586 20 10 JFCDRN COC(=O)[C@H]1CCC[C@H](C(=O)NCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)C1 ZINC001264770909 1059669147 /nfs/dbraw/zinc/66/91/47/1059669147.db2.gz PQICQXFXLAMWOM-OALUTQOASA-N 0 0 455.534 2.538 20 10 JFCDRN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCOc4cc(N(C)C)ccc43)cc2)C[C@H](C)O1 ZINC001265457747 1059864635 /nfs/dbraw/zinc/86/46/35/1059864635.db2.gz UKJHFUNWDQSVLR-CALCHBBNSA-N 0 0 459.568 2.590 20 10 JFCDRN CCCCS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(OC(F)F)cc2)C1 ZINC001265564927 1059887701 /nfs/dbraw/zinc/88/77/01/1059887701.db2.gz WSFJFWFNAVPXEL-APWZRJJASA-N 0 0 459.559 2.967 20 10 JFCDRN Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)NCc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 ZINC000726431126 1060011018 /nfs/dbraw/zinc/01/10/18/1060011018.db2.gz NRAUACXEMJXNRU-RYUDHWBXSA-N 0 0 484.326 2.931 20 10 JFCDRN O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000726565935 1060012187 /nfs/dbraw/zinc/01/21/87/1060012187.db2.gz IHFQBZPVFBNGJY-UHFFFAOYSA-N 0 0 474.420 2.577 20 10 JFCDRN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NC1CCN(c2ccc(OC(F)F)cc2)CC1 ZINC000726565291 1060012319 /nfs/dbraw/zinc/01/23/19/1060012319.db2.gz KOWRBWWMTFNDOK-UHFFFAOYSA-N 0 0 476.436 2.707 20 10 JFCDRN COc1ccc(N2CCC(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000726594685 1060012813 /nfs/dbraw/zinc/01/28/13/1060012813.db2.gz VPHKFWYVRNZNMR-UHFFFAOYSA-N 0 0 489.598 2.620 20 10 JFCDRN Cc1nn(CCC(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)c1[N+](=O)[O-] ZINC000726648163 1060014029 /nfs/dbraw/zinc/01/40/29/1060014029.db2.gz FYIVNOCFFCZHDK-UHFFFAOYSA-N 0 0 476.445 2.756 20 10 JFCDRN CCc1cc(NCc2ccc(N3CCS(=O)(=O)CC3)cc2)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000726968232 1060014277 /nfs/dbraw/zinc/01/42/77/1060014277.db2.gz GHIDUFXTLPXEMY-UHFFFAOYSA-N 0 0 467.551 2.883 20 10 JFCDRN CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)N2CCCN(c3ccc(OC)cc3)CC2)C1 ZINC000728467827 1060021416 /nfs/dbraw/zinc/02/14/16/1060021416.db2.gz UQSPZHXTJMZCKD-QHCPKHFHSA-N 0 0 450.539 2.932 20 10 JFCDRN COc1ccc(N2CCN(CCNC(=O)CCN3C(=S)N=NC3c3ccc(C)cc3)CC2)cc1 ZINC000729347253 1060025484 /nfs/dbraw/zinc/02/54/84/1060025484.db2.gz MHZCYHRBIQWZOZ-UHFFFAOYSA-N 0 0 480.638 2.879 20 10 JFCDRN COc1ccc(N2CCN(C(=O)C[S@](=O)Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 ZINC000729875636 1060026907 /nfs/dbraw/zinc/02/69/07/1060026907.db2.gz LLEVQXKCCWNBIY-JGCGQSQUSA-N 0 0 474.970 2.996 20 10 JFCDRN CC(=O)N(C)C1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CC(=O)N(C)C)CC1 ZINC001286842453 1061113754 /nfs/dbraw/zinc/11/37/54/1061113754.db2.gz VYEFSGALRASVJA-UHFFFAOYSA-N 0 0 477.613 2.888 20 10 JFCDRN C[C@@H]([C@H](C)S(C)(=O)=O)N(C)c1nnc(Cc2ccncc2)n1Cc1ccc2c(c1)CCCN2C ZINC001286974367 1061768030 /nfs/dbraw/zinc/76/80/30/1061768030.db2.gz DSZKNXTXGSAIIK-OALUTQOASA-N 0 0 482.654 2.952 20 10 JFCDRN C[C@H]([C@@H](C)S(C)(=O)=O)N(C)c1nnc(Cc2ccncc2)n1Cc1ccc2c(c1)CCCN2C ZINC001286974369 1061768124 /nfs/dbraw/zinc/76/81/24/1061768124.db2.gz DSZKNXTXGSAIIK-RTBURBONSA-N 0 0 482.654 2.952 20 10 JFCDRN CC(C)(C)C(=O)N[C@@H]1CCCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCSc2nccs2)C1 ZINC001286979795 1061807316 /nfs/dbraw/zinc/80/73/16/1061807316.db2.gz BTWCSFVSQNUVGE-CVEARBPZSA-N 0 0 491.687 2.999 20 10 JFCDRN CC(C)(C)c1nnc(N2CCC(S(C)(=O)=O)CC2)n1Cc1ccc(N2CCC(CO)CC2)cc1 ZINC001287003171 1061920811 /nfs/dbraw/zinc/92/08/11/1061920811.db2.gz UROPYRFQEVUJTK-UHFFFAOYSA-N 0 0 489.686 2.846 20 10 JFCDRN CCCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(N2CCC(C)CC2)cc1 ZINC001294442017 1061992401 /nfs/dbraw/zinc/99/24/01/1061992401.db2.gz MXIHWLSOVLFRLH-JOCHJYFZSA-N 0 0 490.674 2.742 20 10 JFCDRN 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