smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3 ZINC000038238400 205040385 /nfs/dbraw/zinc/04/03/85/205040385.db2.gz YDWFTGNATPRSQH-LJQANCHMSA-N 0 3 364.489 4.717 1 0 FJAFHN O=C(N[C@H](CCN1CCCCC1)c1ccc(Cl)cc1)c1ccccc1 ZINC000045300369 205120173 /nfs/dbraw/zinc/12/01/73/205120173.db2.gz LVFGABPIBKLJIV-HXUWFJFHSA-N 0 3 356.897 4.687 1 0 FJAFHN N[C@@H](c1csc(Nc2ccc(C(F)(F)F)cn2)n1)C1CCCCC1 ZINC000061908205 205288911 /nfs/dbraw/zinc/28/89/11/205288911.db2.gz GGBWRHFKVKLPNQ-CQSZACIVSA-N 0 3 356.417 4.881 3 0 FJAFHN Cc1nnc(C2CC2)n1-c1ccc(Cl)cc1[C@@H](N)c1ccccc1Cl ZINC000148890257 206141000 /nfs/dbraw/zinc/14/10/00/206141000.db2.gz JLVMAEWBWUMRKB-SFHVURJKSA-N 0 3 373.287 4.808 1 0 FJAFHN Cc1ccc(OC(=O)[C@H]2[C@H]3CC[C@@H](C[C@@H]2c2ccc(Cl)cc2)N3C)cc1 ZINC000169365750 206253040 /nfs/dbraw/zinc/25/30/40/206253040.db2.gz QGPBRSDGYQTSKG-OYNPSCLESA-N 0 3 369.892 4.820 1 0 FJAFHN O=C1c2cccc(F)c2CC[C@H]1C1CCN(CCc2ccccc2)CC1 ZINC000013734321 211055265 /nfs/dbraw/zinc/05/52/65/211055265.db2.gz TYTUURCCMHKELI-IBGZPJMESA-N 0 3 351.465 4.526 1 0 FJAFHN Clc1ccc2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2c1 ZINC000096282680 222111317 /nfs/dbraw/zinc/11/13/17/222111317.db2.gz JWMNDJKJQTZJKT-UHFFFAOYSA-N 0 3 355.869 4.748 1 0 FJAFHN CN1CC[C@@]2(CCCCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1 ZINC000096927291 222140973 /nfs/dbraw/zinc/14/09/73/222140973.db2.gz GDNOHCHHQSYSDA-GOTSBHOMSA-N 0 3 351.490 4.530 1 0 FJAFHN c1ccc2[n-]c(Oc3ccc(OCCC[NH+]4CCCCC4)cc3)nc2c1 ZINC000040919265 581091980 /nfs/dbraw/zinc/09/19/80/581091980.db2.gz ODJODTWJYGPSFX-UHFFFAOYSA-N 0 3 351.450 4.610 1 0 FJAFHN N[C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccccn2)n1 ZINC000061905706 212026815 /nfs/dbraw/zinc/02/68/15/212026815.db2.gz RCUGVTFZYXHGFK-ZDUSSCGKSA-N 0 3 364.396 4.543 3 0 FJAFHN Cc1nc2cccc(F)c2c(N)c1CS[C@@]1(C(F)(F)F)CCCO1 ZINC000013864117 204555827 /nfs/dbraw/zinc/55/58/27/204555827.db2.gz BOGDGZBEROWVBB-OAHLLOKOSA-N 0 3 360.376 4.567 1 0 FJAFHN Cc1nc2cc(-c3ccco3)nn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000035967113 204999436 /nfs/dbraw/zinc/99/94/36/204999436.db2.gz TWKSRTMSUZOWTE-UHFFFAOYSA-N 0 3 373.243 4.730 1 0 FJAFHN COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)s1 ZINC000064437131 205299479 /nfs/dbraw/zinc/29/94/79/205299479.db2.gz FAKYYWUMXNCJOE-SJLPKXTDSA-N 0 3 363.910 4.713 1 0 FJAFHN CN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cccc(F)c32)CC1(C)C ZINC000022938076 211370363 /nfs/dbraw/zinc/37/03/63/211370363.db2.gz BEBKQEVGPRNSGI-AZUAARDMSA-N 0 3 356.460 4.568 1 0 FJAFHN Cc1nc2cccc(F)c2c(N)c1CS[C@]1(C(F)(F)F)CCCO1 ZINC000013864118 211063242 /nfs/dbraw/zinc/06/32/42/211063242.db2.gz BOGDGZBEROWVBB-HNNXBMFYSA-N 0 3 360.376 4.567 1 0 FJAFHN Cc1cc(N)c2cc(NC(=O)/C=C/c3ccccc3C(F)(F)F)ccc2n1 ZINC000013448048 211034375 /nfs/dbraw/zinc/03/43/75/211034375.db2.gz VALGCIZQXXKDDI-RMKNXTFCSA-N 0 3 371.362 4.796 1 0 FJAFHN CC(=O)C[C@@H]1c2ccccc2N=C(n2ccnc2)N1c1ccc(Cl)cc1 ZINC000103176583 132236950 /nfs/dbraw/zinc/23/69/50/132236950.db2.gz UEWXQPJOKRHBNJ-LJQANCHMSA-N 0 3 364.836 4.613 1 0 FJAFHN c1c(CN2CCN(c3ccccc3)CC2)c2ccccc2n1-c1ccccc1 ZINC000103265623 132237194 /nfs/dbraw/zinc/23/71/94/132237194.db2.gz BKPIXRLXLDCBJM-UHFFFAOYSA-N 0 3 367.496 4.953 1 0 FJAFHN Cc1cc(N2CCc3cc(Br)ccc3C2)c2ccccc2n1 ZINC000071341039 136138852 /nfs/dbraw/zinc/13/88/52/136138852.db2.gz ZNVWUCYUAVERRR-UHFFFAOYSA-N 0 3 353.263 4.868 1 0 FJAFHN CN(C)CCN(C)Cc1ccccc1Sc1cccc2ccccc21 ZINC000019801851 521748350 /nfs/dbraw/zinc/74/83/50/521748350.db2.gz FGNAPWDGOUVUBN-UHFFFAOYSA-N 0 3 350.531 4.984 3 0 FJAFHN COC(=O)[C@H](c1cccc(Cl)c1)[C@H]1CCCCN1Cc1ccccc1 ZINC000064251786 212037471 /nfs/dbraw/zinc/03/74/71/212037471.db2.gz QUIVXFJDADACBW-WOJBJXKFSA-N 0 3 357.881 4.651 1 0 in-vivo FJAFHN CCC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H]1CCC[C@@H]1N1CCCC1 ZINC000028238211 204878073 /nfs/dbraw/zinc/87/80/73/204878073.db2.gz NRVOCEKOSKQIOD-IRXDYDNUSA-N 0 3 355.309 4.753 1 0 FJAFHN O[C@]1(c2ccco2)CCN2C[C@@H]3c4ccccc4CCc4cccc(c43)[C@H]2C1 ZINC000169319892 206250944 /nfs/dbraw/zinc/25/09/44/206250944.db2.gz PVIODKKKZGSADP-TZBSWOFLSA-N 0 3 371.480 4.548 1 0 FJAFHN O=C(Nc1ccccc1)C1CCN(Cc2ccc3cc(F)ccc3c2)CC1 ZINC000029123495 211505312 /nfs/dbraw/zinc/50/53/12/211505312.db2.gz KIBJRAQKTXFONV-UHFFFAOYSA-N 0 3 362.448 4.830 1 0 FJAFHN CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2CCOCc1ccccc1 ZINC000013475625 211036124 /nfs/dbraw/zinc/03/61/24/211036124.db2.gz LTDBLGLPNBHRHX-VWNXMTODSA-N 0 3 365.517 4.523 1 0 FJAFHN Cc1cccc(-c2cccn([C@H](CN3CCCC3)c3ccccc3)c2=O)c1 ZINC000013436654 211034654 /nfs/dbraw/zinc/03/46/54/211034654.db2.gz YIPXKVDHHLNWTL-HSZRJFAPSA-N 0 3 358.485 4.509 1 0 FJAFHN O=C1Nc2cccc3c2[C@]1(CCCCN1CCc2sccc2C1)CCC3 ZINC000002007270 210377396 /nfs/dbraw/zinc/37/73/96/210377396.db2.gz PSWCYJDXBLJOMH-QFIPXVFZSA-N 0 3 366.530 4.503 1 0 FJAFHN CC(C)CCC(=O)CC[C@]1(C)[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C ZINC000004214665 204127038 /nfs/dbraw/zinc/12/70/38/204127038.db2.gz JZFZEWWOIOYBTQ-YTFSRNRJSA-N 0 3 357.538 4.702 1 0 in-man FJAFHN CCc1ccccc1NC(=O)NC1C[C@H]2CC[C@@H](C1)N2Cc1cccs1 ZINC000004886429 204173026 /nfs/dbraw/zinc/17/30/26/204173026.db2.gz FXZKPMWWWRDVCA-AYHJJNSGSA-N 0 3 369.534 4.628 3 0 FJAFHN Clc1ccc(C2=CCc3ccc(Cl)cc3N=C2N2CCNCC2)cc1 ZINC000040503881 205072352 /nfs/dbraw/zinc/07/23/52/205072352.db2.gz KHANFSCNEHKVKC-UHFFFAOYSA-N 0 3 372.299 4.568 1 0 FJAFHN Cc1cc(NCC(=O)Nc2cc(Cl)ccc2Cl)c2ccccc2n1 ZINC000045366432 205121829 /nfs/dbraw/zinc/12/18/29/205121829.db2.gz IWAFCNWFYVNFOJ-UHFFFAOYSA-N 0 3 360.244 4.901 1 0 FJAFHN CN1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccc4ccccc4c3c12 ZINC000013741139 211056017 /nfs/dbraw/zinc/05/60/17/211056017.db2.gz HPUSLEQBUFQORT-BVZFJXPGSA-N 0 3 368.480 4.963 1 0 FJAFHN COc1ccc2c(c1)CC[C@@H](CCN1CCC(c3ccccc3)CC1)C2=O ZINC000013588377 211041592 /nfs/dbraw/zinc/04/15/92/211041592.db2.gz HRMMILVLHGLQCI-FQEVSTJZSA-N 0 3 363.501 4.710 1 0 FJAFHN Fc1ccc(CCN2CCC3(C=Cc4cc(F)ccc4O3)CC2)c(F)c1 ZINC000013472077 211035648 /nfs/dbraw/zinc/03/56/48/211035648.db2.gz HTKIFNUUHOERMF-UHFFFAOYSA-N 0 3 359.391 4.587 1 0 FJAFHN CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3 ZINC000066074347 221239086 /nfs/dbraw/zinc/23/90/86/221239086.db2.gz FVKWMLJXSQTSBS-LJQANCHMSA-N 0 3 355.453 4.663 1 0 FJAFHN c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccncc3)CO2)cc1 ZINC000071317161 221341849 /nfs/dbraw/zinc/34/18/49/221341849.db2.gz KGHAHWPNNYYHEX-GOTSBHOMSA-N 0 3 358.485 4.551 1 0 FJAFHN Fc1ccc(SCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000073239724 136149917 /nfs/dbraw/zinc/14/99/17/136149917.db2.gz QEVFANOTWOZMFN-UHFFFAOYSA-N 0 3 364.917 4.784 1 0 FJAFHN Clc1ccc2c(c1)nccc2NCCCN1CCc2ccccc2C1 ZINC000064573631 212040557 /nfs/dbraw/zinc/04/05/57/212040557.db2.gz CJHQOXVRJMZKRI-UHFFFAOYSA-N 0 3 351.881 4.749 1 0 FJAFHN COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccc(Cl)cc1 ZINC000064379442 212037874 /nfs/dbraw/zinc/03/78/74/212037874.db2.gz SUYRDAUAEDYGHW-WOJBJXKFSA-N 0 3 357.881 4.651 1 0 in-vivo FJAFHN CCCc1cc(CCc2nc3c(o2)c(Cl)ccc3Cl)c(=O)[nH]c1C ZINC000005883392 204230193 /nfs/dbraw/zinc/23/01/93/204230193.db2.gz UUNRTTUYSMGSQR-UHFFFAOYSA-N 0 3 365.260 4.869 1 0 FJAFHN CC(C)CCN1CCc2nc(-c3ccccc3)c3c(c2C1)CO[C@H](C)C3 ZINC000007991977 204313787 /nfs/dbraw/zinc/31/37/87/204313787.db2.gz AIXQLNDNGJLHFO-QGZVFWFLSA-N 0 3 350.506 4.614 1 0 FJAFHN N[C@H](c1csc(Nc2ccc(C(F)(F)F)cn2)n1)C1CCCCC1 ZINC000061908206 205290001 /nfs/dbraw/zinc/29/00/01/205290001.db2.gz GGBWRHFKVKLPNQ-AWEZNQCLSA-N 0 3 356.417 4.881 3 0 FJAFHN c1cc2c(NC3CCN(Cc4ccccc4)CC3)nc3ccsc3n2c1 ZINC000169329275 206251738 /nfs/dbraw/zinc/25/17/38/206251738.db2.gz UXSALLQHLMCUCB-UHFFFAOYSA-N 0 3 362.502 4.626 1 0 FJAFHN CC(C)(C)[C@]1(O)CC[C@H]2c3cccc4c3[C@@H](CN2C1)c1ccccc1CC4 ZINC000169343283 206252038 /nfs/dbraw/zinc/25/20/38/206252038.db2.gz UAIWUOYHTCHUPM-HWBMXIPRSA-N 0 3 361.529 4.845 1 0 FJAFHN CCCCN1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3ccccc3c12 ZINC000013741145 211056989 /nfs/dbraw/zinc/05/69/89/211056989.db2.gz NFMMEMGJUAQARN-UUOWRZLLSA-N 0 3 360.501 4.980 1 0 FJAFHN CC(C)(C)CCN1CCC[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000066166567 221242468 /nfs/dbraw/zinc/24/24/68/221242468.db2.gz NTUDVDVWUJGHJL-INIZCTEOSA-N 0 3 357.325 4.624 1 0 FJAFHN CNc1nc2cc3c(cc2s1)C[C@@H]1[C@@H]2CCCC[C@]32CCN1CCCF ZINC000071316560 221341235 /nfs/dbraw/zinc/34/12/35/221341235.db2.gz YGQWFAZFHVPQCH-RRMPHLOHSA-N 0 3 373.541 4.756 1 0 FJAFHN CC(C)(N)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1 ZINC000072118804 221408350 /nfs/dbraw/zinc/40/83/50/221408350.db2.gz WDLADOAVWBKUSG-UHFFFAOYSA-N 0 3 367.802 4.951 1 0 FJAFHN Clc1ccccc1[C@H]1CC[C@H](N2CCN(c3ccccn3)CC2)CC1 ZINC000100085747 132232062 /nfs/dbraw/zinc/23/20/62/132232062.db2.gz QSUQNNQRYGZRHL-HDICACEKSA-N 0 3 355.913 4.583 1 0 FJAFHN O=C1C[C@H](c2ccc(Cl)cc2)N(Cc2ccccc2)[C@@H]2CCCC[C@@H]2N1 ZINC000096929572 222142240 /nfs/dbraw/zinc/14/22/40/222142240.db2.gz FLOVARDSPJUOHV-PWRODBHTSA-N 0 3 368.908 4.714 1 0 FJAFHN CCc1c(C)nc2ccccc2c1Nc1ccc(N2CCN(C)CC2)cc1 ZINC000053228274 536071508 /nfs/dbraw/zinc/07/15/08/536071508.db2.gz YEGLCEJPSSYEQE-UHFFFAOYSA-N 0 3 360.505 4.601 1 0 FJAFHN COc1cc2c(cc1OC)[C@@H](Cc1ccc(-c3ccccc3)cc1)NCC2 ZINC000040567183 205071724 /nfs/dbraw/zinc/07/17/24/205071724.db2.gz TWQRQCHZCOBGHG-JOCHJYFZSA-N 0 3 359.469 4.800 1 0 FJAFHN Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(C(F)(F)F)c1 ZINC000043071920 205099992 /nfs/dbraw/zinc/09/99/92/205099992.db2.gz GEYZUIQCDURJOF-HIFRSBDPSA-N 0 3 373.369 4.534 1 0 FJAFHN Oc1cccc([C@@H](Cc2ccccc2)N2CCN(C3CCCCC3)CC2)c1 ZINC000169317910 206249901 /nfs/dbraw/zinc/24/99/01/206249901.db2.gz LGLGIHXESONYFR-XMMPIXPASA-N 0 3 364.533 4.626 1 0 FJAFHN CCN(Cc1ccccc1)Cc1ccccc1C(=O)N(C)c1ccccc1 ZINC000013862495 211064403 /nfs/dbraw/zinc/06/44/03/211064403.db2.gz JIBPVCGAGDZNGL-UHFFFAOYSA-N 0 3 358.485 4.985 1 0 FJAFHN CN(C)Cc1ccc2n1Cc1ccccc1S[C@@H]2c1ccc(F)cc1 ZINC000013799832 211059678 /nfs/dbraw/zinc/05/96/78/211059678.db2.gz BNYCBMXEHRYBIC-OAQYLSRUSA-N 0 3 352.478 4.932 1 0 FJAFHN N[C@@H](Cc1ccccc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 ZINC000061928460 212027763 /nfs/dbraw/zinc/02/77/63/212027763.db2.gz SFDXUDKASGPRNY-ZDUSSCGKSA-N 0 3 364.396 4.543 3 0 FJAFHN CCN(CC)C(=O)c1ccc(C(c2ccccc2)=C2CCN(C)CC2)cc1 ZINC000013814360 204554462 /nfs/dbraw/zinc/55/44/62/204554462.db2.gz ZREUYGHIRGMBCR-UHFFFAOYSA-N 0 3 362.517 4.696 1 0 FJAFHN C[C@]1(Oc2ccc(Cl)cc2)CCN(Cc2cccn2-c2nccs2)C1 ZINC000061929196 205289663 /nfs/dbraw/zinc/28/96/63/205289663.db2.gz WGYSJJLXSWGZDW-IBGZPJMESA-N 0 3 373.909 4.631 3 0 FJAFHN Cc1nnc(C2CC2)n1-c1ccc(Cl)cc1[C@H](N)c1ccccc1Cl ZINC000148890076 206142010 /nfs/dbraw/zinc/14/20/10/206142010.db2.gz JLVMAEWBWUMRKB-GOSISDBHSA-N 0 3 373.287 4.808 1 0 FJAFHN CN1CC[C@@]2(c3cccc(O)c3)C[C@@H]1Cc1[nH]c3c(ccc4ccccc34)c12 ZINC000013741137 211055175 /nfs/dbraw/zinc/05/51/75/211055175.db2.gz LAODXGIVJPBGKB-BVZFJXPGSA-N 0 3 368.480 4.963 1 0 FJAFHN CN(C)C[C@@H]1C[C@@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1 ZINC000013611465 211043080 /nfs/dbraw/zinc/04/30/80/211043080.db2.gz FXHLGRYCQSRFHY-OHNRDTAOSA-N 0 3 374.278 4.730 1 0 FJAFHN CN(C)C[C@H]1C[C@@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1 ZINC000013611467 211042920 /nfs/dbraw/zinc/04/29/20/211042920.db2.gz FXHLGRYCQSRFHY-MUKKUYKPSA-N 0 3 374.278 4.730 1 0 FJAFHN Clc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1 ZINC000100085743 132232021 /nfs/dbraw/zinc/23/20/21/132232021.db2.gz QSUQNNQRYGZRHL-IYARVYRRSA-N 0 3 355.913 4.583 1 0 FJAFHN CSc1sc(C(=N)N)cc1-c1csc(NCc2ccc(C)cc2)n1 ZINC000028006273 581096597 /nfs/dbraw/zinc/09/65/97/581096597.db2.gz YODCXSDDGBHEEN-UHFFFAOYSA-N 0 3 374.560 4.798 1 0 FJAFHN Cc1c2cc([C@@H](N)c3cccc(C)c3)ccc2sc1-c1ccnc(N)n1 ZINC000049036128 205169388 /nfs/dbraw/zinc/16/93/88/205169388.db2.gz WUUOFVCLZPFLPB-IBGZPJMESA-N 0 3 360.486 4.605 1 0 FJAFHN COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccc(Cl)c1 ZINC000064491741 205298547 /nfs/dbraw/zinc/29/85/47/205298547.db2.gz MOEMZDNFRMSDIA-WOJBJXKFSA-N 0 3 357.881 4.651 1 0 in-vivo FJAFHN CC[C@@H]1c2ccccc2N(C2CCN(Cc3cccc4[nH]ccc43)CC2)C1=O ZINC000169341835 206251787 /nfs/dbraw/zinc/25/17/87/206251787.db2.gz IHHKRBWQSBPVHH-LJQANCHMSA-N 0 3 373.500 4.673 1 0 FJAFHN Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1F ZINC000022941570 211370666 /nfs/dbraw/zinc/37/06/66/211370666.db2.gz WRBMJDRZZULRBX-GOTSBHOMSA-N 0 3 360.476 4.998 1 0 FJAFHN c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3cccnc3)CO2)cc1 ZINC000071319423 221342881 /nfs/dbraw/zinc/34/28/81/221342881.db2.gz VXBABFFANNWQMK-GOTSBHOMSA-N 0 3 358.485 4.551 1 0 FJAFHN COc1ccccc1N1CCN(Cc2ccccc2-c2ccccc2)CC1 ZINC000096910221 132226215 /nfs/dbraw/zinc/22/62/15/132226215.db2.gz HFGOJHZGZKOYOH-UHFFFAOYSA-N 0 3 358.485 4.684 1 0 FJAFHN CN1CCCC[C@@H]1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1 ZINC000000608026 219305858 /nfs/dbraw/zinc/30/58/58/219305858.db2.gz FKFABDZLGKRECY-HXUWFJFHSA-N 0 3 351.490 4.625 1 0 in-man FJAFHN COc1ccc2c(C)cc(C)cc2c1-c1ccc2c(c1)[C@](C)(O)N[C@H](C)C2 ZINC000095486205 291084993 /nfs/dbraw/zinc/08/49/93/291084993.db2.gz HMLSYQKZLKHYSQ-GYCJOSAFSA-N 0 3 361.485 4.831 1 0 biogenic,in-vitro FJAFHN Nc1c2cc(NC(=O)CCCc3ccccc3)ccc2nc2c1CCCC2 ZINC000045335361 208330822 /nfs/dbraw/zinc/33/08/22/208330822.db2.gz MUNUEDRMELBSIX-UHFFFAOYSA-N 0 3 359.473 4.657 1 0 FJAFHN CCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 ZINC000045391115 208334188 /nfs/dbraw/zinc/33/41/88/208334188.db2.gz JGRAVBMTGBCFBR-UHFFFAOYSA-N 0 3 368.912 4.893 1 0 FJAFHN c1ccc2c(c1)ncc1c2N(CCN2CCCCC2)c2cccnc2S1 ZINC000098082839 132231831 /nfs/dbraw/zinc/23/18/31/132231831.db2.gz SOEWDSODMIPXKV-UHFFFAOYSA-N 0 3 362.502 4.718 1 0 FJAFHN C[C@@H]1C[C@@H]2[C@H](C1)[C@@]2(c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 ZINC000101511260 132234259 /nfs/dbraw/zinc/23/42/59/132234259.db2.gz HHIGXPZDEMMQCT-WKJJFCIUSA-N 0 3 350.481 4.519 1 0 FJAFHN CC(=O)C[C@H]1c2ccccc2N=C(n2ccnc2)N1c1ccc(Cl)cc1 ZINC000103176585 132236976 /nfs/dbraw/zinc/23/69/76/132236976.db2.gz UEWXQPJOKRHBNJ-IBGZPJMESA-N 0 3 364.836 4.613 1 0 FJAFHN c1[nH]c2ccccc2c1[C@@H]1CC[C@@H](CN2CCN(c3ccccn3)CC2)CC1 ZINC000100788541 209218167 /nfs/dbraw/zinc/21/81/67/209218167.db2.gz WYVYDCVFEZZZCK-BGYRXZFFSA-N 0 3 374.532 4.659 1 0 FJAFHN CCc1nc(Nc2c(C)cc(C)cc2C)n2ccnc(N(CC)CC)c12 ZINC000013437388 220067268 /nfs/dbraw/zinc/06/72/68/220067268.db2.gz DTJRTEVICLKDAG-UHFFFAOYSA-N 0 3 351.498 4.807 1 0 FJAFHN O=C1c2ccc(Cl)cc2CCC12CCN(CCc1ccccc1)CC2 ZINC000013472081 220067949 /nfs/dbraw/zinc/06/79/49/220067949.db2.gz IWOPGTFNUXEULQ-UHFFFAOYSA-N 0 3 353.893 4.794 1 0 FJAFHN O=C1c2cccc(F)c2CC[C@@H]1C1CCN(CCc2ccccc2)CC1 ZINC000013734318 220090965 /nfs/dbraw/zinc/09/09/65/220090965.db2.gz TYTUURCCMHKELI-LJQANCHMSA-N 0 3 351.465 4.526 1 0 FJAFHN Clc1ccc2[nH]c(-c3ccccc3OCCN3CCCCC3)nc2c1 ZINC000043079967 208299732 /nfs/dbraw/zinc/29/97/32/208299732.db2.gz IDIIRZSOMQVODC-UHFFFAOYSA-N 0 3 355.869 4.748 1 0 FJAFHN Fc1cccc(CN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000020766609 220340184 /nfs/dbraw/zinc/34/01/84/220340184.db2.gz BYZGCYHBCXWIAX-UHFFFAOYSA-N 0 3 358.460 4.713 1 0 FJAFHN CN1Cc2ccccc2[C@@](C)(c2ccccc2)N=C1C[C@@H](O)c1ccccc1 ZINC000013600311 220078255 /nfs/dbraw/zinc/07/82/55/220078255.db2.gz IQMYQKPHIUDPJW-ILBGXUMGSA-N 0 3 370.496 4.918 1 0 FJAFHN OC1(c2ccc(Cl)cc2)CCN(Cc2ccn(-c3ccccc3)c2)CC1 ZINC000013744957 220091827 /nfs/dbraw/zinc/09/18/27/220091827.db2.gz VDEUXXAFBFOEGY-UHFFFAOYSA-N 0 3 366.892 4.614 1 0 FJAFHN CN1Cc2cc(NC(=O)/C=C/c3ccccc3Cl)ccc2C(C)(C)C1 ZINC000045228888 208326831 /nfs/dbraw/zinc/32/68/31/208326831.db2.gz FGGMVOKVRSOIMA-DHZHZOJOSA-N 0 3 354.881 4.715 1 0 FJAFHN Fc1ccc2c(c1)sc1nc(-c3ccccc3)c(CN3CCCC3)n21 ZINC000095555828 209078688 /nfs/dbraw/zinc/07/86/88/209078688.db2.gz CJUHIFJEEFWCNO-UHFFFAOYSA-N 0 3 351.450 4.951 1 0 FJAFHN c1coc(-c2ccc(Oc3ccc(OCCN4CCCC4)cc3)cc2)n1 ZINC000049872015 581092070 /nfs/dbraw/zinc/09/20/70/581092070.db2.gz IMGGKNXDSXRLHK-UHFFFAOYSA-N 0 3 350.418 4.609 1 0 FJAFHN O=C1C[C@H](c2ccccc2Cl)N(Cc2ccccc2)[C@@H]2CCCC[C@@H]2N1 ZINC000096929566 209162932 /nfs/dbraw/zinc/16/29/32/209162932.db2.gz QXQUNBGYCUXRRG-PWRODBHTSA-N 0 3 368.908 4.714 1 0 FJAFHN COc1ccccc1-c1cc2cc(C)ccc2nc1SCCN(C)C ZINC000026380624 207914989 /nfs/dbraw/zinc/91/49/89/207914989.db2.gz YSOVFTBZNQOARN-UHFFFAOYSA-N 0 3 352.503 4.873 1 0 FJAFHN N[C@H](Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccccn2)n1 ZINC000061905705 221137281 /nfs/dbraw/zinc/13/72/81/221137281.db2.gz RCUGVTFZYXHGFK-CYBMUJFWSA-N 0 3 364.396 4.543 3 0 FJAFHN COc1cccc(N2CCN(Cc3ccccc3-c3ccccc3)CC2)c1 ZINC000096910222 132226239 /nfs/dbraw/zinc/22/62/39/132226239.db2.gz WZFAVDDTRQICHQ-UHFFFAOYSA-N 0 3 358.485 4.684 1 0 FJAFHN O=C(OCCN1CCCCC1)N1c2ccccc2Sc2ccccc21 ZINC000040934871 136120611 /nfs/dbraw/zinc/12/06/11/136120611.db2.gz VXBXQJYNDYKUKJ-UHFFFAOYSA-N 0 3 354.475 4.912 1 0 FJAFHN Cc1ccc(-c2ccc([C@@H]3[C@@H]4CN(Cc5cccc(F)c5)C[C@H]3N4)cc2)cc1 ZINC000100101854 222235386 /nfs/dbraw/zinc/23/53/86/222235386.db2.gz UWGQIJHOWKACLO-LNWKWYTESA-N 0 3 372.487 4.741 1 0 FJAFHN CCc1ccc2c(c1)CC=C(c1ccccc1)C(N1CCN(C(C)C)CC1)=N2 ZINC000102091603 209232654 /nfs/dbraw/zinc/23/26/54/209232654.db2.gz OXGFUMZROOXADD-UHFFFAOYSA-N 0 3 373.544 4.945 1 0 FJAFHN CC(=O)c1ccc2c(c1)c1c(ccc3c1CCC3=O)n2CC[C@H]1CCCN1C ZINC000096935368 209162731 /nfs/dbraw/zinc/16/27/31/209162731.db2.gz HCMMBTOYIMVPBJ-QGZVFWFLSA-N 0 3 374.484 4.610 1 0 FJAFHN Fc1ccc(CCN2CCC3(CCc4ccc(F)cc4O3)CC2)c(F)c1 ZINC000013472076 220068107 /nfs/dbraw/zinc/06/81/07/220068107.db2.gz RJHAJYOHAGENKY-UHFFFAOYSA-N 0 3 361.407 4.506 1 0 FJAFHN Oc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1 ZINC000035821109 208137192 /nfs/dbraw/zinc/13/71/92/208137192.db2.gz CFCFEXCFOQWYQK-ISKFKSNPSA-N 0 3 373.496 4.862 1 0 FJAFHN CO[C@H]1Cc2sccc2C2(CCN(CCCCc3ccccc3)CC2)O1 ZINC000040951251 208276073 /nfs/dbraw/zinc/27/60/73/208276073.db2.gz ZPZLQTRNWNNBTL-OAQYLSRUSA-N 0 3 371.546 4.607 1 0 FJAFHN O[C@H]1C[C@H](CN2CCC(c3ccccc3Cl)CC2)CCc2cccnc21 ZINC000040423085 208253373 /nfs/dbraw/zinc/25/33/73/208253373.db2.gz LEEXRKTXTQAPQU-IERDGZPVSA-N 0 3 370.924 4.601 1 0 FJAFHN CC[C@@]1(c2ccc(Br)cc2)CN(C)Cc2sc(C)cc21 ZINC000040632505 208260192 /nfs/dbraw/zinc/26/01/92/208260192.db2.gz UOOCESXSMDYWAS-KRWDZBQOSA-N 0 3 350.325 4.961 1 0 FJAFHN CC[C@]1(c2ccc(Br)cc2)CN(C)Cc2sc(C)cc21 ZINC000040632503 208260939 /nfs/dbraw/zinc/26/09/39/208260939.db2.gz UOOCESXSMDYWAS-QGZVFWFLSA-N 0 3 350.325 4.961 1 0 FJAFHN COc1cc(OC)c(-c2ccc(O)c3ccccc32)c2c1CNC(C)(C)C2 ZINC000042887327 208297742 /nfs/dbraw/zinc/29/77/42/208297742.db2.gz HINNHOVESZQNMS-UHFFFAOYSA-N 0 3 363.457 4.654 1 0 FJAFHN CC(C)(C)CCN1CCC[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000066156353 221242747 /nfs/dbraw/zinc/24/27/47/221242747.db2.gz NTUDVDVWUJGHJL-MRXNPFEDSA-N 0 3 357.325 4.624 1 0 FJAFHN c1ccc(C(c2ccccc2)[C@@H]2CC[C@H](NCc3ccccn3)CO2)cc1 ZINC000071317499 221341211 /nfs/dbraw/zinc/34/12/11/221341211.db2.gz HBMSACOGKHEUHN-GOTSBHOMSA-N 0 3 358.485 4.551 1 0 FJAFHN CC(C)N(Cc1csc(N)c1C(=O)c1ccc(Cl)cc1)C(C)C ZINC000096913292 222138942 /nfs/dbraw/zinc/13/89/42/222138942.db2.gz BJPLDQWWNOIIRG-UHFFFAOYSA-N 0 3 350.915 4.834 1 0 FJAFHN Cc1cc(N)c2cc(NC(=O)CCc3ccccc3C(F)(F)F)ccc2n1 ZINC000103236424 209250003 /nfs/dbraw/zinc/25/00/03/209250003.db2.gz HOFPMWLVJOCYDY-UHFFFAOYSA-N 0 3 373.378 4.716 1 0 FJAFHN Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)C5CCCCC5)C[C@H]3N4)cc2)c1 ZINC000100108536 209208617 /nfs/dbraw/zinc/20/86/17/209208617.db2.gz BEAADIHJGAPFHC-UBRQYEGLSA-N 0 3 374.528 4.509 1 0 FJAFHN CCCCCCOc1ccc(C(=O)CCN(C)C)c(Br)c1 ZINC000043024703 208300091 /nfs/dbraw/zinc/30/00/91/208300091.db2.gz LZOVXMFTOXYNNG-UHFFFAOYSA-N 0 3 356.304 4.543 1 0 FJAFHN N[C@H](Cc1ccccc1)c1csc(Nc2ccc(C(F)(F)F)cn2)n1 ZINC000061928462 221137164 /nfs/dbraw/zinc/13/71/64/221137164.db2.gz SFDXUDKASGPRNY-CYBMUJFWSA-N 0 3 364.396 4.543 3 0 FJAFHN CC(C)(C)CCN1CCC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C1 ZINC000066139243 221243284 /nfs/dbraw/zinc/24/32/84/221243284.db2.gz LJUAIJJBBDXWLJ-CQSZACIVSA-N 0 3 357.325 4.624 1 0 FJAFHN COc1cc2c(c(OC)c1)[C@@H](Cc1ccc(-c3ccccc3)cc1)NCC2 ZINC000103173749 222323180 /nfs/dbraw/zinc/32/31/80/222323180.db2.gz AAWYNXATVJQBBM-JOCHJYFZSA-N 0 3 359.469 4.800 1 0 FJAFHN Cc1cccc(-c2ccc([C@H]3[C@@H]4CN(Cc5cccc(F)c5)C[C@H]3N4)cc2)c1 ZINC000100107965 209209287 /nfs/dbraw/zinc/20/92/87/209209287.db2.gz WHPSFYUBLFYTTM-QEIWAGNOSA-N 0 3 372.487 4.741 1 0 FJAFHN Cc1ccc(Nc2cccn([C@H](CN3CCCC3)c3ccccc3)c2=O)cc1 ZINC000013488454 220069790 /nfs/dbraw/zinc/06/97/90/220069790.db2.gz JLCLSMWGDDQREJ-HSZRJFAPSA-N 0 3 373.500 4.586 1 0 FJAFHN CN1Cc2ccccc2[C@@](C)(c2ccccc2)N=C1C[C@H](O)c1ccccc1 ZINC000013600315 220078144 /nfs/dbraw/zinc/07/81/44/220078144.db2.gz IQMYQKPHIUDPJW-UKILVPOCSA-N 0 3 370.496 4.918 1 0 FJAFHN O[C@]1(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)CN2CCC1CC2 ZINC000013757092 220093055 /nfs/dbraw/zinc/09/30/55/220093055.db2.gz NRFSHENQAHFSKL-VWLOTQADSA-N 0 3 355.481 4.934 1 0 FJAFHN CC(C)(C)c1cc(C(=O)Nc2ccc(C(N)=[NH2+])cc2)c([O-])c(C(C)(C)C)c1 ZINC000045194330 208328427 /nfs/dbraw/zinc/32/84/27/208328427.db2.gz GLNKYEQSHODVMY-UHFFFAOYSA-N 0 3 367.493 4.524 1 0 FJAFHN Cc1nc2ccccc2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1 ZINC000013864122 581091633 /nfs/dbraw/zinc/09/16/33/581091633.db2.gz NCYVOMWFZQBIFF-UHFFFAOYSA-N 0 3 374.362 4.587 1 0 FJAFHN COc1cccc(-c2csc(-c3cc(C(=N)N)sc3SC)n2)c1 ZINC000002007207 581096601 /nfs/dbraw/zinc/09/66/01/581096601.db2.gz HFUGBKCICWUZIJ-UHFFFAOYSA-N 0 3 361.517 4.553 1 0 FJAFHN Fc1cccc(F)c1[C@H]1CC[C@@H](N2CCN(C3CCCCC3)CC2)CC1 ZINC000101768939 209231003 /nfs/dbraw/zinc/23/10/03/209231003.db2.gz SYNAAQKVKRSFKL-UAPYVXQJSA-N 0 3 362.508 4.941 1 0 FJAFHN CCCN(CCC)Cc1csc(N)c1C(=O)c1ccc(Cl)cc1 ZINC000096913290 209162114 /nfs/dbraw/zinc/16/21/14/209162114.db2.gz BBDCSXDOCZFIBO-UHFFFAOYSA-N 0 3 350.915 4.837 1 0 FJAFHN Cc1cccc(-c2cccn([C@@H](CN3CCCC3)c3ccccc3)c2=O)c1 ZINC000013436650 220067063 /nfs/dbraw/zinc/06/70/63/220067063.db2.gz YIPXKVDHHLNWTL-QHCPKHFHSA-N 0 3 358.485 4.509 1 0 FJAFHN COc1ccccc1C1CCN(C[C@H]2CCc3ccccc3C(=O)C2)CC1 ZINC000013488323 220070233 /nfs/dbraw/zinc/07/02/33/220070233.db2.gz CDERSZAVJZTQTD-SFHVURJKSA-N 0 3 363.501 4.710 1 0 FJAFHN COc1ccc2c(c1)CC[C@H](CCN1CCC(c3ccccc3)CC1)C2=O ZINC000013588376 220077669 /nfs/dbraw/zinc/07/76/69/220077669.db2.gz HRMMILVLHGLQCI-HXUWFJFHSA-N 0 3 363.501 4.710 1 0 FJAFHN O=C1c2ccc(F)cc2CC[C@@H]1C1CCN(CCc2ccccc2)CC1 ZINC000013734312 220091350 /nfs/dbraw/zinc/09/13/50/220091350.db2.gz PFOHALKXQIXUFE-OAQYLSRUSA-N 0 3 351.465 4.526 1 0 FJAFHN CO[C@@H]1Cc2sccc2C2(CCN(CCCCc3ccccc3)CC2)O1 ZINC000040951248 208276991 /nfs/dbraw/zinc/27/69/91/208276991.db2.gz ZPZLQTRNWNNBTL-NRFANRHFSA-N 0 3 371.546 4.607 1 0 FJAFHN c1ccc(CCN2CCN3C[C@H](c4ccccc4)c4ccccc4[C@@H]3C2)cc1 ZINC000096900945 222136812 /nfs/dbraw/zinc/13/68/12/222136812.db2.gz ZTNUFLBDJULOLU-FTJBHMTQSA-N 0 3 368.524 4.734 1 0 FJAFHN COc1cc2c(c(OC)c1)[C@H](Cc1ccc(-c3ccccc3)cc1)NCC2 ZINC000103173747 222322969 /nfs/dbraw/zinc/32/29/69/222322969.db2.gz AAWYNXATVJQBBM-QFIPXVFZSA-N 0 3 359.469 4.800 1 0 FJAFHN