smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OCCN(CCO)C[C@H](O)COc1ccc2ccccc2c1Br ZINC000002690323 530532928 /nfs/dbraw/zinc/53/29/28/530532928.db2.gz HIQZANLUXCGDEU-AWEZNQCLSA-N 0 3 384.270 1.629 10 0 GDAEHN O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)N1CCN2CCC[C@@H]2C1 ZINC000171900113 530604774 /nfs/dbraw/zinc/60/47/74/530604774.db2.gz NDXUEBGWNDFKMW-CQSZACIVSA-N 0 3 386.905 1.108 10 0 GDAEHN O=C(NC[C@H](O)CN1CCCCC1)C(=O)Nc1ccc(Br)cc1 ZINC000041642838 530623102 /nfs/dbraw/zinc/62/31/02/530623102.db2.gz CZAWYDGJEZWEFV-AWEZNQCLSA-N 0 3 384.274 1.351 10 0 GDAEHN C[C@@H]1CN(C[C@H](O)COc2cccc(Br)c2)C[C@@H]1N1CCOCC1 ZINC000177281179 530700270 /nfs/dbraw/zinc/70/02/70/530700270.db2.gz VMRUTNNLLFSWEN-HFTRVMKXSA-N 0 3 399.329 1.841 10 0 GDAEHN Cc1cc(Br)cc(C)c1NC(=O)C(=O)N1CCO[C@H](CN(C)C)C1 ZINC000177675637 530708659 /nfs/dbraw/zinc/70/86/59/530708659.db2.gz QAHNXHVACGOTNQ-CQSZACIVSA-N 0 3 398.301 1.793 10 0 GDAEHN O=C(Nc1ccccc1I)C(=O)N1CCN2CCC[C@H]2C1 ZINC000177694262 530709600 /nfs/dbraw/zinc/70/96/00/530709600.db2.gz BMLQEMKFHHUEPC-NSHDSACASA-N 0 3 399.232 1.536 10 0 GDAEHN CCN1CCC[C@@H](NC(=O)NCCNS(=O)(=O)c2cc(C)sc2C)C1 ZINC000178962309 530732400 /nfs/dbraw/zinc/73/24/00/530732400.db2.gz DDLYOZYAJAOQHV-CQSZACIVSA-N 0 3 388.559 1.427 10 0 GDAEHN C[C@H]1CN(C2CCN(CC(=O)Nc3ccc(Br)cn3)CC2)CCO1 ZINC000066562272 530763225 /nfs/dbraw/zinc/76/32/25/530763225.db2.gz AAVRNGBUHZNESP-ZDUSSCGKSA-N 0 3 397.317 1.968 10 0 GDAEHN CCC[NH+]1CCC(C[N-]S(=O)(=O)c2ccc(CCNC(C)=O)s2)CC1 ZINC000101576284 530825251 /nfs/dbraw/zinc/82/52/51/530825251.db2.gz RNBSCKUUZIFTNA-UHFFFAOYSA-N 0 3 387.571 1.827 10 0 GDAEHN CCOc1ccc(NC(=O)C(=O)N2CC[C@H](N(C)C)C2)cc1Br ZINC000188671034 530897994 /nfs/dbraw/zinc/89/79/94/530897994.db2.gz ZSVPFWRJAASWSF-LBPRGKRZSA-N 0 3 384.274 1.949 10 0 GDAEHN CN1CCO[C@@H](CNCc2ccc(Br)cc2N2CCOCC2)C1 ZINC000188726228 530899726 /nfs/dbraw/zinc/89/97/26/530899726.db2.gz DCJPIBVXKPPCBT-INIZCTEOSA-N 0 3 384.318 1.706 10 0 GDAEHN CC[C@H]1CN2CCC[C@@H]2CN1C(=O)C(=O)Nc1cncc(Br)c1 ZINC000190357196 530928921 /nfs/dbraw/zinc/92/89/21/530928921.db2.gz BHGJHRYPPULNPW-UONOGXRCSA-N 0 3 381.274 1.868 10 0 GDAEHN CN(C)C[C@@H]1CN(Cc2nnnn2-c2ccccc2Br)CCO1 ZINC000155269576 531198685 /nfs/dbraw/zinc/19/86/85/531198685.db2.gz UEBQDFZIEHHDKI-GFCCVEGCSA-N 0 3 381.278 1.187 10 0 GDAEHN Cc1nc(NC[C@@H]2CCCCN2Cc2ccccc2)sc1S(N)(=O)=O ZINC000379671598 532295036 /nfs/dbraw/zinc/29/50/36/532295036.db2.gz LPHRWAXYHXWELU-HNNXBMFYSA-N 0 3 380.539 2.566 10 0 GDAEHN O[C@H](COc1cccc(CNCc2n[nH]c3c2CCC3)c1)CN1CCOCC1 ZINC000012305185 204394027 /nfs/dbraw/zinc/39/40/27/204394027.db2.gz STINKVKFCFBDFR-KRWDZBQOSA-N 0 3 386.496 1.260 10 0 GDAEHN CNC(=O)[C@@H](c1ccccc1F)N1CCC[C@H]1C(=O)NCCN1CCCC1 ZINC000096113047 206117132 /nfs/dbraw/zinc/11/71/32/206117132.db2.gz XQXONVPNGSLIKP-ZWKOTPCHSA-N 0 3 376.476 1.289 10 0 biogenic GDAEHN CNC(=O)[C@@H](c1ccc(Cl)cc1)N1CCC[C@H]1C(=O)NCCN1CCCC1 ZINC000096113146 206117724 /nfs/dbraw/zinc/11/77/24/206117724.db2.gz XXJVDYYSHAHYBY-ZWKOTPCHSA-N 0 3 392.931 1.804 10 0 GDAEHN COc1cc(CNCCOCCO)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729745 570782716 /nfs/dbraw/zinc/78/27/16/570782716.db2.gz FLCKDAHGQFJHFI-UHFFFAOYSA-N 0 3 385.424 1.562 10 0 GDAEHN O=C(NCCc1nc(C(F)(F)F)cs1)NC[C@@H](O)CN1CCCCC1 ZINC000173553016 530632578 /nfs/dbraw/zinc/63/25/78/530632578.db2.gz GHGLCPIXVZGAGC-LLVKDONJSA-N 0 3 380.436 1.850 10 0 GDAEHN O=C1NCCN1C1CCN(C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000051449852 530679303 /nfs/dbraw/zinc/67/93/03/530679303.db2.gz PYZGTMWFWAFRLJ-OAHLLOKOSA-N 0 3 398.301 1.678 10 0 GDAEHN C[C@@H]1CN(C2CCN(CC(=O)Nc3ccc(Br)cn3)CC2)CCO1 ZINC000066562270 530763417 /nfs/dbraw/zinc/76/34/17/530763417.db2.gz AAVRNGBUHZNESP-CYBMUJFWSA-N 0 3 397.317 1.968 10 0 GDAEHN CCN(C1CCN(C(=O)N[C@H](CC(C)C)CN(C)C)CC1)S(C)(=O)=O ZINC000066977078 530771234 /nfs/dbraw/zinc/77/12/34/530771234.db2.gz RXXKTIRYBUWLTD-OAHLLOKOSA-N 0 3 376.567 1.418 10 0 GDAEHN O=C(COc1ccc(I)cc1)N1CCN2CCC[C@@H]2C1 ZINC000195310872 531020768 /nfs/dbraw/zinc/02/07/68/531020768.db2.gz YXYROQHFPPITIM-CYBMUJFWSA-N 0 3 386.233 1.977 10 0 GDAEHN CN(C)C[C@@H]1CN(C(=O)c2ccc(Br)cc2-n2cncn2)CCO1 ZINC000135015774 531105943 /nfs/dbraw/zinc/10/59/43/531105943.db2.gz MYWYCMKHDJVEKY-CYBMUJFWSA-N 0 3 394.273 1.432 10 0 GDAEHN CN1CC[C@H]2OCCN(Cc3nnc(-c4ccc(Br)o4)o3)[C@@H]2C1 ZINC000408037273 531212857 /nfs/dbraw/zinc/21/28/57/531212857.db2.gz BBOUQNQKUAIZST-GHMZBOCLSA-N 0 3 383.246 1.997 10 0 GDAEHN CN(C)[C@H]1CCN(C(=O)c2n[nH]c3ccc(I)cc32)C1 ZINC000408232035 531227490 /nfs/dbraw/zinc/22/74/90/531227490.db2.gz LIEMEOKVMJUZJA-JTQLQIEISA-N 0 3 384.221 1.944 10 0 GDAEHN COc1cccc2c1cc1c(=O)n(CC(=O)NCCN3CCCC3)nc(C)n12 ZINC000006749780 204200093 /nfs/dbraw/zinc/20/00/93/204200093.db2.gz BRDCAJHCXAGUBV-UHFFFAOYSA-N 0 3 383.452 1.178 10 0 GDAEHN CCCN1CCN(Cc2cccn2-c2nnc(N3CCOCC3)s2)CC1 ZINC000020942904 204747547 /nfs/dbraw/zinc/74/75/47/204747547.db2.gz AOWHNWHIYLDPDD-UHFFFAOYSA-N 0 3 376.530 1.693 10 0 GDAEHN OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2 ZINC000049054534 205124842 /nfs/dbraw/zinc/12/48/42/205124842.db2.gz XVYLNHVEAOOEGI-CURLCGPBSA-N 0 3 397.556 1.149 10 0 in-vitro GDAEHN Cn1cc([C@@H]2NC(=O)CC[C@H]2NCc2cc(Cl)c3c(c2)OCCO3)cn1 ZINC000275582441 570696727 /nfs/dbraw/zinc/69/67/27/570696727.db2.gz PEBXJUKATNHAFC-PBHICJAKSA-N 0 3 376.844 1.954 10 0 GDAEHN CC[C@@H]1CN(Cn2nnn(Cc3cccs3)c2=S)CCN1CCOC ZINC000117324657 644650793 /nfs/dbraw/zinc/65/07/93/644650793.db2.gz PKOGHQLHHBGCTF-CQSZACIVSA-N 0 3 382.559 1.919 10 0 GDAEHN Cc1ccc(Br)cc1NC(=O)C(=O)N1CCO[C@H](CN(C)C)C1 ZINC000177675505 530708542 /nfs/dbraw/zinc/70/85/42/530708542.db2.gz FKCALOGAKCWLIY-CYBMUJFWSA-N 0 3 384.274 1.485 10 0 GDAEHN O=C(c1cc(Cn2cc(Br)cn2)on1)N1CCN2CCC[C@H]2C1 ZINC000178538797 530722301 /nfs/dbraw/zinc/72/23/01/530722301.db2.gz CNRSJGVCDKIQKV-LBPRGKRZSA-N 0 3 380.246 1.602 10 0 GDAEHN CN(C)[C@H]1CCN(C(=O)C(=O)Nc2cc(F)c(Br)c(F)c2)C1 ZINC000179966685 530754507 /nfs/dbraw/zinc/75/45/07/530754507.db2.gz DYTSVAOIOHCZOP-VIFPVBQESA-N 0 3 376.201 1.828 10 0 GDAEHN C[C@H](NCC(=O)NCC(=O)Nc1ccccc1Br)[C@@H]1CCCO1 ZINC000183160112 530810061 /nfs/dbraw/zinc/81/00/61/530810061.db2.gz GWIILUSZTSKULC-FZMZJTMJSA-N 0 3 384.274 1.661 10 0 GDAEHN CN(C)C[C@@H]1CN(C(=O)c2ccc(F)cc2I)CCO1 ZINC000116793392 530907131 /nfs/dbraw/zinc/90/71/31/530907131.db2.gz SHVWPFPCZPBEAA-LLVKDONJSA-N 0 3 392.212 1.833 10 0 GDAEHN CN(C)C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCO1 ZINC000116795715 530907146 /nfs/dbraw/zinc/90/71/46/530907146.db2.gz HYENYACFXUOERW-GFCCVEGCSA-N 0 3 380.388 1.383 10 0 GDAEHN CN(C)C[C@H]1CN(C(=O)NCCOc2ccc(Br)cc2)CCO1 ZINC000117040281 530910946 /nfs/dbraw/zinc/91/09/46/530910946.db2.gz PDQROFHIDNZNQA-HNNXBMFYSA-N 0 3 386.290 1.800 10 0 GDAEHN C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000113229909 530887841 /nfs/dbraw/zinc/88/78/41/530887841.db2.gz OUIKWLNUDYMLJT-WDEREUQCSA-N 0 3 377.919 1.375 10 0 GDAEHN C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)C[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000113229909 530887843 /nfs/dbraw/zinc/88/78/43/530887843.db2.gz OUIKWLNUDYMLJT-WDEREUQCSA-N 0 3 377.919 1.375 10 0 GDAEHN Cc1cc(NC(=O)C(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)ncc1Br ZINC000193536696 530988449 /nfs/dbraw/zinc/98/84/49/530988449.db2.gz UCRGSLWGSDNWEW-AAEUAGOBSA-N 0 3 383.290 1.936 10 0 GDAEHN CC[C@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc(Br)cn1 ZINC000248748193 531081886 /nfs/dbraw/zinc/08/18/86/531081886.db2.gz STNPOHKAGHLORN-OLZOCXBDSA-N 0 3 381.274 1.868 10 0 GDAEHN CN(CC(=O)N1CC[C@H]2CCN(C)C[C@H]21)C(=O)c1ccc(Br)o1 ZINC000408145902 531222165 /nfs/dbraw/zinc/22/21/65/531222165.db2.gz VQWHGCPXFSWGPW-VXGBXAGGSA-N 0 3 384.274 1.667 10 0 GDAEHN CN(C)CCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)NC1CCCC1 ZINC000032923508 570934900 /nfs/dbraw/zinc/93/49/00/570934900.db2.gz VOCYLPYVJUIKKU-OAQYLSRUSA-N 0 3 383.496 1.871 10 0 GDAEHN CC(C)(COc1ncccc1Br)NC[C@H](O)CN1CCCC1=O ZINC000181515250 530785912 /nfs/dbraw/zinc/78/59/12/530785912.db2.gz WENHOQJDARQBQB-LBPRGKRZSA-N 0 3 386.290 1.574 10 0 GDAEHN C[C@H]1CC[C@@H](C(N)=O)CN1CC(=O)N(C)Cc1ccccc1Br ZINC000103285949 530834153 /nfs/dbraw/zinc/83/41/53/530834153.db2.gz VNZNOWGWHDKWBA-GXTWGEPZSA-N 0 3 382.302 1.993 10 0 GDAEHN Cc1ccc(S(=O)(=O)N2CCO[C@H](CN(C)C)C2)c(Br)c1 ZINC000116900423 530909610 /nfs/dbraw/zinc/90/96/10/530909610.db2.gz OYQDELYBIHAHIN-GFCCVEGCSA-N 0 3 377.304 1.709 10 0 GDAEHN CN(C)C[C@H]1CN(C(=O)CNC(=O)c2ccc(Br)s2)CCO1 ZINC000116978203 530910505 /nfs/dbraw/zinc/91/05/05/530910505.db2.gz KQEHCZYUHQWUSJ-JTQLQIEISA-N 0 3 390.303 1.029 10 0 GDAEHN O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)N(C[C@H]1CCC[NH2+]1)C1CC1 ZINC000190747512 530936060 /nfs/dbraw/zinc/93/60/60/530936060.db2.gz PLRLUCUOVQKOST-SNVBAGLBSA-N 0 3 377.919 1.423 10 0 GDAEHN O=C(Nc1cc(F)cc(F)c1Br)C(=O)N1CCN2CCC[C@@H]2C1 ZINC000191230469 530945222 /nfs/dbraw/zinc/94/52/22/530945222.db2.gz KDJAPDOJHUTLKE-SNVBAGLBSA-N 0 3 388.212 1.972 10 0 GDAEHN C[C@@H]1CN(C[C@@H](O)COc2cccc(Br)c2)C[C@@H]1N1CCOCC1 ZINC000246570835 531068099 /nfs/dbraw/zinc/06/80/99/531068099.db2.gz VMRUTNNLLFSWEN-KYJSFNMBSA-N 0 3 399.329 1.841 10 0 GDAEHN CN1CC[C@@H](NC(=O)CNS(=O)(=O)c2cccs2)[C@H]1c1ccccc1 ZINC000248051928 531077212 /nfs/dbraw/zinc/07/72/12/531077212.db2.gz NVTPPLOLKKMFKF-RHSMWYFYSA-N 0 3 379.507 1.588 10 0 GDAEHN CN(C(=O)NC[C@H]1CSCCS1)C1CCN(CCn2cccn2)CC1 ZINC000132087844 531077699 /nfs/dbraw/zinc/07/76/99/531077699.db2.gz STVDNRZTJHLFNT-INIZCTEOSA-N 0 3 383.587 1.838 10 0 GDAEHN C[NH+](C)[C@@H]1CCN(C(=O)NCC[N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000133720480 531094391 /nfs/dbraw/zinc/09/43/91/531094391.db2.gz WNGWEYADCCIIJP-SNVBAGLBSA-N 0 3 380.923 1.025 10 0 GDAEHN O=C([C@H]1O[C@H](CCN2CCN(c3ccccn3)CC2)CC[C@@H]1O)N1CCCC1 ZINC000030879291 206081531 /nfs/dbraw/zinc/08/15/31/206081531.db2.gz OGONHQWDMDLRPD-BJLQDIEVSA-N 0 3 388.512 1.125 10 0 biogenic GDAEHN O=C(NC[C@@H](O)CN1CCCCC1)C(=O)Nc1cc(F)c(F)cc1Cl ZINC000176800583 530691815 /nfs/dbraw/zinc/69/18/15/530691815.db2.gz BULWPZXYQFPEBZ-SNVBAGLBSA-N 0 3 375.803 1.520 10 0 GDAEHN Cc1cc(Br)ccc1NC(=O)C(=O)N1CCO[C@H](CN(C)C)C1 ZINC000177674507 530708387 /nfs/dbraw/zinc/70/83/87/530708387.db2.gz ZITMZKRKWYPVPB-CYBMUJFWSA-N 0 3 384.274 1.485 10 0 GDAEHN O=C(c1ccc2ncc(I)n2c1)N1CCN2CCC[C@H]2C1 ZINC000176520493 530684595 /nfs/dbraw/zinc/68/45/95/530684595.db2.gz QUGWTNYIQZKTNI-LBPRGKRZSA-N 0 3 396.232 1.859 10 0 GDAEHN O=C(NCC1CCN(CCO)CC1)c1cc2c(c(Br)c1)OCO2 ZINC000179173100 530736221 /nfs/dbraw/zinc/73/62/21/530736221.db2.gz QCCJYPRNVFWFCS-UHFFFAOYSA-N 0 3 385.258 1.612 10 0 GDAEHN O=C(C[N-]S(=O)(=O)c1ccc(Cl)s1)N(C[C@@H]1CCC[NH2+]1)C1CC1 ZINC000190747492 530936458 /nfs/dbraw/zinc/93/64/58/530936458.db2.gz PLRLUCUOVQKOST-JTQLQIEISA-N 0 3 377.919 1.423 10 0 GDAEHN O=C1[C@@H](N[C@@H]2CCc3ncnn3C2)CCN1c1cccc(Br)c1 ZINC000191680071 530952601 /nfs/dbraw/zinc/95/26/01/530952601.db2.gz XXQHVAFGJJSIFH-OCCSQVGLSA-N 0 3 376.258 1.751 10 0 GDAEHN CN(CC(=O)N1CCN2CCC[C@H]2C1)C(=O)c1ccc(Br)s1 ZINC000195335908 531021563 /nfs/dbraw/zinc/02/15/63/531021563.db2.gz JDMWDMXNFQCXHC-NSHDSACASA-N 0 3 386.315 1.889 10 0 GDAEHN Cc1ccc(Br)c(S(=O)(=O)N2CCO[C@@H](CN(C)C)C2)c1 ZINC000127533579 531030750 /nfs/dbraw/zinc/03/07/50/531030750.db2.gz YAUMWGHYYSCMEL-LBPRGKRZSA-N 0 3 377.304 1.709 10 0 GDAEHN CN1CCC[C@H]1C(=O)N1CCN(C[C@@H](O)c2cccc(Br)c2)CC1 ZINC000252696043 531091489 /nfs/dbraw/zinc/09/14/89/531091489.db2.gz LRWFHNGFCMWTBY-DLBZAZTESA-N 0 3 396.329 1.721 10 0 GDAEHN CCCN1CCN(CCNC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)CC1 ZINC000064761417 205194694 /nfs/dbraw/zinc/19/46/94/205194694.db2.gz SCLAPVHINFKPPW-HXUWFJFHSA-N 0 3 386.540 1.221 10 0 GDAEHN CN1CCN(CCCNC(=O)c2cn3ccnc(-c4ccccc4)c3n2)CC1 ZINC000065274373 205226219 /nfs/dbraw/zinc/22/62/19/205226219.db2.gz GVPIGQBPTAZJPY-UHFFFAOYSA-N 0 3 378.480 1.764 10 0 GDAEHN COc1ccc(CCN2CCC(CN(C)S(=O)(=O)c3cn[nH]c3)CC2)cc1 ZINC000095530995 571092833 /nfs/dbraw/zinc/09/28/33/571092833.db2.gz 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CC(C)N1C[C@H](C)[C@H](NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000247388036 531074668 /nfs/dbraw/zinc/07/46/68/531074668.db2.gz QEKWTJSHMSGROV-HEHGZKQESA-N 0 3 387.933 1.852 10 0 GDAEHN CC(C)[N@@H+]1C[C@@H](C)[C@H](NC(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000247495340 531074951 /nfs/dbraw/zinc/07/49/51/531074951.db2.gz XELIVKFBXKTQLE-GHMZBOCLSA-N 0 3 379.935 1.525 10 0 GDAEHN CC(C)[N@H+]1C[C@@H](C)[C@H](NC(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000247495340 531074954 /nfs/dbraw/zinc/07/49/54/531074954.db2.gz XELIVKFBXKTQLE-GHMZBOCLSA-N 0 3 379.935 1.525 10 0 GDAEHN [NH3+]C[C@H]1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000261988824 531104242 /nfs/dbraw/zinc/10/42/42/531104242.db2.gz QUVCOYAAQDYVPE-ZWNOBZJWSA-N 0 3 379.404 1.841 10 0 GDAEHN CC(C)C[C@H](C[NH+](C)C)NC(=O)C[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000153992650 531175541 /nfs/dbraw/zinc/17/55/41/531175541.db2.gz PZJFCXUOJRZINK-LLVKDONJSA-N 0 3 381.951 1.772 10 0 GDAEHN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](N2CCCC2)[C@@H](SC)C1 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