smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1[nH+]cnc2c1c(I)cn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000002516039 530387999 /nfs/dbraw/zinc/38/79/99/530387999.db2.gz WHSIXKUPQCKWBY-RYVZHVEOSA-N 1 2 392.153 -0.770 10 0 GBAELO Nc1[nH+]cnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000013783922 221289670 /nfs/dbraw/zinc/28/96/70/221289670.db2.gz WHSIXKUPQCKWBY-ICQCTTRCSA-N 1 2 392.153 -0.770 10 0 in-vitro GBAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)C[N@H+]21)N1CCOCC1 ZINC000015708207 291097933 /nfs/dbraw/zinc/09/79/33/291097933.db2.gz AWTDSEYWMAWUKE-ZNMIVQPWSA-N 1 2 390.440 -0.410 10 0 GBAELO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)C[N@@H+]21)N1CCOCC1 ZINC000015708207 291097930 /nfs/dbraw/zinc/09/79/30/291097930.db2.gz AWTDSEYWMAWUKE-ZNMIVQPWSA-N 1 2 390.440 -0.410 10 0 GBAELO CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H]([NH+](C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000025629723 570417390 /nfs/dbraw/zinc/41/73/90/570417390.db2.gz XNVREYOKHFADTF-QCODTGAPSA-N 1 2 375.374 -0.369 10 0 GBAELO C[C@@H](CNC(=O)Cn1cc(Br)c(=O)[nH]c1=O)[NH+]1CCOCC1 ZINC000047639794 530085244 /nfs/dbraw/zinc/08/52/44/530085244.db2.gz KQZWMHKEYOWMMZ-VIFPVBQESA-N 1 2 375.223 -0.864 10 0 GBAELO C[C@H](CNC(=O)Cn1cc(Br)c(=O)[nH]c1=O)[NH+]1CCOCC1 ZINC000047639796 530085224 /nfs/dbraw/zinc/08/52/24/530085224.db2.gz KQZWMHKEYOWMMZ-SECBINFHSA-N 1 2 375.223 -0.864 10 0 GBAELO O=C(NC[C@H](O)C[NH+]1CCOCC1)c1cnn2cc(Br)cnc12 ZINC000093941012 530100683 /nfs/dbraw/zinc/10/06/83/530100683.db2.gz FBVXFRKVAZSOAW-NSHDSACASA-N 1 2 384.234 -0.085 10 0 GBAELO O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1cnn2cc(Br)cnc12 ZINC000093941013 530100686 /nfs/dbraw/zinc/10/06/86/530100686.db2.gz FBVXFRKVAZSOAW-LLVKDONJSA-N 1 2 384.234 -0.085 10 0 GBAELO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2c[nH]c(=O)[nH]2)CN1Cc1[nH+]ccn1CC ZINC000095511949 222342918 /nfs/dbraw/zinc/34/29/18/222342918.db2.gz CBIBIMVIIDQFRL-AAEUAGOBSA-N 1 2 375.433 -0.572 10 0 GBAELO CCNC(=O)[C@@H]1C[C@H](NC(=O)CNC(N)=O)C[N@H+]1Cc1ccccc1OC ZINC000095522735 208223235 /nfs/dbraw/zinc/22/32/35/208223235.db2.gz BEXTXCOTKTUNGU-KBPBESRZSA-N 1 2 377.445 -0.441 10 0 GBAELO CCNC(=O)[C@@H]1C[C@H](NC(=O)CNC(N)=O)C[N@@H+]1Cc1ccccc1OC ZINC000095522735 208223226 /nfs/dbraw/zinc/22/32/26/208223226.db2.gz BEXTXCOTKTUNGU-KBPBESRZSA-N 1 2 377.445 -0.441 10 0 GBAELO CS(=O)(=O)NCC[NH+]1CCN(c2ncnc3cc(C(N)=O)sc32)CC1 ZINC000095587722 136182326 /nfs/dbraw/zinc/18/23/26/136182326.db2.gz QXTKWWOUIXSBEW-UHFFFAOYSA-N 1 2 384.487 -0.539 10 0 GBAELO O=C(Cn1cc(Br)c(=O)[nH]c1=O)NC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000127265169 530346617 /nfs/dbraw/zinc/34/66/17/530346617.db2.gz MYTKRZWCEGUHHQ-SNVBAGLBSA-N 1 2 387.234 -0.722 10 0 GBAELO O=C(Cn1cc(Br)c(=O)[nH]c1=O)NC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000127265169 530346616 /nfs/dbraw/zinc/34/66/16/530346616.db2.gz MYTKRZWCEGUHHQ-SNVBAGLBSA-N 1 2 387.234 -0.722 10 0 GBAELO O=C(Cn1cc(Br)c(=O)[nH]c1=O)NC[C@H]1C[N@H+](C2CC2)CCO1 ZINC000127265407 530346625 /nfs/dbraw/zinc/34/66/25/530346625.db2.gz MYTKRZWCEGUHHQ-JTQLQIEISA-N 1 2 387.234 -0.722 10 0 GBAELO O=C(Cn1cc(Br)c(=O)[nH]c1=O)NC[C@H]1C[N@@H+](C2CC2)CCO1 ZINC000127265407 530346624 /nfs/dbraw/zinc/34/66/24/530346624.db2.gz MYTKRZWCEGUHHQ-JTQLQIEISA-N 1 2 387.234 -0.722 10 0 GBAELO CN(CC(=O)N1CCOCC1)C(=O)C[NH+]1CCC(Cc2nccn2C)CC1 ZINC000155172441 1072448695 /nfs/dbraw/zinc/44/86/95/1072448695.db2.gz VCCKHCWWMWQBHF-UHFFFAOYSA-N 1 2 377.489 -0.008 10 0 GBAELO Cn1nc(Br)c2c1ncn(CC(=O)NC[C@@H]1C[N@@H+](C)CCO1)c2=O ZINC000171404041 530134228 /nfs/dbraw/zinc/13/42/28/530134228.db2.gz RRKVERPMJXSEAC-SECBINFHSA-N 1 2 399.249 -0.661 10 0 GBAELO Cn1nc(Br)c2c1ncn(CC(=O)NC[C@@H]1C[N@H+](C)CCO1)c2=O ZINC000171404041 530134226 /nfs/dbraw/zinc/13/42/26/530134226.db2.gz RRKVERPMJXSEAC-SECBINFHSA-N 1 2 399.249 -0.661 10 0 GBAELO Cn1nc(Br)c2c1ncn(CC(=O)NC[C@H]1C[N@@H+](C)CCO1)c2=O ZINC000171404045 530134014 /nfs/dbraw/zinc/13/40/14/530134014.db2.gz RRKVERPMJXSEAC-VIFPVBQESA-N 1 2 399.249 -0.661 10 0 GBAELO Cn1nc(Br)c2c1ncn(CC(=O)NC[C@H]1C[N@H+](C)CCO1)c2=O ZINC000171404045 530134013 /nfs/dbraw/zinc/13/40/13/530134013.db2.gz RRKVERPMJXSEAC-VIFPVBQESA-N 1 2 399.249 -0.661 10 0 GBAELO O=C(Cn1cc(Br)c(=O)[nH]c1=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000172766212 530328264 /nfs/dbraw/zinc/32/82/64/530328264.db2.gz ZPHMLPDIPKJSCV-JTQLQIEISA-N 1 2 387.234 -0.768 10 0 GBAELO O=C(Cn1cc(Br)c(=O)[nH]c1=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000172766218 530328209 /nfs/dbraw/zinc/32/82/09/530328209.db2.gz ZPHMLPDIPKJSCV-SNVBAGLBSA-N 1 2 387.234 -0.768 10 0 GBAELO Cc1nc(CN2CCC[N@H+](CCNS(=O)(=O)c3cnn(C)c3)CC2)no1 ZINC000173687220 1073857011 /nfs/dbraw/zinc/85/70/11/1073857011.db2.gz CYOBRFXRUKEVSR-UHFFFAOYSA-N 1 2 383.478 -0.402 10 0 GBAELO Cc1nc(CN2CCC[N@@H+](CCNS(=O)(=O)c3cnn(C)c3)CC2)no1 ZINC000173687220 1073857002 /nfs/dbraw/zinc/85/70/02/1073857002.db2.gz CYOBRFXRUKEVSR-UHFFFAOYSA-N 1 2 383.478 -0.402 10 0 GBAELO O=C(NC[C@@H]1C[NH+]2CCN1CC2)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 ZINC000178612314 1073862780 /nfs/dbraw/zinc/86/27/80/1073862780.db2.gz CMXVVPNTUZNJSR-CQSZACIVSA-N 1 2 382.461 -0.004 10 0 GBAELO O=C(NC[C@H]1C[NH+]2CCN1CC2)c1ccc(F)c(S(=O)(=O)NC2CC2)c1 ZINC000178612324 1073862597 /nfs/dbraw/zinc/86/25/97/1073862597.db2.gz CMXVVPNTUZNJSR-AWEZNQCLSA-N 1 2 382.461 -0.004 10 0 GBAELO Cn1cc(Br)cc(NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)c1=O ZINC000178956135 530328568 /nfs/dbraw/zinc/32/85/68/530328568.db2.gz BXUJHINSDOCXPV-LLVKDONJSA-N 1 2 398.261 -0.798 10 0 GBAELO Cn1cc(Br)cc(NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)c1=O ZINC000178956144 530328856 /nfs/dbraw/zinc/32/88/56/530328856.db2.gz BXUJHINSDOCXPV-NSHDSACASA-N 1 2 398.261 -0.798 10 0 GBAELO O=C(NC[C@@H]1C[NH+]2CCN1CC2)C(=O)Nc1ccn(CCc2ccncc2)n1 ZINC000178959465 1073863713 /nfs/dbraw/zinc/86/37/13/1073863713.db2.gz ZSDZRJJGYIMCDN-MRXNPFEDSA-N 1 2 383.456 -0.425 10 0 GBAELO O=C(NC[C@H]1C[NH+]2CCN1CC2)C(=O)Nc1ccn(CCc2ccncc2)n1 ZINC000178959473 1073864320 /nfs/dbraw/zinc/86/43/20/1073864320.db2.gz ZSDZRJJGYIMCDN-INIZCTEOSA-N 1 2 383.456 -0.425 10 0 GBAELO O=C(NC[C@@H]1C[NH+]2CCN1CC2)C(=O)Nc1cccn(Cc2ccccc2)c1=O ZINC000178960472 1073863741 /nfs/dbraw/zinc/86/37/41/1073863741.db2.gz NSABMROIWCEASD-QGZVFWFLSA-N 1 2 395.463 -0.049 10 0 GBAELO O=C(NC[C@H]1C[NH+]2CCN1CC2)C(=O)Nc1cccn(Cc2ccccc2)c1=O ZINC000178960482 1073864234 /nfs/dbraw/zinc/86/42/34/1073864234.db2.gz NSABMROIWCEASD-KRWDZBQOSA-N 1 2 395.463 -0.049 10 0 GBAELO Cc1cc(C)n(-c2ccc(NC(=O)C(=O)NC[C@@H]3C[NH+]4CCN3CC4)cn2)n1 ZINC000178961531 1073864036 /nfs/dbraw/zinc/86/40/36/1073864036.db2.gz HRFMVTAEKKCJPG-MRXNPFEDSA-N 1 2 383.456 -0.061 10 0 GBAELO Cc1cc(C)n(-c2ccc(NC(=O)C(=O)NC[C@H]3C[NH+]4CCN3CC4)cn2)n1 ZINC000178961543 1073863665 /nfs/dbraw/zinc/86/36/65/1073863665.db2.gz HRFMVTAEKKCJPG-INIZCTEOSA-N 1 2 383.456 -0.061 10 0 GBAELO O=C(NC[C@@H]1C[NH+]2CCN1CC2)C(=O)Nc1cccc(Cl)c1-n1cncn1 ZINC000178963458 1073864335 /nfs/dbraw/zinc/86/43/35/1073864335.db2.gz ZYYWOIVLAIZBSC-GFCCVEGCSA-N 1 2 389.847 -0.025 10 0 GBAELO O=C(NC[C@H]1C[NH+]2CCN1CC2)C(=O)Nc1cccc(Cl)c1-n1cncn1 ZINC000178963469 1073863975 /nfs/dbraw/zinc/86/39/75/1073863975.db2.gz ZYYWOIVLAIZBSC-LBPRGKRZSA-N 1 2 389.847 -0.025 10 0 GBAELO Cc1nc(C)n(-c2ccccc2NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)n1 ZINC000178966265 1073863611 /nfs/dbraw/zinc/86/36/11/1073863611.db2.gz ADVHHGOMETXPFI-OAHLLOKOSA-N 1 2 383.456 -0.061 10 0 GBAELO Cc1nc(C)n(-c2ccccc2NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)n1 ZINC000178966275 1073864176 /nfs/dbraw/zinc/86/41/76/1073864176.db2.gz ADVHHGOMETXPFI-HNNXBMFYSA-N 1 2 383.456 -0.061 10 0 GBAELO Cn1cc(NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)cc(Br)c1=O ZINC000179903537 530328535 /nfs/dbraw/zinc/32/85/35/530328535.db2.gz ZPCLUYXLDXTOOF-LLVKDONJSA-N 1 2 398.261 -0.798 10 0 GBAELO Cn1cc(NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)cc(Br)c1=O ZINC000179903553 530328551 /nfs/dbraw/zinc/32/85/51/530328551.db2.gz ZPCLUYXLDXTOOF-NSHDSACASA-N 1 2 398.261 -0.798 10 0 GBAELO Cn1cc([C@@H]2C[NH2+]CCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cn1 ZINC000181688492 1073869286 /nfs/dbraw/zinc/86/92/86/1073869286.db2.gz AFCHNGCDGVPLGG-INIZCTEOSA-N 1 2 390.469 -0.054 10 0 GBAELO Cn1cc([C@H]2C[NH2+]CCN2S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cn1 ZINC000181688511 1073869538 /nfs/dbraw/zinc/86/95/38/1073869538.db2.gz AFCHNGCDGVPLGG-MRXNPFEDSA-N 1 2 390.469 -0.054 10 0 GBAELO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@H+]1CCCN(c2ccccn2)CC1 ZINC000183863022 1073871540 /nfs/dbraw/zinc/87/15/40/1073871540.db2.gz QMRFUIUYSXKBII-ZDUSSCGKSA-N 1 2 386.456 -0.155 10 0 GBAELO C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+]1CCCN(c2ccccn2)CC1 ZINC000183863022 1073871536 /nfs/dbraw/zinc/87/15/36/1073871536.db2.gz QMRFUIUYSXKBII-ZDUSSCGKSA-N 1 2 386.456 -0.155 10 0 GBAELO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@H+]1CCCN(c2ccccn2)CC1 ZINC000183863046 1073871454 /nfs/dbraw/zinc/87/14/54/1073871454.db2.gz QMRFUIUYSXKBII-CYBMUJFWSA-N 1 2 386.456 -0.155 10 0 GBAELO C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)[N@@H+]1CCCN(c2ccccn2)CC1 ZINC000183863046 1073871443 /nfs/dbraw/zinc/87/14/43/1073871443.db2.gz QMRFUIUYSXKBII-CYBMUJFWSA-N 1 2 386.456 -0.155 10 0 GBAELO Cn1cnc2c1c(=O)n(CC(=O)N1CCCN(c3cccc[nH+]3)CC1)c(=O)n2C ZINC000186471051 1073885663 /nfs/dbraw/zinc/88/56/63/1073885663.db2.gz VROUBDHMXDNIPH-UHFFFAOYSA-N 1 2 397.439 -0.432 10 0 GBAELO Cn1c2ncn(CC(=O)N3CCCN(c4cccc[nH+]4)CC3)c2c(=O)n(C)c1=O ZINC000186486426 1073885316 /nfs/dbraw/zinc/88/53/16/1073885316.db2.gz GIENXYXFEZEBAL-UHFFFAOYSA-N 1 2 397.439 -0.432 10 0 GBAELO COc1ccc(C(=O)N[C@@H]2C[C@H](Cn3cc(C[NH+](C)C)nn3)[C@@H](O)[C@H]2O)cc1 ZINC000225509740 291095718 /nfs/dbraw/zinc/09/57/18/291095718.db2.gz CLUGDUFNSOEIQN-PILAGYSTSA-N 1 2 389.456 -0.111 10 0 biogenic GBAELO C[N@H+]1CCO[C@H]2CCN(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)C[C@H]21 ZINC000328862625 530273608 /nfs/dbraw/zinc/27/36/08/530273608.db2.gz FRDGUKPUZGXXNK-CABCVRRESA-N 1 2 395.547 -0.607 10 0 GBAELO C[N@@H+]1CCO[C@H]2CCN(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)C[C@H]21 ZINC000328862625 530273604 /nfs/dbraw/zinc/27/36/04/530273604.db2.gz FRDGUKPUZGXXNK-CABCVRRESA-N 1 2 395.547 -0.607 10 0 GBAELO C[N@H+]1CCO[C@H]2CCN(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)C[C@@H]21 ZINC000328862626 530273584 /nfs/dbraw/zinc/27/35/84/530273584.db2.gz FRDGUKPUZGXXNK-GJZGRUSLSA-N 1 2 395.547 -0.607 10 0 GBAELO C[N@@H+]1CCO[C@H]2CCN(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)C[C@@H]21 ZINC000328862626 530273583 /nfs/dbraw/zinc/27/35/83/530273583.db2.gz FRDGUKPUZGXXNK-GJZGRUSLSA-N 1 2 395.547 -0.607 10 0 GBAELO C[N@H+]1CCO[C@@H]2CCN(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)C[C@H]21 ZINC000328862627 530273388 /nfs/dbraw/zinc/27/33/88/530273388.db2.gz FRDGUKPUZGXXNK-HUUCEWRRSA-N 1 2 395.547 -0.607 10 0 GBAELO C[N@@H+]1CCO[C@@H]2CCN(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)C[C@H]21 ZINC000328862627 530273387 /nfs/dbraw/zinc/27/33/87/530273387.db2.gz FRDGUKPUZGXXNK-HUUCEWRRSA-N 1 2 395.547 -0.607 10 0 GBAELO C[N@H+]1CCO[C@@H]2CCN(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)C[C@@H]21 ZINC000328862628 530273454 /nfs/dbraw/zinc/27/34/54/530273454.db2.gz FRDGUKPUZGXXNK-LSDHHAIUSA-N 1 2 395.547 -0.607 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BGYWNYTVNXABDM-OAHLLOKOSA-N 1 2 381.502 -0.450 10 0 GBAELO Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)C2CCN(S(N)(=O)=O)CC2)CC1 ZINC000408174115 1073434362 /nfs/dbraw/zinc/43/43/62/1073434362.db2.gz GYUBXKCDAACEGG-UHFFFAOYSA-N 1 2 398.533 -0.403 10 0 GBAELO CCOC(=O)C1CCN(S(=O)(=O)N2CC[C@H]([NH+]3CCOCC3)C2)CC1 ZINC000408232009 530190651 /nfs/dbraw/zinc/19/06/51/530190651.db2.gz LCTAPAWQGCVLDL-HNNXBMFYSA-N 1 2 375.491 -0.087 10 0 GBAELO CCOC(=O)C1CCN(S(=O)(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)CC1 ZINC000408232010 530190888 /nfs/dbraw/zinc/19/08/88/530190888.db2.gz LCTAPAWQGCVLDL-OAHLLOKOSA-N 1 2 375.491 -0.087 10 0 GBAELO O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000408232870 1073579063 /nfs/dbraw/zinc/57/90/63/1073579063.db2.gz QMPWXPUAFBUBGS-AWEZNQCLSA-N 1 2 398.485 -0.418 10 0 GBAELO O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000408232871 1073578513 /nfs/dbraw/zinc/57/85/13/1073578513.db2.gz QMPWXPUAFBUBGS-CQSZACIVSA-N 1 2 398.485 -0.418 10 0 GBAELO C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000408237723 1073581858 /nfs/dbraw/zinc/58/18/58/1073581858.db2.gz RSINWWSWSOXQFV-CVEARBPZSA-N 1 2 388.534 -0.030 10 0 GBAELO C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000408237723 1073581843 /nfs/dbraw/zinc/58/18/43/1073581843.db2.gz RSINWWSWSOXQFV-CVEARBPZSA-N 1 2 388.534 -0.030 10 0 GBAELO C[C@H]1CN(S(=O)(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)[C@@H](C)CO1 ZINC000408237724 1073582156 /nfs/dbraw/zinc/58/21/56/1073582156.db2.gz RSINWWSWSOXQFV-HOTGVXAUSA-N 1 2 388.534 -0.030 10 0 GBAELO C[C@H]1CN(S(=O)(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)[C@@H](C)CO1 ZINC000408237724 1073582144 /nfs/dbraw/zinc/58/21/44/1073582144.db2.gz RSINWWSWSOXQFV-HOTGVXAUSA-N 1 2 388.534 -0.030 10 0 GBAELO C[C@@H]1CN(S(=O)(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)[C@H](C)CO1 ZINC000408237725 1073582215 /nfs/dbraw/zinc/58/22/15/1073582215.db2.gz RSINWWSWSOXQFV-HZPDHXFCSA-N 1 2 388.534 -0.030 10 0 GBAELO C[C@@H]1CN(S(=O)(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)[C@H](C)CO1 ZINC000408237725 1073582204 /nfs/dbraw/zinc/58/22/04/1073582204.db2.gz RSINWWSWSOXQFV-HZPDHXFCSA-N 1 2 388.534 -0.030 10 0 GBAELO C[C@@H]1CN(S(=O)(=O)N2CCC[N@@H+](CC(=O)N3CCCC3)CC2)[C@@H](C)CO1 ZINC000408237726 1073581487 /nfs/dbraw/zinc/58/14/87/1073581487.db2.gz RSINWWSWSOXQFV-JKSUJKDBSA-N 1 2 388.534 -0.030 10 0 GBAELO C[C@@H]1CN(S(=O)(=O)N2CCC[N@H+](CC(=O)N3CCCC3)CC2)[C@@H](C)CO1 ZINC000408237726 1073581475 /nfs/dbraw/zinc/58/14/75/1073581475.db2.gz RSINWWSWSOXQFV-JKSUJKDBSA-N 1 2 388.534 -0.030 10 0 GBAELO CC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)[nH]1 ZINC000408390379 1073695698 /nfs/dbraw/zinc/69/56/98/1073695698.db2.gz VDVRHVWHNFUURY-UHFFFAOYSA-N 1 2 383.474 -0.533 10 0 GBAELO CC(C)[C@@H]1OCC[C@H]1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000408392579 1073697777 /nfs/dbraw/zinc/69/77/77/1073697777.db2.gz IAEXIMJVDJDNRZ-CVEARBPZSA-N 1 2 388.534 -0.316 10 0 GBAELO CC(C)[C@@H]1OCC[C@@H]1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000408392581 1073698078 /nfs/dbraw/zinc/69/80/78/1073698078.db2.gz IAEXIMJVDJDNRZ-HOTGVXAUSA-N 1 2 388.534 -0.316 10 0 GBAELO CC(C)[C@H]1OCC[C@H]1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000408392583 1073697910 /nfs/dbraw/zinc/69/79/10/1073697910.db2.gz IAEXIMJVDJDNRZ-HZPDHXFCSA-N 1 2 388.534 -0.316 10 0 GBAELO CC(C)[C@H]1OCC[C@@H]1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000408392585 1073697982 /nfs/dbraw/zinc/69/79/82/1073697982.db2.gz IAEXIMJVDJDNRZ-JKSUJKDBSA-N 1 2 388.534 -0.316 10 0 GBAELO Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NC[C@H]3CCn4cc[nH+]c4C3)cnc21 ZINC000583615505 570800961 /nfs/dbraw/zinc/80/09/61/570800961.db2.gz ZQYTYYFHRZUBFQ-JTQLQIEISA-N 1 2 390.425 -0.229 10 0 GBAELO Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NC[C@@H]3CCn4cc[nH+]c4C3)cnc21 ZINC000583615506 570800994 /nfs/dbraw/zinc/80/09/94/570800994.db2.gz ZQYTYYFHRZUBFQ-SNVBAGLBSA-N 1 2 390.425 -0.229 10 0 GBAELO Cc1[nH]nc(I)c1C(=O)NC[C@@H](O)C[NH+]1CCOCC1 ZINC000895662650 637399485 /nfs/dbraw/zinc/39/94/85/637399485.db2.gz GRWBUHFZFJYTII-SECBINFHSA-N 1 2 394.213 -0.254 10 0 GBAELO Cc1[nH]nc(I)c1C(=O)NC[C@H](O)C[NH+]1CCOCC1 ZINC000895662651 637399611 /nfs/dbraw/zinc/39/96/11/637399611.db2.gz GRWBUHFZFJYTII-VIFPVBQESA-N 1 2 394.213 -0.254 10 0 GBAELO