smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])N1CCC[C@@H](C[NH2+]Cc2cccc(Cl)c2O)C1 ZINC000834098482 606008386 /nfs/dbraw/zinc/00/83/86/606008386.db2.gz KRGANMOCJXGIRJ-JTQLQIEISA-N 0 2 298.770 2.525 20 10 CFCDLN O=C([O-])N1CCC(C[NH2+]Cc2cccc(Cl)c2O)CC1 ZINC000834077344 606008417 /nfs/dbraw/zinc/00/84/17/606008417.db2.gz GUZJTJCVCYYQGZ-UHFFFAOYSA-N 0 2 298.770 2.525 20 10 CFCDLN C[NH+](C)[C@@H]1CCCN(Cc2cc(F)cc(F)c2O)CC1 ZINC000894567137 619420514 /nfs/dbraw/zinc/42/05/14/619420514.db2.gz RTHPKGXDLQTNHG-CYBMUJFWSA-N 0 2 284.350 2.587 20 10 CFCDLN Cc1cc(O)ccc1NS(=O)(=O)c1cccc(F)c1F ZINC000151873320 619969584 /nfs/dbraw/zinc/96/95/84/619969584.db2.gz LIROMXXPOYSUMO-UHFFFAOYSA-N 0 2 299.298 2.780 20 10 CFCDLN Cc1cc(NS(=O)(=O)c2cc(F)ccc2F)ccc1O ZINC000148636694 620251712 /nfs/dbraw/zinc/25/17/12/620251712.db2.gz KPYVUIBZPAWYKS-UHFFFAOYSA-N 0 2 299.298 2.780 20 10 CFCDLN Oc1c(F)cc(F)cc1CN[C@@H](c1ncccn1)C1CC1 ZINC000922578080 626314844 /nfs/dbraw/zinc/31/48/44/626314844.db2.gz YGHBFCHAYDNRLF-CYBMUJFWSA-N 0 2 291.301 2.701 20 10 CFCDLN C[C@@H]([NH2+]C1(C(F)F)CC1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000800502711 630393262 /nfs/dbraw/zinc/39/32/62/630393262.db2.gz XGEVMJUUGURHCR-SSDOTTSWSA-N 0 2 272.251 2.749 20 10 CFCDLN C[N@H+](Cc1cnccn1)Cc1cc(Cl)c(F)cc1O ZINC000816498201 632471393 /nfs/dbraw/zinc/47/13/93/632471393.db2.gz KXOJONVTKBYLNP-UHFFFAOYSA-N 0 2 281.718 2.607 20 10 CFCDLN C[N@H+](Cc1cnccn1)Cc1cc(Cl)c(F)cc1[O-] ZINC000816498201 632471400 /nfs/dbraw/zinc/47/14/00/632471400.db2.gz KXOJONVTKBYLNP-UHFFFAOYSA-N 0 2 281.718 2.607 20 10 CFCDLN C[N@@H+](Cc1cnccn1)Cc1cc(Cl)c(F)cc1[O-] ZINC000816498201 632471407 /nfs/dbraw/zinc/47/14/07/632471407.db2.gz KXOJONVTKBYLNP-UHFFFAOYSA-N 0 2 281.718 2.607 20 10 CFCDLN C[N@H+](CC1(C)CCC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846280200 632682622 /nfs/dbraw/zinc/68/26/22/632682622.db2.gz UXUPOTJVYBBNPO-UHFFFAOYSA-N 0 2 263.337 2.776 20 10 CFCDLN C[N@@H+](CC1(C)CCC1)c1ccc(OCC(=O)[O-])cc1 ZINC000846280200 632682627 /nfs/dbraw/zinc/68/26/27/632682627.db2.gz UXUPOTJVYBBNPO-UHFFFAOYSA-N 0 2 263.337 2.776 20 10 CFCDLN C[C@@H](NCc1cscn1)c1ccc(F)cc1O ZINC000108941640 633744544 /nfs/dbraw/zinc/74/45/44/633744544.db2.gz OJPBDILCZXWEGK-MRVPVSSYSA-N 0 2 252.314 2.839 20 10 CFCDLN C[C@@H]([NH2+]Cc1cscn1)c1ccc(F)cc1[O-] ZINC000108941640 633744553 /nfs/dbraw/zinc/74/45/53/633744553.db2.gz OJPBDILCZXWEGK-MRVPVSSYSA-N 0 2 252.314 2.839 20 10 CFCDLN C/C=C\C[C@@H](NCc1ccc(F)c(F)c1O)C(=O)OCC ZINC000877477180 643294583 /nfs/dbraw/zinc/29/45/83/643294583.db2.gz ZNKYPGDIDGGHSX-KTLBGCOUSA-N 0 2 299.317 2.658 20 10 CFCDLN C[C@H]1C[C@@H]([NH+](C)Cc2cc(Cl)ccc2O)CC[N@H+]1C ZINC000093644260 650943668 /nfs/dbraw/zinc/94/36/68/650943668.db2.gz BTZDCOSOFDEULL-FZMZJTMJSA-N 0 2 282.815 2.960 20 10 CFCDLN C[C@H]1C[C@@H]([N@H+](C)Cc2cc(Cl)ccc2O)CC[NH+]1C ZINC000093644260 650943671 /nfs/dbraw/zinc/94/36/71/650943671.db2.gz BTZDCOSOFDEULL-FZMZJTMJSA-N 0 2 282.815 2.960 20 10 CFCDLN CN(Cc1cnn(C)c1)Cc1cc(F)c(Cl)cc1O ZINC001237948019 779213866 /nfs/dbraw/zinc/21/38/66/779213866.db2.gz YGDNWNODQLQCJN-UHFFFAOYSA-N 0 2 283.734 2.550 20 10 CFCDLN CC[N@H+](CCn1cc[nH+]c1)Cc1cc(F)cc(C)c1O ZINC001238067434 779243985 /nfs/dbraw/zinc/24/39/85/779243985.db2.gz PDGMOELLYZOVGG-UHFFFAOYSA-N 0 2 277.343 2.558 20 10 CFCDLN CN(C)c1ccc(CN(C)C(=O)[C@@H](F)C(F)(F)F)cc1 ZINC000277433826 522169805 /nfs/dbraw/zinc/16/98/05/522169805.db2.gz NEKXEJNHLGERTF-LLVKDONJSA-N 0 2 292.276 2.611 20 10 CFCDLN CN(C)c1ccc(CN(C)C(=O)C(F)C(F)(F)F)cc1 ZINC000277433826 522169824 /nfs/dbraw/zinc/16/98/24/522169824.db2.gz NEKXEJNHLGERTF-LLVKDONJSA-N 0 2 292.276 2.611 20 10 CFCDLN O=C([O-])C[N@@H+](C/C=C\Cl)Cc1cc(Cl)ccc1O ZINC000833247786 604674226 /nfs/dbraw/zinc/67/42/26/604674226.db2.gz YMFQKIKQMMPWRW-RJRFIUFISA-N 0 2 290.146 2.685 20 10 CFCDLN O=C([O-])C[N@H+](C/C=C\Cl)Cc1cc(Cl)ccc1O ZINC000833247786 604674227 /nfs/dbraw/zinc/67/42/27/604674227.db2.gz YMFQKIKQMMPWRW-RJRFIUFISA-N 0 2 290.146 2.685 20 10 CFCDLN O=C([O-])[C@@H]1CC12CC[NH+](Cc1cccc(Cl)c1O)CC2 ZINC000833771357 605243570 /nfs/dbraw/zinc/24/35/70/605243570.db2.gz BOHCYLULUKCBTG-NSHDSACASA-N 0 2 295.766 2.732 20 10 CFCDLN CCOC(=O)[C@H](C)NCc1cc(Cl)cc(Cl)c1O ZINC000049368318 618081187 /nfs/dbraw/zinc/08/11/87/618081187.db2.gz WPWGCOGASZUWGE-ZETCQYMHSA-N 0 2 292.162 2.740 20 10 CFCDLN COCC[N@H+](CCF)Cc1cc(Cl)c(F)cc1[O-] ZINC000827049018 623930407 /nfs/dbraw/zinc/93/04/07/623930407.db2.gz ULJISCNCNMEUMU-UHFFFAOYSA-N 0 2 279.714 2.603 20 10 CFCDLN COCC[N@@H+](CCF)Cc1cc(Cl)c(F)cc1[O-] ZINC000827049018 623930409 /nfs/dbraw/zinc/93/04/09/623930409.db2.gz ULJISCNCNMEUMU-UHFFFAOYSA-N 0 2 279.714 2.603 20 10 CFCDLN Oc1ccc(Cl)c(F)c1C[NH2+][C@H]1CCN(CC2CC2)C1 ZINC000790960913 629274233 /nfs/dbraw/zinc/27/42/33/629274233.db2.gz LLRNAUUWSHHTKY-NSHDSACASA-N 0 2 298.789 2.759 20 10 CFCDLN Oc1c(Cl)cc(Cl)cc1CN1CCO[C@H](CF)C1 ZINC000840954914 631283521 /nfs/dbraw/zinc/28/35/21/631283521.db2.gz NFQBYLOLVVXBJT-SNVBAGLBSA-N 0 2 294.153 2.869 20 10 CFCDLN Cc1cc(N(C)C)ccc1CNC(=O)C(F)C(F)(F)F ZINC000810410647 631368841 /nfs/dbraw/zinc/36/88/41/631368841.db2.gz AEGKPBKVFKMPSW-NSHDSACASA-N 0 2 292.276 2.578 20 10 CFCDLN Cc1cc(N(C)C)ccc1CNC(=O)[C@H](F)C(F)(F)F ZINC000810410647 631368844 /nfs/dbraw/zinc/36/88/44/631368844.db2.gz AEGKPBKVFKMPSW-NSHDSACASA-N 0 2 292.276 2.578 20 10 CFCDLN CC(F)(F)C[NH2+]Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000815146544 632217182 /nfs/dbraw/zinc/21/71/82/632217182.db2.gz FUYVWGQMJNPTSP-UHFFFAOYSA-N 0 2 280.658 2.699 20 10 CFCDLN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCC[C@H](F)C2)c1[O-] ZINC000846120566 632640422 /nfs/dbraw/zinc/64/04/22/632640422.db2.gz SAVQWCKFTVWERM-JTQLQIEISA-N 0 2 288.706 2.888 20 10 CFCDLN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCC[C@H](F)C2)c1[O-] ZINC000846120566 632640427 /nfs/dbraw/zinc/64/04/27/632640427.db2.gz SAVQWCKFTVWERM-JTQLQIEISA-N 0 2 288.706 2.888 20 10 CFCDLN O=C(NCc1cc(Cl)ccc1O)C(F)C(F)(F)F ZINC000846474628 632716077 /nfs/dbraw/zinc/71/60/77/632716077.db2.gz XMZSMPGDXCAPLH-QMMMGPOBSA-N 0 2 285.624 2.562 20 10 CFCDLN O=C(NCc1cc(Cl)ccc1O)[C@H](F)C(F)(F)F ZINC000846474628 632716084 /nfs/dbraw/zinc/71/60/84/632716084.db2.gz XMZSMPGDXCAPLH-QMMMGPOBSA-N 0 2 285.624 2.562 20 10 CFCDLN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](Cc2cccc(Cl)c2O)C1 ZINC000817881047 632717107 /nfs/dbraw/zinc/71/71/07/632717107.db2.gz FIVWHOMSXXBFSJ-MWLCHTKSSA-N 0 2 283.755 2.588 20 10 CFCDLN C[C@@H]1C[C@@H](C(=O)[O-])C[N@@H+](Cc2cccc(Cl)c2O)C1 ZINC000817881047 632717110 /nfs/dbraw/zinc/71/71/10/632717110.db2.gz FIVWHOMSXXBFSJ-MWLCHTKSSA-N 0 2 283.755 2.588 20 10 CFCDLN O=C([O-])[C@H](C[NH2+]Cc1cccc(Cl)c1O)C1CCC1 ZINC000854248462 635271673 /nfs/dbraw/zinc/27/16/73/635271673.db2.gz XDLIWCJDGWAULF-LLVKDONJSA-N 0 2 283.755 2.636 20 10 CFCDLN CCn1cc(Cl)c(NCc2cc([N+](=O)[O-])ccc2O)n1 ZINC000886368203 646990437 /nfs/dbraw/zinc/99/04/37/646990437.db2.gz HIAQGAOTJQAXDH-UHFFFAOYSA-N 0 2 296.714 2.782 20 10 CFCDLN C[C@@H](N[C@@H](C)c1cc([N+](=O)[O-])ccc1O)C(F)(F)F ZINC000287336026 296149623 /nfs/dbraw/zinc/14/96/23/296149623.db2.gz MSSSRMUXVLJJAU-NKWVEPMBSA-N 0 2 278.230 2.902 20 10 CFCDLN C[N@@H+]1CC[C@@H]2CC[NH+](Cc3cc(Cl)ccc3O)[C@@H]2C1 ZINC000359909360 381671876 /nfs/dbraw/zinc/67/18/76/381671876.db2.gz YXXNKVGQUCWZQB-BXUZGUMPSA-N 0 2 280.799 2.572 20 10 CFCDLN C[N@H+]1CC[C@@H]2CC[NH+](Cc3cc(Cl)ccc3O)[C@@H]2C1 ZINC000359909360 381671882 /nfs/dbraw/zinc/67/18/82/381671882.db2.gz YXXNKVGQUCWZQB-BXUZGUMPSA-N 0 2 280.799 2.572 20 10 CFCDLN C[NH+]1CC[C@@H]2CC[N@H+](Cc3cc(Cl)ccc3O)[C@@H]2C1 ZINC000359909360 381671888 /nfs/dbraw/zinc/67/18/88/381671888.db2.gz YXXNKVGQUCWZQB-BXUZGUMPSA-N 0 2 280.799 2.572 20 10 CFCDLN [O-]c1c(Cl)cc(Cl)cc1C[N@H+]1CC[C@](F)(CO)C1 ZINC000802661509 630536828 /nfs/dbraw/zinc/53/68/28/630536828.db2.gz RMRSCGUZEBTCTO-GFCCVEGCSA-N 0 2 294.153 2.605 20 10 CFCDLN [O-]c1c(Cl)cc(Cl)cc1C[N@@H+]1CC[C@](F)(CO)C1 ZINC000802661509 630536830 /nfs/dbraw/zinc/53/68/30/630536830.db2.gz RMRSCGUZEBTCTO-GFCCVEGCSA-N 0 2 294.153 2.605 20 10 CFCDLN OC[C@@]1(F)CCN(Cc2cc(Cl)cc(Cl)c2O)C1 ZINC000802661509 630536833 /nfs/dbraw/zinc/53/68/33/630536833.db2.gz RMRSCGUZEBTCTO-GFCCVEGCSA-N 0 2 294.153 2.605 20 10 CFCDLN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCC[C@@H](F)C2)c1[O-] ZINC000846120567 632640694 /nfs/dbraw/zinc/64/06/94/632640694.db2.gz SAVQWCKFTVWERM-SNVBAGLBSA-N 0 2 288.706 2.888 20 10 CFCDLN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCC[C@@H](F)C2)c1[O-] ZINC000846120567 632640700 /nfs/dbraw/zinc/64/07/00/632640700.db2.gz SAVQWCKFTVWERM-SNVBAGLBSA-N 0 2 288.706 2.888 20 10 CFCDLN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1Cc1cccc(Cl)c1O ZINC000817881441 632717035 /nfs/dbraw/zinc/71/70/35/632717035.db2.gz SJWABOVLZAWCPN-ONGXEEELSA-N 0 2 283.755 2.731 20 10 CFCDLN C[C@H]1CC[C@H](C(=O)[O-])C[N@H+]1Cc1cccc(Cl)c1O ZINC000817881441 632717042 /nfs/dbraw/zinc/71/70/42/632717042.db2.gz SJWABOVLZAWCPN-ONGXEEELSA-N 0 2 283.755 2.731 20 10 CFCDLN C[C@@H]1C[N@H+](Cc2cccc(Cl)c2O)CC[C@H]1C(=O)[O-] ZINC000859815739 636706619 /nfs/dbraw/zinc/70/66/19/636706619.db2.gz RSFUSXRUSXMKCV-MWLCHTKSSA-N 0 2 283.755 2.588 20 10 CFCDLN C[C@@H]1C[N@@H+](Cc2cccc(Cl)c2O)CC[C@H]1C(=O)[O-] ZINC000859815739 636706624 /nfs/dbraw/zinc/70/66/24/636706624.db2.gz RSFUSXRUSXMKCV-MWLCHTKSSA-N 0 2 283.755 2.588 20 10 CFCDLN C[N@@H+]1CC[C@@H]2C[NH+](Cc3c(O)ccc(F)c3Cl)C[C@@H]2C1 ZINC001237125274 779020025 /nfs/dbraw/zinc/02/00/25/779020025.db2.gz XHWORQCDTRYMBW-MNOVXSKESA-N 0 2 298.789 2.568 20 10 CFCDLN C[N@H+]1CC[C@@H]2C[NH+](Cc3c(O)ccc(F)c3Cl)C[C@@H]2C1 ZINC001237125274 779020028 /nfs/dbraw/zinc/02/00/28/779020028.db2.gz XHWORQCDTRYMBW-MNOVXSKESA-N 0 2 298.789 2.568 20 10 CFCDLN Cc1cccc(-c2noc(-c3cc(O)[nH]c(=O)c3)n2)c1C ZINC001212566282 781070527 /nfs/dbraw/zinc/07/05/27/781070527.db2.gz MBRABLWIZBDCIV-UHFFFAOYSA-N 0 2 283.287 2.827 20 10 CFCDLN C[C@H](N[C@@H]1CC[N@@H+]2CCCC[C@H]12)c1cc(F)cc(F)c1O ZINC000756430440 574236575 /nfs/dbraw/zinc/23/65/75/574236575.db2.gz ICHUINDMLOJWCN-COLVAYQJSA-N 0 2 296.361 2.948 20 10 CFCDLN C[C@H](N[C@@H]1CC[N@H+]2CCCC[C@H]12)c1cc(F)cc(F)c1O ZINC000756430440 574236576 /nfs/dbraw/zinc/23/65/76/574236576.db2.gz ICHUINDMLOJWCN-COLVAYQJSA-N 0 2 296.361 2.948 20 10 CFCDLN Cc1c(N[C@@H](C)c2cc([N+](=O)[O-])ccc2O)cnn1C ZINC000756875305 574270173 /nfs/dbraw/zinc/27/01/73/574270173.db2.gz WBEKJFXITSQADQ-QMMMGPOBSA-N 0 2 276.296 2.515 20 10 CFCDLN O=C([O-])CCCC[NH2+]Cc1cc(Cl)cc(F)c1O ZINC000821521931 598193601 /nfs/dbraw/zinc/19/36/01/598193601.db2.gz QRILVMCEWXFPTC-UHFFFAOYSA-N 0 2 275.707 2.529 20 10 CFCDLN O=C([O-])NCC1CC[NH+](Cc2cccc(Cl)c2O)CC1 ZINC000834225654 605991092 /nfs/dbraw/zinc/99/10/92/605991092.db2.gz MYBYUOVDAHMOKH-UHFFFAOYSA-N 0 2 298.770 2.525 20 10 CFCDLN CC(=O)c1ccc(O)c(NC(=O)C2=CC(=O)CS2)c1 ZINC000781436427 628548380 /nfs/dbraw/zinc/54/83/80/628548380.db2.gz RLHSIKHWUQGFHK-UHFFFAOYSA-N 0 2 277.301 2.614 20 10 CFCDLN Cc1cc(N(C)C)ccc1CNC(=O)C(F)C(F)(F)F ZINC000810410646 631369063 /nfs/dbraw/zinc/36/90/63/631369063.db2.gz AEGKPBKVFKMPSW-LLVKDONJSA-N 0 2 292.276 2.578 20 10 CFCDLN Cc1cc(N(C)C)ccc1CNC(=O)[C@@H](F)C(F)(F)F ZINC000810410646 631369068 /nfs/dbraw/zinc/36/90/68/631369068.db2.gz AEGKPBKVFKMPSW-LLVKDONJSA-N 0 2 292.276 2.578 20 10 CFCDLN C[C@@H](Nc1cnn(CCF)c1)c1cc([N+](=O)[O-])ccc1O ZINC000858491695 636271656 /nfs/dbraw/zinc/27/16/56/636271656.db2.gz NXGSAOXFYGBEMM-SECBINFHSA-N 0 2 294.286 2.640 20 10 CFCDLN C[C@@H]1C[N@H+](Cc2cccc(Cl)c2O)CC[C@@H]1C(=O)[O-] ZINC000859815738 636706498 /nfs/dbraw/zinc/70/64/98/636706498.db2.gz RSFUSXRUSXMKCV-KOLCDFICSA-N 0 2 283.755 2.588 20 10 CFCDLN C[C@@H]1C[N@@H+](Cc2cccc(Cl)c2O)CC[C@@H]1C(=O)[O-] ZINC000859815738 636706499 /nfs/dbraw/zinc/70/64/99/636706499.db2.gz RSFUSXRUSXMKCV-KOLCDFICSA-N 0 2 283.755 2.588 20 10 CFCDLN CCOC(=O)[C@H]1CCCCN1Cc1ccc(F)c(F)c1O ZINC000876538177 642910842 /nfs/dbraw/zinc/91/08/42/642910842.db2.gz DUPRDMZOZHLYRP-GFCCVEGCSA-N 0 2 299.317 2.588 20 10 CFCDLN 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