smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ncn(CC(O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2c(=O)n(C)c1=O ZINC000000717631 557068667 /nfs/dbraw/zinc/06/86/67/557068667.db2.gz XEOUXQCZUABJMW-UHFFFAOYSA-N 0 0 416.398 -2.758 50 0 HAAARN Cn1c2ncn(C[C@H](O)CN3C(=O)c4ccccc4S3(=O)=O)c2c(=O)n(C)c1=O ZINC000000952615 557125106 /nfs/dbraw/zinc/12/51/06/557125106.db2.gz CXLJNHSKZBCPIR-JTQLQIEISA-N 0 0 419.419 -1.361 50 0 HAAARN Cn1c2ncn(C[C@@H](O)CN3C(=O)c4ccccc4S3(=O)=O)c2c(=O)n(C)c1=O ZINC000000952616 557125226 /nfs/dbraw/zinc/12/52/26/557125226.db2.gz CXLJNHSKZBCPIR-SNVBAGLBSA-N 0 0 419.419 -1.361 50 0 HAAARN Cn1c2ncn(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)c2c(=O)n(C)c1=O ZINC000001069064 557168064 /nfs/dbraw/zinc/16/80/64/557168064.db2.gz DMZRIAKPKBNRAC-UHFFFAOYSA-N 0 0 400.399 -1.729 50 0 biogenic HAAARN Cn1c(Sc2ncnn2CC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001074034 568768621 /nfs/dbraw/zinc/76/86/21/568768621.db2.gz BZQLKTWWPSPVEU-UHFFFAOYSA-N 0 0 420.455 -1.428 50 0 biogenic HAAARN CN(C)c1nc(-c2nnc(-c3nc(N(C)C)nc(N(C)C)n3)n2N)nc(N(C)C)n1 ZINC000001446029 557266305 /nfs/dbraw/zinc/26/63/05/557266305.db2.gz IJOGGRFLNZNYSG-UHFFFAOYSA-N 0 0 414.482 -1.040 50 0 HAAARN O=C1Nc2c3c1cccc3c(S(=O)(=O)NCCO)cc2S(=O)(=O)NCCO ZINC000001773992 557286225 /nfs/dbraw/zinc/28/62/25/557286225.db2.gz FCZCWTQRSHOQMN-UHFFFAOYSA-N 0 0 415.449 -1.053 50 0 HAAARN CCOC(=O)C(Cc1cnc2c(=O)n(C)c(=O)n(C)c2n1)(NC(C)=O)C(=O)OCC ZINC000002077962 557308572 /nfs/dbraw/zinc/30/85/72/557308572.db2.gz QCRWDLWASKOKOD-UHFFFAOYSA-N 0 0 421.410 -1.429 50 0 HAAARN Cn1c(N)c(C(=O)COC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)c(=O)n(C)c1=O ZINC000002646064 568794919 /nfs/dbraw/zinc/79/49/19/568794919.db2.gz PVLMAXUKYLWJQW-UHFFFAOYSA-N 0 0 415.362 -1.905 50 0 HAAARN CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 ZINC000002653330 568797133 /nfs/dbraw/zinc/79/71/33/568797133.db2.gz BLTKKWYDCDEWIB-UHFFFAOYSA-N 0 0 410.408 -1.386 50 0 HAAARN Cn1c(N)c(C(=O)COC(=O)CNC(=O)COc2ccccc2)c(=O)n(C)c1=O ZINC000002663625 568799692 /nfs/dbraw/zinc/79/96/92/568799692.db2.gz SLTSTTKRMZSOEX-UHFFFAOYSA-N 0 0 404.379 -1.413 50 0 HAAARN Cn1c(=O)cc(NC(=O)CCCC(=O)Nc2cc(=O)n(C)c(=O)n2C)n(C)c1=O ZINC000002745481 557756854 /nfs/dbraw/zinc/75/68/54/557756854.db2.gz SYPCPWVSGMFOKF-UHFFFAOYSA-N 0 0 406.399 -1.771 50 0 HAAARN Cn1cc(S(=O)(=O)N2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)cn1 ZINC000002803661 557763278 /nfs/dbraw/zinc/76/32/78/557763278.db2.gz BOARUDYLCYQZKR-UHFFFAOYSA-N 0 0 419.529 -1.075 50 0 HAAARN O=C(NC1C=NC(=O)NC1=O)c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O ZINC000002902776 557771174 /nfs/dbraw/zinc/77/11/74/557771174.db2.gz PNRCAXXQGDCLPX-UHFFFAOYSA-N 0 0 410.302 -1.507 50 0 HAAARN COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCO)cc1C ZINC000003027711 557782473 /nfs/dbraw/zinc/78/24/73/557782473.db2.gz XQZXETNHCAGWEP-HNNXBMFYSA-N 0 0 415.468 -1.035 50 0 HAAARN COc1ccc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCO)cc1C ZINC000003027712 557782486 /nfs/dbraw/zinc/78/24/86/557782486.db2.gz XQZXETNHCAGWEP-OAHLLOKOSA-N 0 0 415.468 -1.035 50 0 HAAARN NC(=O)CNc1cnn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000003066102 568853449 /nfs/dbraw/zinc/85/34/49/568853449.db2.gz MCSXIDYLWUHXSZ-JUDXGUMMSA-N 0 0 405.367 -1.988 50 0 biogenic HAAARN CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1 ZINC000003228837 568864543 /nfs/dbraw/zinc/86/45/43/568864543.db2.gz VVXLOTJXRSZDPA-UHFFFAOYSA-N 0 0 424.435 -1.044 50 0 HAAARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000003244191 568866760 /nfs/dbraw/zinc/86/67/60/568866760.db2.gz ZFBAEXLSHQJXBH-UHFFFAOYSA-N 0 0 424.435 -1.321 50 0 HAAARN Cn1c(N)c(C(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)c(=O)n(C)c1=O ZINC000003248990 568867565 /nfs/dbraw/zinc/86/75/65/568867565.db2.gz HCJMWUQBYQSQPQ-UHFFFAOYSA-N 0 0 400.347 -1.312 50 0 HAAARN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 ZINC000003922770 557503444 /nfs/dbraw/zinc/50/34/44/557503444.db2.gz AVAACINZEOAHHE-VFZPANTDSA-N 0 0 420.513 -1.603 50 0 fda HAAARN CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000004027984 568934107 /nfs/dbraw/zinc/93/41/07/568934107.db2.gz ACOYBYPZMVGJLN-OREGDWJXSA-N 0 0 408.407 -1.367 50 0 biogenic HAAARN CC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32 ZINC000004098332 291152543 /nfs/dbraw/zinc/15/25/43/291152543.db2.gz IBIPGYWNOBGEMH-DILZHRMZSA-N 0 0 414.363 -2.296 50 0 biogenic,in-vitro HAAARN Cn1c2ncn(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)c2c(=O)n(C)c1=O ZINC000004112975 557514954 /nfs/dbraw/zinc/51/49/54/557514954.db2.gz GJLWZELVHXPTNQ-UHFFFAOYSA-N 0 0 406.424 -1.603 50 0 biogenic,in-vitro HAAARN CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O ZINC000004217500 557529628 /nfs/dbraw/zinc/52/96/28/557529628.db2.gz LQZAIAZUDWIVPM-SRVKXCTJSA-N 0 0 405.415 -2.146 50 0 in-man HAAARN O=C(NCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000004338676 558426272 /nfs/dbraw/zinc/42/62/72/558426272.db2.gz VWBQDFGSCDXMQE-CYBMUJFWSA-N 0 0 407.395 -1.073 50 0 HAAARN O=C(NCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cc(F)ccc1F ZINC000004338680 558426308 /nfs/dbraw/zinc/42/63/08/558426308.db2.gz VWBQDFGSCDXMQE-ZDUSSCGKSA-N 0 0 407.395 -1.073 50 0 HAAARN CC(=O)OCCNC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NCCOC(C)=O ZINC000004425257 558544017 /nfs/dbraw/zinc/54/40/17/558544017.db2.gz PTBRHFWHXFISEO-KBPBESRZSA-N 0 0 404.372 -1.792 50 0 HAAARN CC(=O)OCCNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NCCOC(C)=O ZINC000004425260 558543947 /nfs/dbraw/zinc/54/39/47/558543947.db2.gz PTBRHFWHXFISEO-ZIAGYGMSSA-N 0 0 404.372 -1.792 50 0 HAAARN Cn1c2ncn(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2c(=O)n(C)c1=O ZINC000006023446 568835588 /nfs/dbraw/zinc/83/55/88/568835588.db2.gz XRHOXTSMFXHKSO-UHFFFAOYSA-N 0 0 420.451 -1.560 50 0 biogenic HAAARN Cn1c(=O)cc(CNC(=O)CNS(=O)(=O)c2ccc(F)cc2F)n(C)c1=O ZINC000006754994 569111937 /nfs/dbraw/zinc/11/19/37/569111937.db2.gz NMGKKRWGTWZZPC-UHFFFAOYSA-N 0 0 402.379 -1.043 50 0 HAAARN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCCCN1C(=O)c2ccccc2C1=O ZINC000006780046 569120001 /nfs/dbraw/zinc/12/00/01/569120001.db2.gz MAKYUPXAPYIANO-DINLJIAVSA-N 0 0 408.407 -1.367 50 0 HAAARN C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O ZINC000008552016 291158331 /nfs/dbraw/zinc/15/83/31/291158331.db2.gz SQOJOAFXDQDRGF-ZMVGXLHTSA-N 0 0 424.402 -1.370 50 0 biogenic,in-vitro HAAARN C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](O)C(=O)O[C@H]6O[C@@]4(C(=O)O5)[C@@]12O ZINC000008552017 291158324 /nfs/dbraw/zinc/15/83/24/291158324.db2.gz SQOJOAFXDQDRGF-MMQTXUMRSA-N 0 0 424.402 -1.370 50 0 biogenic,world HAAARN Cn1c2[nH]c(CCCCc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)nc2c(=O)n(C)c1=O ZINC000008614198 557796881 /nfs/dbraw/zinc/79/68/81/557796881.db2.gz KOCGHMOIOBXQFE-UHFFFAOYSA-N 0 0 414.426 -1.201 50 0 HAAARN O=S1(=O)CC[C@@H](NC(=S)NCCNC(=S)N[C@@H]2CCS(=O)(=O)C2)C1 ZINC000008682492 571101012 /nfs/dbraw/zinc/10/10/12/571101012.db2.gz MJLXKAMSPMPDRF-NXEZZACHSA-N 0 0 414.600 -1.711 50 0 HAAARN O=S1(=O)CC[C@H](NC(=S)NCCNC(=S)N[C@H]2CCS(=O)(=O)C2)C1 ZINC000008682495 571101010 /nfs/dbraw/zinc/10/10/10/571101010.db2.gz MJLXKAMSPMPDRF-UWVGGRQHSA-N 0 0 414.600 -1.711 50 0 HAAARN CC(=O)Nc1cnn([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1 ZINC000008740070 571110271 /nfs/dbraw/zinc/11/02/71/571110271.db2.gz KPWRZHUNKUNRSC-NMFUWQPSSA-N 0 0 412.355 -1.079 50 0 biogenic HAAARN COc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1S(N)(=O)=O ZINC000008746543 557805220 /nfs/dbraw/zinc/80/52/20/557805220.db2.gz BQRUQXNFOPHEKA-UHFFFAOYSA-N 0 0 422.423 -1.272 50 0 HAAARN O=C(COc1ccccc1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000008762256 560770812 /nfs/dbraw/zinc/77/08/12/560770812.db2.gz FOOYAXZEBFXEJD-IWCJZZDYSA-N 0 0 417.378 -1.251 50 0 biogenic HAAARN Cn1c(SCc2nc(N)nc(N3CCOCC3)n2)nc2c1c(=O)n(C)c(=O)n2C ZINC000008854979 132333813 /nfs/dbraw/zinc/33/38/13/132333813.db2.gz SBYQXBBXAUVQTA-UHFFFAOYSA-N 0 0 419.471 -1.133 50 0 HAAARN NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000008918469 571154608 /nfs/dbraw/zinc/15/46/08/571154608.db2.gz KKOWZNDQAYTLHV-ZDUSSCGKSA-N 0 0 422.442 -1.138 50 0 biogenic HAAARN Cn1c2nc(N(CCO)CCO)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000008926045 571160009 /nfs/dbraw/zinc/16/00/09/571160009.db2.gz JDGBLDAZLQNMIT-CYBMUJFWSA-N 0 0 419.438 -1.346 50 0 HAAARN Cn1c2nc(N(CCO)CCO)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000008926269 571160230 /nfs/dbraw/zinc/16/02/30/571160230.db2.gz JDGBLDAZLQNMIT-ZDUSSCGKSA-N 0 0 419.438 -1.346 50 0 HAAARN CNC(=O)CNC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000009033636 571212684 /nfs/dbraw/zinc/21/26/84/571212684.db2.gz JDKBWZTUKPUFCI-NLRWUALESA-N 0 0 401.416 -1.639 50 0 biogenic HAAARN Cn1c(N)c(C(=O)COC(=O)Cn2nnc(-c3cccs3)n2)c(=O)n(C)c1=O ZINC000009255383 571243500 /nfs/dbraw/zinc/24/35/00/571243500.db2.gz JGCQMNANZJVNBF-UHFFFAOYSA-N 0 0 405.396 -1.193 50 0 HAAARN Cn1c2c(c(=O)n(C)c1=O)[C@@H](CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)N2 ZINC000009303252 571246237 /nfs/dbraw/zinc/24/62/37/571246237.db2.gz FFKYGSCUPOUFHF-LLVKDONJSA-N 0 0 421.435 -1.526 50 0 HAAARN COc1ccc(S(=O)(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1C ZINC000009410268 571255734 /nfs/dbraw/zinc/25/57/34/571255734.db2.gz JZXQOWJMFXINDS-UHFFFAOYSA-N 0 0 410.452 -1.004 50 0 HAAARN COc1ccc(F)cc1S(=O)(=O)NCC(=O)NCc1cc(=O)n(C)c(=O)n1C ZINC000009410318 571255752 /nfs/dbraw/zinc/25/57/52/571255752.db2.gz VTNWJGRDGATDQB-UHFFFAOYSA-N 0 0 414.415 -1.174 50 0 HAAARN Cn1cnc2c1c(=O)n(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)c(=O)n2C ZINC000009467424 571261273 /nfs/dbraw/zinc/26/12/73/571261273.db2.gz DHHSEBZOGUHRRX-UHFFFAOYSA-N 0 0 406.424 -1.603 50 0 HAAARN COCCNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000009600240 571273001 /nfs/dbraw/zinc/27/30/01/571273001.db2.gz KUONJOTUXNBHOQ-CQSZACIVSA-N 0 0 401.441 -1.079 50 0 HAAARN COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000009600241 571272937 /nfs/dbraw/zinc/27/29/37/571272937.db2.gz KUONJOTUXNBHOQ-AWEZNQCLSA-N 0 0 401.441 -1.079 50 0 HAAARN COC(CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccccc1)OC ZINC000009600286 571272972 /nfs/dbraw/zinc/27/29/72/571272972.db2.gz QQWUMGBIXHXVSY-CYBMUJFWSA-N 0 0 401.441 -1.115 50 0 HAAARN COC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccccc1)OC ZINC000009600287 571272925 /nfs/dbraw/zinc/27/29/25/571272925.db2.gz QQWUMGBIXHXVSY-ZDUSSCGKSA-N 0 0 401.441 -1.115 50 0 HAAARN COC(CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1cccs1)OC ZINC000009600520 571272919 /nfs/dbraw/zinc/27/29/19/571272919.db2.gz HFABQZOLWLRRDY-SNVBAGLBSA-N 0 0 407.470 -1.054 50 0 HAAARN COC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1cccs1)OC ZINC000009600521 571272981 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