smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCn1c(C)nnc1CN(C)[C@@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000160508830 363961574 /nfs/dbraw/zinc/96/15/74/363961574.db2.gz MZIRJXSRZLSMPY-TZMCWYRMSA-N 1 1 279.432 1.911 10 70 CDIEMO C[C@H](CNC(=O)N[C@H](C)C(C)(C)C)C[NH+]1CCOCC1 ZINC000159794162 363313950 /nfs/dbraw/zinc/31/39/50/363313950.db2.gz HEFPHVIWGZIMGP-CHWSQXEVSA-N 1 1 285.432 1.689 10 70 CDIEMO CC(C)[N@@H+]1C[C@H](NC(=O)c2ccc(NC=O)cc2)[C@@H](C)C1 ZINC000161266710 364470517 /nfs/dbraw/zinc/47/05/17/364470517.db2.gz FHFYOHFPERKIFF-WFASDCNBSA-N 1 1 289.379 1.713 10 70 CDIEMO CC(C)[N@@H+]1C[C@H](NC(=O)CCc2ccncc2)[C@@H](C)C1 ZINC000161293107 364475075 /nfs/dbraw/zinc/47/50/75/364475075.db2.gz CRBKZUOHNCVSLN-ZFWWWQNUSA-N 1 1 275.396 1.859 10 70 CDIEMO C[C@@H](CNC(=O)[C@H](N)Cc1ccccc1)[NH+]1CCCC1 ZINC000161014634 292798081 /nfs/dbraw/zinc/79/80/81/292798081.db2.gz KCINDOPIAKLRFV-DZGCQCFKSA-N 1 1 275.396 1.157 10 70 CDIEMO CN(CC1CC1)C(=O)C[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160830166 522615810 /nfs/dbraw/zinc/61/58/10/522615810.db2.gz HMQXGDIMCDOPHC-ZBFHGGJFSA-N 1 1 280.412 1.482 10 70 CDIEMO Cc1nc(C[C@H]2CCC[N@H+](CCC(=O)NC(C)C)C2)no1 ZINC000161048884 526922114 /nfs/dbraw/zinc/92/21/14/526922114.db2.gz ZJMQJGUXRYZXPG-CYBMUJFWSA-N 1 1 294.399 1.547 10 70 CDIEMO C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1cnn(C(C)(C)C)c1 ZINC000159697188 361789781 /nfs/dbraw/zinc/78/97/81/361789781.db2.gz OMWVWIBCCIVKMY-WCQYABFASA-N 1 1 278.400 1.724 10 70 CDIEMO O[C@H]1COCC[N@@H+](C/C=C\c2ccc(F)cc2)C1 ZINC000216810832 342439335 /nfs/dbraw/zinc/43/93/35/342439335.db2.gz CEYXLEVTVMJMHN-DDGIKZQJSA-N 1 1 251.301 1.532 10 70 CDIEMO O=C(N1CC[N@H+]2CCC[C@@H]2C1)N1CCCCCC1 ZINC000160681373 360068662 /nfs/dbraw/zinc/06/86/62/360068662.db2.gz AFDMJNOQARDICE-CYBMUJFWSA-N 1 1 251.374 1.762 10 70 CDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000160372746 363835969 /nfs/dbraw/zinc/83/59/69/363835969.db2.gz JXKAWINVVILKMW-BFHYXJOUSA-N 1 1 268.401 1.791 10 70 CDIEMO CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@]1(C)CCCO1 ZINC000160307221 363818249 /nfs/dbraw/zinc/81/82/49/363818249.db2.gz TWOHQQKLFQHFNA-INIZCTEOSA-N 1 1 298.427 1.372 10 70 CDIEMO CC(C)(C)NC(=O)CN[C@@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1 ZINC000159877400 277167249 /nfs/dbraw/zinc/16/72/49/277167249.db2.gz VNBMYBAGEHDJRS-HZSPNIEDSA-N 1 1 281.444 1.802 10 70 CDIEMO C[C@@H]1C[C@H]([NH2+]CCCN2CCCC2=O)CCN1C ZINC000159472262 278025358 /nfs/dbraw/zinc/02/53/58/278025358.db2.gz YXUBUMYJFSWJQS-CHWSQXEVSA-N 1 1 253.390 1.071 10 70 CDIEMO CCCNC(=O)C[N@@H+](CCc1nccs1)C(C)C ZINC000159759892 539114668 /nfs/dbraw/zinc/11/46/68/539114668.db2.gz XUNHIFHJAXVRCD-UHFFFAOYSA-N 1 1 269.414 1.922 10 70 CDIEMO COc1ccccc1C[N@H+]1C[C@@H](C(N)=O)CC[C@H]1C ZINC000159655397 364248379 /nfs/dbraw/zinc/24/83/79/364248379.db2.gz MOLJQNFVDRUTTL-YPMHNXCESA-N 1 1 262.353 1.781 10 70 CDIEMO CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)C(=O)Nc2ccccc2)C1 ZINC000161402616 364487507 /nfs/dbraw/zinc/48/75/07/364487507.db2.gz HGOQSFLIWGCYMW-OCCSQVGLSA-N 1 1 289.379 1.470 10 70 CDIEMO CCn1cnnc1[C@@H]1CCC[N@H+](CC(=O)NC(C)(C)C)C1 ZINC000161318760 523595837 /nfs/dbraw/zinc/59/58/37/523595837.db2.gz XHQAZKKICPVFJI-GFCCVEGCSA-N 1 1 293.415 1.392 10 70 CDIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](CC(=O)NC(C)(C)C)C1 ZINC000161318760 523595845 /nfs/dbraw/zinc/59/58/45/523595845.db2.gz XHQAZKKICPVFJI-GFCCVEGCSA-N 1 1 293.415 1.392 10 70 CDIEMO CCn1cnnc1[C@@H]1CCC[N@H+](CC(=O)N2CCCC2)C1 ZINC000161422754 523596696 /nfs/dbraw/zinc/59/66/96/523596696.db2.gz UXUPFYWQHDRFMM-CYBMUJFWSA-N 1 1 291.399 1.100 10 70 CDIEMO CCn1cnnc1[C@@H]1CCC[N@@H+](CC(=O)N2CCCC2)C1 ZINC000161422754 523596703 /nfs/dbraw/zinc/59/67/03/523596703.db2.gz UXUPFYWQHDRFMM-CYBMUJFWSA-N 1 1 291.399 1.100 10 70 CDIEMO CC[C@@](C)(O)C[NH+]1CCC(CN2CCOCC2)CC1 ZINC000160603602 523660021 /nfs/dbraw/zinc/66/00/21/523660021.db2.gz KUJKLXYGEBUORO-OAHLLOKOSA-N 1 1 270.417 1.192 10 70 CDIEMO Cc1csc(=O)n1CC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160688773 526311464 /nfs/dbraw/zinc/31/14/64/526311464.db2.gz FMGDGCUFRTVDBS-HIFRSBDPSA-N 1 1 296.436 1.845 10 70 CDIEMO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@H]2C1)NCC1CCC1 ZINC000160602133 526810731 /nfs/dbraw/zinc/81/07/31/526810731.db2.gz RNFQVFALAHXMSL-GOEBONIOSA-N 1 1 280.412 1.530 10 70 CDIEMO Cc1cccc(NC(=O)C[N@@H+]2CC[C@@H](O)[C@H](C)C2)c1 ZINC000159412425 362320375 /nfs/dbraw/zinc/32/03/75/362320375.db2.gz FXYXMXHJZCHSIF-TZMCWYRMSA-N 1 1 262.353 1.636 10 70 CDIEMO Cc1cccc(NC(=O)C[N@H+]2CC[C@@H](O)[C@H](C)C2)c1 ZINC000159412425 362320379 /nfs/dbraw/zinc/32/03/79/362320379.db2.gz FXYXMXHJZCHSIF-TZMCWYRMSA-N 1 1 262.353 1.636 10 70 CDIEMO CC[N@@H+]1CCCN(C(=O)N[C@H](C)Cc2cc(C)[nH]n2)CC1 ZINC000160013036 364294338 /nfs/dbraw/zinc/29/43/38/364294338.db2.gz UKBPBLBTQYLDON-GFCCVEGCSA-N 1 1 293.415 1.386 10 70 CDIEMO CC[N@H+]1CCCN(C(=O)N[C@H](C)Cc2cc(C)[nH]n2)CC1 ZINC000160013036 364294345 /nfs/dbraw/zinc/29/43/45/364294345.db2.gz UKBPBLBTQYLDON-GFCCVEGCSA-N 1 1 293.415 1.386 10 70 CDIEMO O=C(NC1(CO)CC1)[C@H]1CC[N@H+](C2CCCCC2)C1 ZINC000160373445 391334074 /nfs/dbraw/zinc/33/40/74/391334074.db2.gz QYNLLPNMSRFOLT-LBPRGKRZSA-N 1 1 266.385 1.282 10 70 CDIEMO COCCC1(C(=O)N2CC[NH+](C3CC3)CC2)CC1 ZINC000161041803 292798588 /nfs/dbraw/zinc/79/85/88/292798588.db2.gz HXIHHNVCTZDSII-UHFFFAOYSA-N 1 1 252.358 1.110 10 70 CDIEMO COC[C@](C)(CCO)[NH2+]CCCN1CCCCC1 ZINC000161407894 522880495 /nfs/dbraw/zinc/88/04/95/522880495.db2.gz WGDVPLOJRJGFDS-AWEZNQCLSA-N 1 1 258.406 1.240 10 70 CDIEMO CCn1cnnc1[C@H]1CCC[N@H+](Cc2cc(C)on2)C1 ZINC000161304913 523607681 /nfs/dbraw/zinc/60/76/81/523607681.db2.gz HQJIAZDGBLZRKF-LBPRGKRZSA-N 1 1 275.356 1.974 10 70 CDIEMO CCn1cnnc1[C@H]1CCC[N@@H+](Cc2cc(C)on2)C1 ZINC000161304913 523607686 /nfs/dbraw/zinc/60/76/86/523607686.db2.gz HQJIAZDGBLZRKF-LBPRGKRZSA-N 1 1 275.356 1.974 10 70 CDIEMO O[C@@]12CCCC[C@@H]1C[N@@H+](Cc1cn3cccnc3n1)CC2 ZINC000160777940 527682374 /nfs/dbraw/zinc/68/23/74/527682374.db2.gz NJQBNFOHDYNDSL-CZUORRHYSA-N 1 1 286.379 1.856 10 70 CDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)N[C@@H]1C=C[C@H](CO)C1 ZINC000159918428 363460487 /nfs/dbraw/zinc/46/04/87/363460487.db2.gz OMNDJVTWPYHAIW-RRFJBIMHSA-N 1 1 295.427 1.343 10 70 CDIEMO C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H]1C[N@H+](C)CCO1 ZINC000160510348 363962680 /nfs/dbraw/zinc/96/26/80/363962680.db2.gz XEDKSRHMMSGSNU-SWLSCSKDSA-N 1 1 292.379 1.112 10 70 CDIEMO C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000160510348 363962688 /nfs/dbraw/zinc/96/26/88/363962688.db2.gz XEDKSRHMMSGSNU-SWLSCSKDSA-N 1 1 292.379 1.112 10 70 CDIEMO C[C@H](C(=O)NC1(CO)CC1)[N@@H+]1CCc2ccccc2C1 ZINC000160320312 364334985 /nfs/dbraw/zinc/33/49/85/364334985.db2.gz UWSRXACDODZQTA-GFCCVEGCSA-N 1 1 274.364 1.074 10 70 CDIEMO C[C@H](C(=O)NC1(CO)CC1)[N@H+]1CCc2ccccc2C1 ZINC000160320312 364334994 /nfs/dbraw/zinc/33/49/94/364334994.db2.gz UWSRXACDODZQTA-GFCCVEGCSA-N 1 1 274.364 1.074 10 70 CDIEMO CN(C)c1nc(N2CC[C@]3(O)CCCC[C@@H]3C2)cc[nH+]1 ZINC000160674003 279875636 /nfs/dbraw/zinc/87/56/36/279875636.db2.gz ZGWNSACCVZIXMZ-IUODEOHRSA-N 1 1 276.384 1.674 10 70 CDIEMO CC(C)n1ncnc1C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160810854 520134126 /nfs/dbraw/zinc/13/41/26/520134126.db2.gz DONXOHGITNLEDT-UKRRQHHQSA-N 1 1 278.400 1.986 10 70 CDIEMO CC(C)n1ncnc1C[N@H+]1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160810854 520134134 /nfs/dbraw/zinc/13/41/34/520134134.db2.gz DONXOHGITNLEDT-UKRRQHHQSA-N 1 1 278.400 1.986 10 70 CDIEMO Cc1nc(C[C@@H]2CCC[N@H+](CCC(=O)NC(C)C)C2)no1 ZINC000161048752 526920479 /nfs/dbraw/zinc/92/04/79/526920479.db2.gz ZJMQJGUXRYZXPG-ZDUSSCGKSA-N 1 1 294.399 1.547 10 70 CDIEMO COc1ccccc1C[N@H+]1C[C@@H](C(N)=O)CC[C@@H]1C ZINC000159655524 361763862 /nfs/dbraw/zinc/76/38/62/361763862.db2.gz MOLJQNFVDRUTTL-AAEUAGOBSA-N 1 1 262.353 1.781 10 70 CDIEMO CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NCCn1cccn1 ZINC000159692045 363202862 /nfs/dbraw/zinc/20/28/62/363202862.db2.gz WFEIGYOFMFCVTC-CQSZACIVSA-N 1 1 293.415 1.303 10 70 CDIEMO CCc1nnc(C[NH2+][C@@H](C)c2ccc(-n3ccnn3)cc2)[nH]1 ZINC000160521981 363971092 /nfs/dbraw/zinc/97/10/92/363971092.db2.gz PMTYSPONNIXCMW-NSHDSACASA-N 1 1 297.366 1.799 10 70 CDIEMO O=C(NCc1ccccc1OC1CCC1)[C@@H]1CSC[NH2+]1 ZINC000161198487 367580783 /nfs/dbraw/zinc/58/07/83/367580783.db2.gz DMZFIBHIKUUUPP-ZDUSSCGKSA-N 1 1 292.404 1.897 10 70 CDIEMO COC(C[N@H+]1CCC[C@H](n2cc(C)cn2)C1)OC ZINC000160983700 522533985 /nfs/dbraw/zinc/53/39/85/522533985.db2.gz HJIRGPHEHMDVJT-LBPRGKRZSA-N 1 1 253.346 1.447 10 70 CDIEMO COCCN1CCN(CCC[NH+]2CCCCC2)C[C@@H]1C ZINC000161342944 523852676 /nfs/dbraw/zinc/85/26/76/523852676.db2.gz FLPCDUCKNDSFRO-INIZCTEOSA-N 1 1 283.460 1.515 10 70 CDIEMO C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1ccc(N(C)C)nc1 ZINC000159681237 539114578 /nfs/dbraw/zinc/11/45/78/539114578.db2.gz OOBQIENVUIAXEP-DGCLKSJQSA-N 1 1 276.384 1.233 10 70 CDIEMO CC(=O)NCCC[N@@H+](CCc1nccs1)C(C)C ZINC000159749039 363273112 /nfs/dbraw/zinc/27/31/12/363273112.db2.gz MJAHVTXVJYHFGK-UHFFFAOYSA-N 1 1 269.414 1.922 10 70 CDIEMO CCOC(=O)CCC[N@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000160970333 520641061 /nfs/dbraw/zinc/64/10/61/520641061.db2.gz LAOSDFCEPNJLCA-STQMWFEESA-N 1 1 255.358 1.973 10 70 CDIEMO CC(C)[C@@H]1C[N@@H+](C)CCN1C(=O)NCC1(C)COC1 ZINC000159853476 342482580 /nfs/dbraw/zinc/48/25/80/342482580.db2.gz IFALOGKBBRFUEV-LBPRGKRZSA-N 1 1 269.389 1.005 10 70 CDIEMO CC(C)OC(=O)CCCNC(=O)N1CC[NH+](C2CC2)CC1 ZINC000160208635 362053910 /nfs/dbraw/zinc/05/39/10/362053910.db2.gz QCACNQSFNQDHPN-UHFFFAOYSA-N 1 1 297.399 1.208 10 70 CDIEMO CC(C)NC(=O)C[N@@H+](CCc1nccs1)C(C)C ZINC000159817339 363344303 /nfs/dbraw/zinc/34/43/03/363344303.db2.gz YHGHEGYOMCKZQH-UHFFFAOYSA-N 1 1 269.414 1.921 10 70 CDIEMO CCOC(=O)NCCCC(=O)N(C)C[C@@H]1CCC[N@H+]1CC ZINC000159999042 363563091 /nfs/dbraw/zinc/56/30/91/363563091.db2.gz FOYWEDDIZHDKAW-ZDUSSCGKSA-N 1 1 299.415 1.455 10 70 CDIEMO CCCS(=O)(=O)CC[N@@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000161105422 360914518 /nfs/dbraw/zinc/91/45/18/360914518.db2.gz MRHXSKYCPQVMTM-KGLIPLIRSA-N 1 1 289.441 1.438 10 70 CDIEMO CCCS(=O)(=O)CC[N@H+]1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000161105422 360914521 /nfs/dbraw/zinc/91/45/21/360914521.db2.gz MRHXSKYCPQVMTM-KGLIPLIRSA-N 1 1 289.441 1.438 10 70 CDIEMO CC[NH+](CC)CC(=O)NCc1nc2cccc(C)c2[nH]1 ZINC000160417874 363854710 /nfs/dbraw/zinc/85/47/10/363854710.db2.gz DXLAAKHZMVSIEO-UHFFFAOYSA-N 1 1 274.368 1.829 10 70 CDIEMO CC(C)(O)CC[N@@H+]1CCOC[C@H]1C[C@H](O)c1ccco1 ZINC000159511138 364223139 /nfs/dbraw/zinc/22/31/39/364223139.db2.gz USKMVPPBZZEUGT-OLZOCXBDSA-N 1 1 283.368 1.565 10 70 CDIEMO CC(C)(O)CC[N@H+]1CCOC[C@H]1C[C@H](O)c1ccco1 ZINC000159511138 364223145 /nfs/dbraw/zinc/22/31/45/364223145.db2.gz USKMVPPBZZEUGT-OLZOCXBDSA-N 1 1 283.368 1.565 10 70 CDIEMO CCCCNC(=O)[C@H]1CCC[N@@H+](C[C@](C)(O)CC)C1 ZINC000160746930 276236931 /nfs/dbraw/zinc/23/69/31/276236931.db2.gz XHUYGRUEEFJEQH-DZGCQCFKSA-N 1 1 270.417 1.776 10 70 CDIEMO CCn1cnnc1[C@H]1CCC[N@H+](CC(=O)N(C)C2CC2)C1 ZINC000161351816 523605110 /nfs/dbraw/zinc/60/51/10/523605110.db2.gz YNSAUGNIEGKEAQ-LBPRGKRZSA-N 1 1 291.399 1.098 10 70 CDIEMO CCn1cnnc1[C@H]1CCC[N@@H+](CC(=O)N(C)C2CC2)C1 ZINC000161351816 523605121 /nfs/dbraw/zinc/60/51/21/523605121.db2.gz YNSAUGNIEGKEAQ-LBPRGKRZSA-N 1 1 291.399 1.098 10 70 CDIEMO Cn1c(C[N@@H+]2CC[C@]3(O)CCCC[C@@H]3C2)nnc1C1CC1 ZINC000160627026 527057994 /nfs/dbraw/zinc/05/79/94/527057994.db2.gz JAGJKUNWZZFABY-CZUORRHYSA-N 1 1 290.411 1.820 10 70 CDIEMO Cn1c(C[N@H+]2CC[C@]3(O)CCCC[C@@H]3C2)nnc1C1CC1 ZINC000160627026 527058001 /nfs/dbraw/zinc/05/80/01/527058001.db2.gz JAGJKUNWZZFABY-CZUORRHYSA-N 1 1 290.411 1.820 10 70 CDIEMO CC[N@H+]1CCCN(C(=O)NCc2cccc(OC)n2)CC1 ZINC000159785365 361846719 /nfs/dbraw/zinc/84/67/19/361846719.db2.gz AWSZLVRUBSBJEI-UHFFFAOYSA-N 1 1 292.383 1.327 10 70 CDIEMO COCC[N@H+]1CCC[C@H]1CNC(=O)NC1(C)CCC1 ZINC000161097145 362587036 /nfs/dbraw/zinc/58/70/36/362587036.db2.gz DKCBYIJRFNLPCV-LBPRGKRZSA-N 1 1 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