smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)C[N@@H+]1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 ZINC000095414100 185358432 /nfs/dbraw/zinc/35/84/32/185358432.db2.gz BKZXNITWYLUNOY-IAGOWNOFSA-N 1 2 315.417 0.874 50 30 DCEALO C=CCNC(=O)C[N@H+]1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1 ZINC000095414100 185358433 /nfs/dbraw/zinc/35/84/33/185358433.db2.gz BKZXNITWYLUNOY-IAGOWNOFSA-N 1 2 315.417 0.874 50 30 DCEALO C=CCNC(=O)CN1C[C@H]2OCC[N@H+](Cc3ccccc3)[C@@H]2C1 ZINC000095414100 185358434 /nfs/dbraw/zinc/35/84/34/185358434.db2.gz BKZXNITWYLUNOY-IAGOWNOFSA-N 1 2 315.417 0.874 50 30 DCEALO C=CCNC(=O)CN1C[C@H]2OCC[N@@H+](Cc3ccccc3)[C@@H]2C1 ZINC000095414100 185358435 /nfs/dbraw/zinc/35/84/35/185358435.db2.gz BKZXNITWYLUNOY-IAGOWNOFSA-N 1 2 315.417 0.874 50 30 DCEALO Cn1cnnc1C1CCN(C(=O)NC[C@H]2C[N@H+](C)CCO2)CC1 ZINC000329110892 416152082 /nfs/dbraw/zinc/15/20/82/416152082.db2.gz QQKIDAIYBVZDSU-ZDUSSCGKSA-N 1 2 322.413 0.239 50 30 DCEALO Cn1cnnc1C1CCN(C(=O)NC[C@H]2C[N@@H+](C)CCO2)CC1 ZINC000329110892 416152085 /nfs/dbraw/zinc/15/20/85/416152085.db2.gz QQKIDAIYBVZDSU-ZDUSSCGKSA-N 1 2 322.413 0.239 50 30 DCEALO C[N@H+](C[C@H](O)COc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000248026234 416333173 /nfs/dbraw/zinc/33/31/73/416333173.db2.gz SIZYOFQJCNVJGH-KBPBESRZSA-N 1 2 324.402 0.417 50 30 DCEALO C[N@@H+](C[C@H](O)COc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000248026234 416333174 /nfs/dbraw/zinc/33/31/74/416333174.db2.gz SIZYOFQJCNVJGH-KBPBESRZSA-N 1 2 324.402 0.417 50 30 DCEALO COCC[NH+]1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000024759189 182389900 /nfs/dbraw/zinc/38/99/00/182389900.db2.gz UXPCRAITCJCHCF-UHFFFAOYSA-N 1 2 309.391 0.511 50 30 DCEALO C=CCNC(=O)NC(=O)C[N@@H+]1[C@H](C(=O)OC)C[C@H]2CCCC[C@@H]21 ZINC000041624623 183211897 /nfs/dbraw/zinc/21/18/97/183211897.db2.gz SJQARJZGQCEKPD-AGIUHOORSA-N 1 2 323.393 0.804 50 30 DCEALO C=CCNC(=O)NC(=O)C[N@H+]1[C@H](C(=O)OC)C[C@H]2CCCC[C@@H]21 ZINC000041624623 183211899 /nfs/dbraw/zinc/21/18/99/183211899.db2.gz SJQARJZGQCEKPD-AGIUHOORSA-N 1 2 323.393 0.804 50 30 DCEALO Cn1c(C[N@H+](C)Cc2cc(C#N)ccc2F)cc(=O)n(C)c1=O ZINC000065390702 184334196 /nfs/dbraw/zinc/33/41/96/184334196.db2.gz LXYKYAQXUCTVNF-UHFFFAOYSA-N 1 2 316.336 0.727 50 30 DCEALO Cn1c(C[N@@H+](C)Cc2cc(C#N)ccc2F)cc(=O)n(C)c1=O ZINC000065390702 184334198 /nfs/dbraw/zinc/33/41/98/184334198.db2.gz LXYKYAQXUCTVNF-UHFFFAOYSA-N 1 2 316.336 0.727 50 30 DCEALO CC(C)(C)OC(=O)N1CC[NH+](CCCOS(C)(=O)=O)CC1 ZINC000034579744 395718197 /nfs/dbraw/zinc/71/81/97/395718197.db2.gz FVODWHVTHJKQDH-UHFFFAOYSA-N 1 2 322.427 0.905 50 30 DCEALO Oc1ccc(C=NNC(=S)NCC[NH+]2CCOCC2)c(O)c1 ZINC000254591913 396031960 /nfs/dbraw/zinc/03/19/60/396031960.db2.gz CYBFZQOVBPAXGO-UHFFFAOYSA-N 1 2 324.406 0.228 50 30 DCEALO C[C@H](C(=O)N1CCN(c2ncccn2)CC1)[N@@H+](C)C[C@H](C)C#N ZINC000106830458 415648487 /nfs/dbraw/zinc/64/84/87/415648487.db2.gz RLOAJJFKPOIFJT-ZIAGYGMSSA-N 1 2 316.409 0.605 50 30 DCEALO C[C@H](C(=O)N1CCN(c2ncccn2)CC1)[N@H+](C)C[C@H](C)C#N ZINC000106830458 415648493 /nfs/dbraw/zinc/64/84/93/415648493.db2.gz RLOAJJFKPOIFJT-ZIAGYGMSSA-N 1 2 316.409 0.605 50 30 DCEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+](C)C ZINC000222648221 545941368 /nfs/dbraw/zinc/94/13/68/545941368.db2.gz AQDFTVVEFQMHQN-YXCITZCRSA-N 1 2 316.361 0.002 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@@H](C)C(C)C)CC1 ZINC000079049285 185149193 /nfs/dbraw/zinc/14/91/93/185149193.db2.gz OFQUFVAXFFWLOP-OAHLLOKOSA-N 1 2 307.438 0.952 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@@H](C)C(C)C)CC1 ZINC000079049285 185149195 /nfs/dbraw/zinc/14/91/95/185149195.db2.gz OFQUFVAXFFWLOP-OAHLLOKOSA-N 1 2 307.438 0.952 50 30 DCEALO CN(C)C(=O)C[N@@H+]1CCCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000024712133 182388162 /nfs/dbraw/zinc/38/81/62/182388162.db2.gz MZQDZIQOZHWXDE-UHFFFAOYSA-N 1 2 314.389 0.794 50 30 DCEALO CN(C)C(=O)C[N@H+]1CCCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000024712133 182388165 /nfs/dbraw/zinc/38/81/65/182388165.db2.gz MZQDZIQOZHWXDE-UHFFFAOYSA-N 1 2 314.389 0.794 50 30 DCEALO C=CCNC(=O)C[N@@H+](C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000069570957 396083603 /nfs/dbraw/zinc/08/36/03/396083603.db2.gz YVPUSAQKJATKDR-NSHDSACASA-N 1 2 311.407 0.629 50 30 DCEALO C=CCNC(=O)C[N@H+](C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000069570957 396083605 /nfs/dbraw/zinc/08/36/05/396083605.db2.gz YVPUSAQKJATKDR-NSHDSACASA-N 1 2 311.407 0.629 50 30 DCEALO CC#CCNC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000136041167 526372240 /nfs/dbraw/zinc/37/22/40/526372240.db2.gz IVOOACLKELNTOE-AWEZNQCLSA-N 1 2 306.410 0.348 50 30 DCEALO C#CCCC1(CCC(=O)NC[C@H](O)C[NH+]2CCOCC2)N=N1 ZINC000952881434 768948172 /nfs/dbraw/zinc/94/81/72/768948172.db2.gz LUMRLFJNYHOJBI-ZDUSSCGKSA-N 1 2 308.382 0.151 50 30 DCEALO C[C@@H](C#N)CN(C)C(=O)C(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000410791463 533132514 /nfs/dbraw/zinc/13/25/14/533132514.db2.gz LOLRNTRUJKANMI-GXTWGEPZSA-N 1 2 316.361 0.679 50 30 DCEALO C=CCNC(=O)NC(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000006552884 415134812 /nfs/dbraw/zinc/13/48/12/415134812.db2.gz LDDBNIWVFDAFHT-UHFFFAOYSA-N 1 2 303.366 0.215 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@H]2C=CCC2)CC1 ZINC000071847120 415409431 /nfs/dbraw/zinc/40/94/31/415409431.db2.gz CXPBEBKHASHLRV-HNNXBMFYSA-N 1 2 303.406 0.626 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@H]2C=CCC2)CC1 ZINC000071847120 415409439 /nfs/dbraw/zinc/40/94/39/415409439.db2.gz CXPBEBKHASHLRV-HNNXBMFYSA-N 1 2 303.406 0.626 50 30 DCEALO C=CCNC(=O)CN1CC[N@H+](CC(=O)NCC=C)[C@H](CCC)C1 ZINC000075109349 415433081 /nfs/dbraw/zinc/43/30/81/415433081.db2.gz VVLTYLWUWOTDRL-OAHLLOKOSA-N 1 2 322.453 0.377 50 30 DCEALO C=CCNC(=O)CN1CC[N@@H+](CC(=O)NCC=C)[C@H](CCC)C1 ZINC000075109349 415433091 /nfs/dbraw/zinc/43/30/91/415433091.db2.gz VVLTYLWUWOTDRL-OAHLLOKOSA-N 1 2 322.453 0.377 50 30 DCEALO C=CCNC(=O)CN1CC[N@@H+](CC(=O)NCC=C)C[C@H]1CCC ZINC000075109349 415433097 /nfs/dbraw/zinc/43/30/97/415433097.db2.gz VVLTYLWUWOTDRL-OAHLLOKOSA-N 1 2 322.453 0.377 50 30 DCEALO C=CCNC(=O)CN1CC[N@H+](CC(=O)NCC=C)C[C@H]1CCC ZINC000075109349 415433105 /nfs/dbraw/zinc/43/31/05/415433105.db2.gz VVLTYLWUWOTDRL-OAHLLOKOSA-N 1 2 322.453 0.377 50 30 DCEALO N#CCc1ccc(OCC(=O)N2CC[NH+](CCO)CC2)cc1 ZINC000075572803 415447316 /nfs/dbraw/zinc/44/73/16/415447316.db2.gz ARZYTVAKEYGVBZ-UHFFFAOYSA-N 1 2 303.362 0.268 50 30 DCEALO CC(C)N1CCC[C@@H](N(CCC#N)CC[NH+]2CCOCC2)C1=O ZINC000192610626 416308202 /nfs/dbraw/zinc/30/82/02/416308202.db2.gz JIMXFIJHISZUSK-MRXNPFEDSA-N 1 2 322.453 0.934 50 30 DCEALO Cn1ncc2c1nc[nH+]c2N1CCN(c2ccc(C#N)cn2)CC1 ZINC000023618930 182363577 /nfs/dbraw/zinc/36/35/77/182363577.db2.gz CLMHCMWZTSWYNP-UHFFFAOYSA-N 1 2 320.360 0.957 50 30 DCEALO C=CCCC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000071896367 396123487 /nfs/dbraw/zinc/12/34/87/396123487.db2.gz JXVSHVZTSOUVMR-AWEZNQCLSA-N 1 2 309.410 0.344 50 30 DCEALO Cn1cc[nH+]c1[C@@H]1CCN(S(=O)(=O)c2cccnc2C#N)C1 ZINC000372992243 396558794 /nfs/dbraw/zinc/55/87/94/396558794.db2.gz WCSMJPOOBOWJKX-LLVKDONJSA-N 1 2 317.374 0.865 50 30 DCEALO Cc1cc(C#N)cnc1C(=O)NCC1([NH+]2CCOCC2)CC1 ZINC000560449467 396614742 /nfs/dbraw/zinc/61/47/42/396614742.db2.gz WPFLZDIIEDNQMQ-UHFFFAOYSA-N 1 2 300.362 0.856 50 30 DCEALO C=C(C)C[NH+]1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000044914180 415230905 /nfs/dbraw/zinc/23/09/05/415230905.db2.gz UUKGBAPBSLALDE-ZIAGYGMSSA-N 1 2 317.455 0.534 50 30 DCEALO Cn1cc(C#N)cc1C(=O)NC1CC[NH+]([C@H]2CCOC2=O)CC1 ZINC000095977869 415568837 /nfs/dbraw/zinc/56/88/37/415568837.db2.gz PNQVLLCCUJFYLD-ZDUSSCGKSA-N 1 2 316.361 0.406 50 30 DCEALO [NH2+]=C(NOC(=O)CN1C(=O)c2ccccc2C1=O)c1cccnc1 ZINC000253404104 416334751 /nfs/dbraw/zinc/33/47/51/416334751.db2.gz HQUBLKDVKJAGDP-UHFFFAOYSA-N 1 2 324.296 0.541 50 30 DCEALO CC(=NNC(=S)NCC[NH+]1CCOCC1)c1cccnc1 ZINC000263622037 416338477 /nfs/dbraw/zinc/33/84/77/416338477.db2.gz ITKPYIALWYHMQK-UHFFFAOYSA-N 1 2 307.423 0.602 50 30 DCEALO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C#Cc1ccccc1 ZINC000082983474 257260781 /nfs/dbraw/zinc/26/07/81/257260781.db2.gz LHSANOBXIQLROP-INIZCTEOSA-N 1 2 302.374 0.190 50 30 DCEALO CN(CC[NH+]1CCOCC1)C(=O)CN(C)c1ccc(C#N)cn1 ZINC000069484196 396080539 /nfs/dbraw/zinc/08/05/39/396080539.db2.gz KBRUMQKWOIEQDU-UHFFFAOYSA-N 1 2 317.393 0.180 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(c2sccc2[N+](=O)[O-])CC1 ZINC000097033909 275383444 /nfs/dbraw/zinc/38/34/44/275383444.db2.gz NPJKUSMWSDYVTN-UHFFFAOYSA-N 1 2 322.390 0.918 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(c2sccc2[N+](=O)[O-])CC1 ZINC000097033909 275383445 /nfs/dbraw/zinc/38/34/45/275383445.db2.gz NPJKUSMWSDYVTN-UHFFFAOYSA-N 1 2 322.390 0.918 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C[C@H](C)C(C)C)CC1 ZINC000079049278 185149259 /nfs/dbraw/zinc/14/92/59/185149259.db2.gz OFQUFVAXFFWLOP-HNNXBMFYSA-N 1 2 307.438 0.952 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C[C@H](C)C(C)C)CC1 ZINC000079049278 185149261 /nfs/dbraw/zinc/14/92/61/185149261.db2.gz OFQUFVAXFFWLOP-HNNXBMFYSA-N 1 2 307.438 0.952 50 30 DCEALO N#Cc1c2c(sc1NC(=O)CC[N@@H+]1CCNC(=O)C1)CCC2 ZINC000028852355 395696314 /nfs/dbraw/zinc/69/63/14/395696314.db2.gz KWOSNOJVBIEGAP-UHFFFAOYSA-N 1 2 318.402 0.869 50 30 DCEALO N#Cc1c2c(sc1NC(=O)CC[N@H+]1CCNC(=O)C1)CCC2 ZINC000028852355 395696315 /nfs/dbraw/zinc/69/63/15/395696315.db2.gz KWOSNOJVBIEGAP-UHFFFAOYSA-N 1 2 318.402 0.869 50 30 DCEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCn1cc[nH+]c1 ZINC000053253874 395878862 /nfs/dbraw/zinc/87/88/62/395878862.db2.gz QHFHMLRXCXPKLX-UHFFFAOYSA-N 1 2 313.361 0.809 50 30 DCEALO C#CC[N@H+]1CCC[C@H]1C(=O)NCc1nc(-c2cccnc2)n[nH]1 ZINC000072283363 396129783 /nfs/dbraw/zinc/12/97/83/396129783.db2.gz ZOPPJWXKICPUJV-ZDUSSCGKSA-N 1 2 310.361 0.581 50 30 DCEALO C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1nc(-c2cccnc2)n[nH]1 ZINC000072283363 396129785 /nfs/dbraw/zinc/12/97/85/396129785.db2.gz ZOPPJWXKICPUJV-ZDUSSCGKSA-N 1 2 310.361 0.581 50 30 DCEALO C[C@H](Oc1ccccc1C#N)C(=O)N1CC[NH+](CCO)CC1 ZINC000078370820 396243400 /nfs/dbraw/zinc/24/34/00/396243400.db2.gz VJZGAAWTNLCFAH-ZDUSSCGKSA-N 1 2 303.362 0.462 50 30 DCEALO C[C@@H](Oc1ccccc1C#N)C(=O)N1CC[NH+](CCO)CC1 ZINC000078370824 396243470 /nfs/dbraw/zinc/24/34/70/396243470.db2.gz VJZGAAWTNLCFAH-CYBMUJFWSA-N 1 2 303.362 0.462 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)N(CC)C(C)C)CC1 ZINC000097141737 415585831 /nfs/dbraw/zinc/58/58/31/415585831.db2.gz CGLXCHZCYDQTOH-UHFFFAOYSA-N 1 2 308.426 0.594 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)N(CC)C(C)C)CC1 ZINC000097141737 415585843 /nfs/dbraw/zinc/58/58/43/415585843.db2.gz CGLXCHZCYDQTOH-UHFFFAOYSA-N 1 2 308.426 0.594 50 30 DCEALO O=S(=O)(CC[NH+]1CCOCC1)OCC(F)(F)C(F)F ZINC000025315974 527175175 /nfs/dbraw/zinc/17/51/75/527175175.db2.gz WLCVVLJRCZRURT-UHFFFAOYSA-N 1 2 309.281 0.565 50 30 DCEALO C[N@@H+](CC(N)=O)C[C@@H]1CN(c2ccc(Cl)cc2C#N)CCO1 ZINC000253398048 186306133 /nfs/dbraw/zinc/30/61/33/186306133.db2.gz KGMKPABEVUXGTE-CYBMUJFWSA-N 1 2 322.796 0.834 50 30 DCEALO C[N@H+](CC(N)=O)C[C@@H]1CN(c2ccc(Cl)cc2C#N)CCO1 ZINC000253398048 186306134 /nfs/dbraw/zinc/30/61/34/186306134.db2.gz KGMKPABEVUXGTE-CYBMUJFWSA-N 1 2 322.796 0.834 50 30 DCEALO COC(=O)[C@H]1C[C@@H](O)CC[N@@H+]1Cc1ccc(C#CCCO)cc1 ZINC000065531455 184361389 /nfs/dbraw/zinc/36/13/89/184361389.db2.gz HVYPCAUNGCCFMQ-DLBZAZTESA-N 1 2 317.385 0.919 50 30 DCEALO COC(=O)[C@H]1C[C@@H](O)CC[N@H+]1Cc1ccc(C#CCCO)cc1 ZINC000065531455 184361391 /nfs/dbraw/zinc/36/13/91/184361391.db2.gz HVYPCAUNGCCFMQ-DLBZAZTESA-N 1 2 317.385 0.919 50 30 DCEALO COCC[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000031296203 395706382 /nfs/dbraw/zinc/70/63/82/395706382.db2.gz BFZCGQJGIJVURH-UHFFFAOYSA-N 1 2 309.391 0.511 50 30 DCEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](CCCO)CC1 ZINC000048301573 395813048 /nfs/dbraw/zinc/81/30/48/395813048.db2.gz UMBZUMITIXJRDN-UHFFFAOYSA-N 1 2 309.391 0.247 50 30 DCEALO 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/nfs/dbraw/zinc/26/43/35/416264335.db2.gz ADYPENVRVMMHPW-BETUJISGSA-N 1 2 315.414 0.357 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccoc2Cl)CC1 ZINC000192417708 416305557 /nfs/dbraw/zinc/30/55/57/416305557.db2.gz BGPVKQIKSIOPPS-UHFFFAOYSA-N 1 2 323.780 0.830 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccoc2Cl)CC1 ZINC000192417708 416305560 /nfs/dbraw/zinc/30/55/60/416305560.db2.gz BGPVKQIKSIOPPS-UHFFFAOYSA-N 1 2 323.780 0.830 50 30 DCEALO C=CCNC(=O)NC(=O)C[N@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)OC ZINC000249729851 416334461 /nfs/dbraw/zinc/33/44/61/416334461.db2.gz SJQARJZGQCEKPD-UPJWGTAASA-N 1 2 323.393 0.804 50 30 DCEALO C=CCNC(=O)NC(=O)C[N@@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)OC ZINC000249729851 416334462 /nfs/dbraw/zinc/33/44/62/416334462.db2.gz SJQARJZGQCEKPD-UPJWGTAASA-N 1 2 323.393 0.804 50 30 DCEALO C=CCNC(=O)CN1CC[NH+]([C@@H]2CCCN(C(C)C)C2=O)CC1 ZINC000079014035 185146681 /nfs/dbraw/zinc/14/66/81/185146681.db2.gz KKURLVPWHZLTCE-OAHLLOKOSA-N 1 2 322.453 0.306 50 30 DCEALO 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Nc1nc(N)c(C(=O)NC(=[NH2+])NCc2ccccc2)nc1Cl ZINC000013548421 395688720 /nfs/dbraw/zinc/68/87/20/395688720.db2.gz KXDROGADUISDGY-UHFFFAOYSA-N 1 2 319.756 0.539 50 30 aggregator,in-vitro DCEALO N#Cc1ncn(CC(=O)N2CC[NH+](Cc3cccs3)CC2)n1 ZINC000031032285 395705106 /nfs/dbraw/zinc/70/51/06/395705106.db2.gz DJDRDPPULZABBL-UHFFFAOYSA-N 1 2 316.390 0.556 50 30 DCEALO CCCCNC(=O)C[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000198358723 395833117 /nfs/dbraw/zinc/83/31/17/395833117.db2.gz ZKJSXCVTKFEZSG-UHFFFAOYSA-N 1 2 301.394 0.992 50 30 DCEALO CCOC[C@@H](O)C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000071881856 396122404 /nfs/dbraw/zinc/12/24/04/396122404.db2.gz FFJMGHRGCGYQTN-INIZCTEOSA-N 1 2 317.389 0.713 50 30 DCEALO N#Cc1cccc(NC(=O)N[C@H](CO)C[NH+]2CCOCC2)c1 ZINC000585137313 396641523 /nfs/dbraw/zinc/64/15/23/396641523.db2.gz RYFOKYFWWJDECQ-AWEZNQCLSA-N 1 2 304.350 0.373 50 30 DCEALO C=CCCS(=O)(=O)N1CCCC[C@@H]([NH+]2CCN(C)CC2)C1 ZINC000170592946 416027078 /nfs/dbraw/zinc/02/70/78/416027078.db2.gz 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C[C@@H](C[NH+]1CCOCC1)NC(=O)c1ccc(C#CC(C)(C)O)o1 ZINC000534674794 334318652 /nfs/dbraw/zinc/31/86/52/334318652.db2.gz DVOXOXQBRFJLCO-ZDUSSCGKSA-N 1 2 320.389 0.853 50 30 DCEALO CNC(=O)CO[NH+]=C(N)c1cccc(Cn2nc(C)cc2C)c1 ZINC000069655526 524074803 /nfs/dbraw/zinc/07/48/03/524074803.db2.gz VOFNJAOPOMXYOZ-UHFFFAOYSA-N 1 2 315.377 0.931 50 30 DCEALO C=CCCC(=O)N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000071896368 184892428 /nfs/dbraw/zinc/89/24/28/184892428.db2.gz JXVSHVZTSOUVMR-CQSZACIVSA-N 1 2 309.410 0.344 50 30 DCEALO CC[C@H](C)NC(=O)C[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000012921809 395688180 /nfs/dbraw/zinc/68/81/80/395688180.db2.gz WEEAPBBQFHBHKS-ZDUSSCGKSA-N 1 2 301.394 0.990 50 30 DCEALO Oc1ccc(C=NNC(=S)NCC[NH+]2CCOCC2)cc1O ZINC000254312164 396031289 /nfs/dbraw/zinc/03/12/89/396031289.db2.gz SQXVEGIYCLPMSR-UHFFFAOYSA-N 1 2 324.406 0.228 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C(C)(C)C(F)F)CC1 ZINC000242048172 416330608 /nfs/dbraw/zinc/33/06/08/416330608.db2.gz VTKWJQGWCHLUKJ-UHFFFAOYSA-N 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C=CCNC(=O)NC(=O)C[N@H+]1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)OC ZINC000249729852 416334458 /nfs/dbraw/zinc/33/44/58/416334458.db2.gz SJQARJZGQCEKPD-XQQFMLRXSA-N 1 2 323.393 0.804 50 30 DCEALO C=CCNC(=O)NC(=O)C[N@@H+]1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)OC ZINC000249729852 416334459 /nfs/dbraw/zinc/33/44/59/416334459.db2.gz SJQARJZGQCEKPD-XQQFMLRXSA-N 1 2 323.393 0.804 50 30 DCEALO CN(CC(=O)N1CCCC1)c1[nH+]cnc2c1cnn2CCC#N ZINC000065533111 522431531 /nfs/dbraw/zinc/43/15/31/522431531.db2.gz MDRYIEIMLODWTE-UHFFFAOYSA-N 1 2 313.365 0.799 50 30 DCEALO CC(=O)N1CC[NH+](CCNc2ccc(C#N)cc2CO)CC1 ZINC000874435493 665174948 /nfs/dbraw/zinc/17/49/48/665174948.db2.gz VKVYYVHVJMSSEG-UHFFFAOYSA-N 1 2 302.378 0.627 50 30 DCEALO C[C@@H](C(=O)NC(N)=O)[NH+]1CCN(c2cccc(F)c2C#N)CC1 ZINC000029857053 395700307 /nfs/dbraw/zinc/70/03/07/395700307.db2.gz RXKJUWNAHKRIFM-JTQLQIEISA-N 1 2 319.340 0.403 50 30 DCEALO C[C@H](C#N)C[N@H+](C)[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1 ZINC000071824931 396116741 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Cc1csc(C2=C(N)N(CCC[NH+]3CCOCC3)CC2=O)n1 ZINC000013692197 395688800 /nfs/dbraw/zinc/68/88/00/395688800.db2.gz AHJPRJMAQJNMAD-UHFFFAOYSA-N 1 2 322.434 0.686 50 30 DCEALO C=CC[N@H+]1C[C@@H](NC(=O)c2cnn(CC)c2)C[C@H]1C(=O)NCC ZINC000096141724 395746268 /nfs/dbraw/zinc/74/62/68/395746268.db2.gz USFXEVBBGYBBKH-KBPBESRZSA-N 1 2 319.409 0.398 50 30 DCEALO C=CC[N@@H+]1C[C@@H](NC(=O)c2cnn(CC)c2)C[C@H]1C(=O)NCC ZINC000096141724 395746270 /nfs/dbraw/zinc/74/62/70/395746270.db2.gz USFXEVBBGYBBKH-KBPBESRZSA-N 1 2 319.409 0.398 50 30 DCEALO C=CCNC(=O)NC(=O)C[N@@H+]1[C@H](C(=O)OC)C[C@@H]2CCCC[C@@H]21 ZINC000041624620 415200379 /nfs/dbraw/zinc/20/03/79/415200379.db2.gz SJQARJZGQCEKPD-AVGNSLFASA-N 1 2 323.393 0.804 50 30 DCEALO C=CCNC(=O)NC(=O)C[N@H+]1[C@H](C(=O)OC)C[C@@H]2CCCC[C@@H]21 ZINC000041624620 415200386 /nfs/dbraw/zinc/20/03/86/415200386.db2.gz SJQARJZGQCEKPD-AVGNSLFASA-N 1 2 323.393 0.804 50 30 DCEALO C=CCN1C[C@H](C(=O)NCC(C)(C)[NH+]2CCOCC2)CC1=O ZINC000820474758 758141175 /nfs/dbraw/zinc/14/11/75/758141175.db2.gz BYPVKKWOJILWIC-CYBMUJFWSA-N 1 2 309.410 0.248 50 30 DCEALO C=CC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1 ZINC000013371053 395688574 /nfs/dbraw/zinc/68/85/74/395688574.db2.gz YRINOTCSKZCLJL-UWVGGRQHSA-N 1 2 321.445 0.463 50 30 DCEALO Oc1cccc(C=NNC(=S)NCC[NH+]2CCOCC2)c1O ZINC000254438627 396031520 /nfs/dbraw/zinc/03/15/20/396031520.db2.gz BKMPLPYINULWHA-UHFFFAOYSA-N 1 2 324.406 0.228 50 30 DCEALO C=CCC(O)(CC=C)[C@H](C)NS(=O)(=O)N1CC[NH+](C)CC1 ZINC000670464638 547099293 /nfs/dbraw/zinc/09/92/93/547099293.db2.gz YHTUXWPIOSJPRH-ZDUSSCGKSA-N 1 2 317.455 0.340 50 30 DCEALO C=CCN1C(=O)C(=CNCCCn2cc[nH+]c2)C(=O)NC1=S ZINC000102538530 1176012046 /nfs/dbraw/zinc/01/20/46/1176012046.db2.gz HUBIYOPDCWVAEQ-LUAWRHEFSA-N 1 2 319.390 0.587 50 30 DCEALO C#CC[NH+]1CCC(C(=O)NCCS(=O)(=O)C(C)(C)C)CC1 ZINC000079051538 185149598 /nfs/dbraw/zinc/14/95/98/185149598.db2.gz ZNYSBQSJYAWVIN-UHFFFAOYSA-N 1 2 314.451 0.661 50 30 DCEALO CN(C)C1=NC(=O)C2(CC[NH+](Cc3ccccc3C#N)CC2)N1 ZINC000097570752 395758858 /nfs/dbraw/zinc/75/88/58/395758858.db2.gz CALXZZJCWAJDPB-UHFFFAOYSA-N 1 2 311.389 0.940 50 30 DCEALO C=CCNC(=O)[C@@H](C)[N@@H+]1CCCN(C(=O)c2ccccn2)CC1 ZINC000139004693 395952762 /nfs/dbraw/zinc/95/27/62/395952762.db2.gz FALPEQZSWAXGSL-CQSZACIVSA-N 1 2 316.405 0.920 50 30 DCEALO C=CCNC(=O)[C@@H](C)[N@H+]1CCCN(C(=O)c2ccccn2)CC1 ZINC000139004693 395952764 /nfs/dbraw/zinc/95/27/64/395952764.db2.gz FALPEQZSWAXGSL-CQSZACIVSA-N 1 2 316.405 0.920 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2ccc(C)n2C)CC1 ZINC000079049205 415468536 /nfs/dbraw/zinc/46/85/36/415468536.db2.gz ILOSIBJXCPWPCS-UHFFFAOYSA-N 1 2 316.405 0.231 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(C)n2C)CC1 ZINC000079049205 415468542 /nfs/dbraw/zinc/46/85/42/415468542.db2.gz ILOSIBJXCPWPCS-UHFFFAOYSA-N 1 2 316.405 0.231 50 30 DCEALO CC(=C1C(=O)c2ccccc2C1=O)N1CC[NH+](CCO)CC1 ZINC000095108947 415549257 /nfs/dbraw/zinc/54/92/57/415549257.db2.gz MPKSAVNCYXNVRH-UHFFFAOYSA-N 1 2 300.358 0.950 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2cccnc2C)CC1 ZINC000079049249 185149438 /nfs/dbraw/zinc/14/94/38/185149438.db2.gz ZPGSBKVYXSHRNI-UHFFFAOYSA-N 1 2 314.389 0.287 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cccnc2C)CC1 ZINC000079049249 185149440 /nfs/dbraw/zinc/14/94/40/185149440.db2.gz ZPGSBKVYXSHRNI-UHFFFAOYSA-N 1 2 314.389 0.287 50 30 DCEALO O=[N+]1C2CCC/C(=N\O)[C@]2(O)[C@H]2CCCC[C@]21N1CCOCC1 ZINC000019322540 182115005 /nfs/dbraw/zinc/11/50/05/182115005.db2.gz RVDDMZVJRQNLED-SSKVVSEISA-N 1 2 323.393 0.915 50 30 DCEALO CN(C)S(=O)(=O)c1ccc(CO[NH+]=C(N)[C@@H]2CCOC2)o1 ZINC000075106467 396175948 /nfs/dbraw/zinc/17/59/48/396175948.db2.gz HIFGESZIXLBJEB-SECBINFHSA-N 1 2 317.367 0.355 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCC[C@H]1C(=O)Nc1ccc(OC)cc1 ZINC000048365843 415293072 /nfs/dbraw/zinc/29/30/72/415293072.db2.gz VSYJZSHRUOVQBH-HNNXBMFYSA-N 1 2 315.373 0.848 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCC[C@H]1C(=O)Nc1ccc(OC)cc1 ZINC000048365843 415293076 /nfs/dbraw/zinc/29/30/76/415293076.db2.gz VSYJZSHRUOVQBH-HNNXBMFYSA-N 1 2 315.373 0.848 50 30 DCEALO CC#CCNC(=O)N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000136041206 415959134 /nfs/dbraw/zinc/95/91/34/415959134.db2.gz IVOOACLKELNTOE-CQSZACIVSA-N 1 2 306.410 0.348 50 30 DCEALO Cc1cc(C)c(C#N)c(N2CC[NH+](CC(=O)N(C)C)CC2)n1 ZINC000585145929 416519644 /nfs/dbraw/zinc/51/96/44/416519644.db2.gz FXJHJTQVGBQODO-UHFFFAOYSA-N 1 2 301.394 0.780 50 30 DCEALO CCCNC(=O)[C@@H](C)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000029447647 395698112 /nfs/dbraw/zinc/69/81/12/395698112.db2.gz VYRYUNSNZMTYLO-CYBMUJFWSA-N 1 2 301.394 0.990 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CC=CCC2)CC1 ZINC000069924480 396095663 /nfs/dbraw/zinc/09/56/63/396095663.db2.gz KXUZODATCNVRTG-HNNXBMFYSA-N 1 2 303.406 0.626 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CC=CCC2)CC1 ZINC000069924480 396095666 /nfs/dbraw/zinc/09/56/66/396095666.db2.gz KXUZODATCNVRTG-HNNXBMFYSA-N 1 2 303.406 0.626 50 30 DCEALO C[C@@H]1C(=O)NCCN1C(=O)NCc1[nH+]ccn1CC(F)(F)F ZINC000330658311 416224579 /nfs/dbraw/zinc/22/45/79/416224579.db2.gz RZUKKPWMPBRULC-MRVPVSSYSA-N 1 2 319.287 0.680 50 30 DCEALO Cc1n[nH]cc1CNC(=O)N1CCO[C@H](C[N@@H+](C)CC(N)=O)C1 ZINC000331003201 416251448 /nfs/dbraw/zinc/25/14/48/416251448.db2.gz XYRYYWPXLBEGHP-GFCCVEGCSA-N 1 2 324.385 0.300 50 30 DCEALO Cc1n[nH]cc1CNC(=O)N1CCO[C@H](C[N@H+](C)CC(N)=O)C1 ZINC000331003201 416251452 /nfs/dbraw/zinc/25/14/52/416251452.db2.gz XYRYYWPXLBEGHP-GFCCVEGCSA-N 1 2 324.385 0.300 50 30 DCEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 ZINC000069924482 396095670 /nfs/dbraw/zinc/09/56/70/396095670.db2.gz KXUZODATCNVRTG-OAHLLOKOSA-N 1 2 303.406 0.626 50 30 DCEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CC=CCC2)CC1 ZINC000069924482 396095672 /nfs/dbraw/zinc/09/56/72/396095672.db2.gz KXUZODATCNVRTG-OAHLLOKOSA-N 1 2 303.406 0.626 50 30 DCEALO CCOC[C@H](O)C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000071881855 396122968 /nfs/dbraw/zinc/12/29/68/396122968.db2.gz 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