smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C(=O)N(C[C@H]2CO2)C(=O)N1CN1C(=O)N(C[C@H]2CO2)C(=O)C1(C)C ZINC000000864093 209274054 /nfs/dbraw/zinc/27/40/54/209274054.db2.gz ACIHZCDFRRWAQZ-QWRGUYRKSA-N 0 0 380.401 -0.173 50 30 GBEARN CC1(C)C(=O)N(C[C@@H]2CO2)C(=O)N1CN1C(=O)N(C[C@@H]2CO2)C(=O)C1(C)C ZINC000000864096 209274107 /nfs/dbraw/zinc/27/41/07/209274107.db2.gz ACIHZCDFRRWAQZ-GHMZBOCLSA-N 0 0 380.401 -0.173 50 30 GBEARN CN(c1c(C#N)c(C(F)(F)F)nn1C)N(S(C)(=O)=O)S(C)(=O)=O ZINC000001398660 530281581 /nfs/dbraw/zinc/28/15/81/530281581.db2.gz CLLDNUCNJOQACV-UHFFFAOYSA-N 0 0 375.354 -0.117 50 30 GBEARN COC(=O)/C=c1/s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O ZINC000002233571 570589233 /nfs/dbraw/zinc/58/92/33/570589233.db2.gz QLWYDLVNQHQISZ-KCWLVHILSA-N 0 0 399.428 -0.614 50 30 GBEARN CC(=O)O[C@H](COS(C)(=O)=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC(C)=O ZINC000002667104 530073902 /nfs/dbraw/zinc/07/39/02/530073902.db2.gz GACYQHCHYHMTIS-NZEXEKPDSA-N 0 0 382.387 -0.298 50 30 GBEARN C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000003016091 518881046 /nfs/dbraw/zinc/88/10/46/518881046.db2.gz RADSVKDNMMGNSZ-HNNXBMFYSA-N 0 0 397.453 -0.149 50 30 GBEARN C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)cc1 ZINC000003016093 518881099 /nfs/dbraw/zinc/88/10/99/518881099.db2.gz RADSVKDNMMGNSZ-OAHLLOKOSA-N 0 0 397.453 -0.149 50 30 GBEARN O=C1OCC(CO)(CO)NC1=NNc1ccc(I)cc1 ZINC000003170022 638322653 /nfs/dbraw/zinc/32/26/53/638322653.db2.gz GFALZZPHVLFELT-UHFFFAOYSA-N 0 0 391.165 -0.114 50 30 GBEARN CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(N)n1 ZINC000003779696 203752335 /nfs/dbraw/zinc/75/23/35/203752335.db2.gz FDEACFAXFCKCHZ-MOROJQBDSA-N 0 0 388.428 -0.295 50 30 in-vitro GBEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000004135559 570359087 /nfs/dbraw/zinc/35/90/87/570359087.db2.gz NYQNVMQPLOCVCY-OUYADRIKSA-N 0 0 392.803 -0.124 50 30 GBEARN Cn1c2nc(N=NCc3ccc(Cl)cc3)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000004135560 570359026 /nfs/dbraw/zinc/35/90/26/570359026.db2.gz NYQNVMQPLOCVCY-FISSAEAXSA-N 0 0 392.803 -0.124 50 30 GBEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1 ZINC000004170705 570360872 /nfs/dbraw/zinc/36/08/72/570360872.db2.gz RICRBSPCZWCVQA-YBFXNURJSA-N 0 0 385.428 -0.062 50 30 biogenic GBEARN C=CCOC[C@@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004317919 205743065 /nfs/dbraw/zinc/74/30/65/205743065.db2.gz DHYSOYDHXSOHQS-ZDUSSCGKSA-N 0 0 377.445 -0.013 50 30 GBEARN C=CCOC[C@H](O)Cn1c(NCc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004318013 208540659 /nfs/dbraw/zinc/54/06/59/208540659.db2.gz RLCIKHHFWJLHAO-CYBMUJFWSA-N 0 0 386.412 -0.006 50 30 GBEARN Cc1cn([C@H]2C[C@H](OS(=O)(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000004336855 570369327 /nfs/dbraw/zinc/36/93/27/570369327.db2.gz BJVOLIJOYBCXOM-BFHYXJOUSA-N 0 0 382.394 -0.101 50 30 GBEARN C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004357455 518880462 /nfs/dbraw/zinc/88/04/62/518880462.db2.gz IUPNFEXRWOHOJP-CQSZACIVSA-N 0 0 385.417 -0.019 50 30 GBEARN C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000004357457 518880689 /nfs/dbraw/zinc/88/06/89/518880689.db2.gz IUPNFEXRWOHOJP-AWEZNQCLSA-N 0 0 385.417 -0.019 50 30 GBEARN CNC(=O)C(C#N)=c1sc(=C2SC(=O)NC2=O)c(=O)n1-c1ccccc1 ZINC000004540087 570851485 /nfs/dbraw/zinc/85/14/85/570851485.db2.gz MKLHQVCQZBAUFE-DRUYEIKASA-N 0 0 386.414 -0.590 50 30 GBEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000004812847 527120485 /nfs/dbraw/zinc/12/04/85/527120485.db2.gz UXXZPZMYBIGQEB-OUYADRIKSA-N 0 0 376.348 -0.638 50 30 GBEARN Cn1c2nc(N=NCc3ccc(F)cc3)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000004812848 527120090 /nfs/dbraw/zinc/12/00/90/527120090.db2.gz UXXZPZMYBIGQEB-FISSAEAXSA-N 0 0 376.348 -0.638 50 30 GBEARN Cn1c2nc(N=NCc3ccc([N+](=O)[O-])cc3)n(CCO)c2c(=O)n(C)c1=O ZINC000005226256 570517554 /nfs/dbraw/zinc/51/75/54/570517554.db2.gz KERRDMUMOLTXIG-RQZCQDPDSA-N 0 0 387.356 -0.220 50 30 biogenic GBEARN Cn1c2nc(NN=Cc3cccc([N+](=O)[O-])c3)n(CCO)c2c(=O)n(C)c1=O ZINC000005226259 570517536 /nfs/dbraw/zinc/51/75/36/570517536.db2.gz ZFSJEBCKTKBXQW-RQZCQDPDSA-N 0 0 387.356 -0.220 50 30 biogenic GBEARN COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)ccc1O ZINC000005226274 570517523 /nfs/dbraw/zinc/51/75/23/570517523.db2.gz FWYPAPOXJMHUDY-GIJQJNRQSA-N 0 0 388.384 -0.414 50 30 biogenic GBEARN COc1ccc(O)c(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1 ZINC000005226307 570431889 /nfs/dbraw/zinc/43/18/89/570431889.db2.gz IAMAOVMEODYCLF-GIJQJNRQSA-N 0 0 388.384 -0.414 50 30 biogenic GBEARN Cn1c2nc(N=NCc3ccccc3Cl)n(C[C@H](O)CO)c2c(=O)[nH]c1=O ZINC000005358168 570435037 /nfs/dbraw/zinc/43/50/37/570435037.db2.gz WLTGKQGZNNYBCX-UTUJXRGNSA-N 0 0 392.803 -0.124 50 30 GBEARN Cn1c2nc(N=NCc3ccccc3Cl)n(C[C@@H](O)CO)c2c(=O)[nH]c1=O ZINC000005358174 570435182 /nfs/dbraw/zinc/43/51/82/570435182.db2.gz WLTGKQGZNNYBCX-KNSSQWPOSA-N 0 0 392.803 -0.124 50 30 GBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O ZINC000006112889 570248028 /nfs/dbraw/zinc/24/80/28/570248028.db2.gz DNYASKOJIWINLP-UHFFFAOYSA-N 0 0 386.364 -0.089 50 30 GBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(OC)cc2)c1=O ZINC000006112915 519163834 /nfs/dbraw/zinc/16/38/34/519163834.db2.gz FLRSWKNTRIMEIA-UHFFFAOYSA-N 0 0 386.408 -0.131 50 30 GBEARN N#Cc1c2n(c(=O)n(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c1=O)CCC2 ZINC000006649072 204187716 /nfs/dbraw/zinc/18/77/16/204187716.db2.gz BBANRPAGLFYEMD-UHFFFAOYSA-N 0 0 397.391 -0.595 50 30 GBEARN Cn1c2ncn(Cc3nc4ccccc4c(=O)n3CC#N)c2c(=O)n(C)c1=O ZINC000007064713 527125940 /nfs/dbraw/zinc/12/59/40/527125940.db2.gz FFFFPJHGTJXJPM-UHFFFAOYSA-N 0 0 377.364 -0.285 50 30 GBEARN C#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC ZINC000007077783 518275035 /nfs/dbraw/zinc/27/50/35/518275035.db2.gz QHPWVFAFMOKQDV-UHFFFAOYSA-N 0 0 396.421 -0.378 50 30 GBEARN N#Cc1c2n(c(=O)n(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)c1=O)CCC2 ZINC000007187491 220987991 /nfs/dbraw/zinc/98/79/91/220987991.db2.gz CEXXPVPYIJGPHG-GFCCVEGCSA-N 0 0 392.437 -0.994 50 30 GBEARN N#Cc1c2n(c(=O)n(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)c1=O)CCC2 ZINC000007187493 209722506 /nfs/dbraw/zinc/72/25/06/209722506.db2.gz CEXXPVPYIJGPHG-LBPRGKRZSA-N 0 0 392.437 -0.994 50 30 GBEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000007238891 526443521 /nfs/dbraw/zinc/44/35/21/526443521.db2.gz XBTXGLLAJZFNFR-CYBMUJFWSA-N 0 0 379.394 -0.001 50 30 GBEARN N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000007238892 526443620 /nfs/dbraw/zinc/44/36/20/526443620.db2.gz XBTXGLLAJZFNFR-ZDUSSCGKSA-N 0 0 379.394 -0.001 50 30 GBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(C(=O)NC)c2)c1=O ZINC000007291254 570826239 /nfs/dbraw/zinc/82/62/39/570826239.db2.gz OWIPTRYCNLFAQJ-UHFFFAOYSA-N 0 0 399.407 -0.458 50 30 GBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CC(=O)Nc3ccccc32)c1=O ZINC000007394512 212083248 /nfs/dbraw/zinc/08/32/48/212083248.db2.gz WPTZCCQNEHFWPM-UHFFFAOYSA-N 0 0 397.391 -0.471 50 30 GBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCCOc2ccccc2)c1=O ZINC000007394564 570836874 /nfs/dbraw/zinc/83/68/74/570836874.db2.gz VIYMPJVDMPHBCS-UHFFFAOYSA-N 0 0 386.408 -0.261 50 30 GBEARN Cn1c2nc(Cl)n(CC(=O)N(CCC#N)CCC#N)c2c(=O)n(C)c1=O ZINC000008036416 527120227 /nfs/dbraw/zinc/12/02/27/527120227.db2.gz AWRISBZZRTWYQH-UHFFFAOYSA-N 0 0 377.792 -0.257 50 30 GBEARN C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(C(N)=O)cc2)c1=O ZINC000008224701 206244244 /nfs/dbraw/zinc/24/42/44/206244244.db2.gz YXFHIBNSGCPQOZ-UHFFFAOYSA-N 0 0 385.380 -0.719 50 30 GBEARN CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C#N)OC(C)=O ZINC000008626830 570536026 /nfs/dbraw/zinc/53/60/26/570536026.db2.gz INCBLRCTSZYSJE-FXUDXRNXSA-N 0 0 387.341 -0.200 50 30 GBEARN Nc1ncnc2c1nc(NN=Cc1cccs1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008636784 570536050 /nfs/dbraw/zinc/53/60/50/570536050.db2.gz YUVTUYJOQQZKEH-KKTKZPFDSA-N 0 0 391.413 -0.473 50 30 GBEARN Nc1ncnc2c1nc(NN=Cc1ccco1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000008637257 570535911 /nfs/dbraw/zinc/53/59/11/570535911.db2.gz ZXYMWJFGLVDXDC-KKTKZPFDSA-N 0 0 375.345 -0.941 50 30 GBEARN C=CCNC(=O)NC(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21 ZINC000008694127 209161142 /nfs/dbraw/zinc/16/11/42/209161142.db2.gz MSMYTJIXCUYAGJ-UHFFFAOYSA-N 0 0 382.402 -0.878 50 30 GBEARN CC(=O)O[C@H](COS(C)(=O)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O ZINC000008722207 530143475 /nfs/dbraw/zinc/14/34/75/530143475.db2.gz GACYQHCHYHMTIS-UJPOAAIJSA-N 0 0 382.387 -0.298 50 30 biogenic GBEARN N#CC1(NC(=O)COC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)CCCC1 ZINC000008746200 570540486 /nfs/dbraw/zinc/54/04/86/570540486.db2.gz QASGYOVVHBNLJN-UHFFFAOYSA-N 0 0 378.410 -0.020 50 30 GBEARN COCCn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000008836956 221060126 /nfs/dbraw/zinc/06/01/26/221060126.db2.gz DVZFJPRTUHQRDZ-UHFFFAOYSA-N 0 0 383.368 -0.162 50 30 GBEARN C=CCNC(=O)NC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21 ZINC000008944445 208702067 /nfs/dbraw/zinc/70/20/67/208702067.db2.gz JCGQKXMWGTWBBL-UHFFFAOYSA-N 0 0 394.409 -0.330 50 30 GBEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)CO)cc1 ZINC000009088477 230870849 /nfs/dbraw/zinc/87/08/49/230870849.db2.gz WBMPULPUKRXAPR-TUVHXFJTSA-N 0 0 388.384 -0.769 50 30 GBEARN CCOc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)ccc1O ZINC000009160953 520641472 /nfs/dbraw/zinc/64/14/72/520641472.db2.gz LJGHYEKQYMXFQZ-GIJQJNRQSA-N 0 0 388.384 -0.034 50 30 GBEARN Nc1ncnc2c1nc(NN=Cc1ccco1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000009271721 527575926 /nfs/dbraw/zinc/57/59/26/527575926.db2.gz ZXYMWJFGLVDXDC-YSSHQLGOSA-N 0 0 375.345 -0.941 50 30 GBEARN Nc1ncnc2c1nc(N=NCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000009271779 527576493 /nfs/dbraw/zinc/57/64/93/527576493.db2.gz BYHXYKVPYGWHQF-XHSUYSGMSA-N 0 0 385.384 -0.534 50 30 biogenic GBEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO)c1ccccc1O ZINC000009291590 518468481 /nfs/dbraw/zinc/46/84/81/518468481.db2.gz DXAASZKCHDMAER-YPZZKDGISA-N 0 0 388.384 -0.682 50 30 GBEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO)c1ccccc1O ZINC000009291592 518467606 /nfs/dbraw/zinc/46/76/06/518467606.db2.gz DXAASZKCHDMAER-KTMXNEEYSA-N 0 0 388.384 -0.682 50 30 GBEARN Cn1c2ncn(CC(=O)OCC(=O)Nc3cccc(C#N)c3)c2c(=O)n(C)c1=O ZINC000009438501 221081958 /nfs/dbraw/zinc/08/19/58/221081958.db2.gz CJRFQEOBWLVUFM-UHFFFAOYSA-N 0 0 396.363 -0.513 50 30 GBEARN C[C@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000009849222 212235522 /nfs/dbraw/zinc/23/55/22/212235522.db2.gz BYCYVKPPBJDJBX-QMMMGPOBSA-N 0 0 383.368 -0.428 50 30 GBEARN C[C@@H](O)Cn1c(NN=C2C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C ZINC000009849223 209318873 /nfs/dbraw/zinc/31/88/73/209318873.db2.gz BYCYVKPPBJDJBX-MRVPVSSYSA-N 0 0 383.368 -0.428 50 30 GBEARN COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)O)ccc1O ZINC000009849226 533483350 /nfs/dbraw/zinc/48/33/50/533483350.db2.gz RZLFMFVWUAHYEE-LLADZKGESA-N 0 0 388.384 -0.036 50 30 GBEARN COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)ccc1O ZINC000009849227 533483401 /nfs/dbraw/zinc/48/34/01/533483401.db2.gz RZLFMFVWUAHYEE-NKXMEUTISA-N 0 0 388.384 -0.036 50 30 GBEARN CC(=O)N1CN(C(C)=O)[C@@H](N(CCC#N)[N+](=O)[O-])[C@@H]1N(CCC#N)[N+](=O)[O-] ZINC000009851157 221092529 /nfs/dbraw/zinc/09/25/29/221092529.db2.gz NWXQDJSRWDVNLD-STQMWFEESA-N 0 0 382.337 -0.879 50 30 GBEARN CC(=O)N1CN(C(C)=O)[C@H](N(CCC#N)[N+](=O)[O-])[C@H]1N(CCC#N)[N+](=O)[O-] ZINC000009851158 221092752 /nfs/dbraw/zinc/09/27/52/221092752.db2.gz NWXQDJSRWDVNLD-CHWSQXEVSA-N 0 0 382.337 -0.879 50 30 GBEARN CN(C)C(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000010080853 212236705 /nfs/dbraw/zinc/23/67/05/212236705.db2.gz CEKKFOFZEHHANJ-UHFFFAOYSA-N 0 0 379.442 -0.338 50 30 GBEARN COc1cccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)O)c1O ZINC000010272085 525772961 /nfs/dbraw/zinc/77/29/61/525772961.db2.gz CJQCVQBXARZSMI-LLADZKGESA-N 0 0 388.384 -0.036 50 30 GBEARN COc1cccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)c1O ZINC000010272086 525771852 /nfs/dbraw/zinc/77/18/52/525771852.db2.gz CJQCVQBXARZSMI-NKXMEUTISA-N 0 0 388.384 -0.036 50 30 GBEARN N#Cc1c2n(c(=O)n(CC(=O)NCCc3ccc4c(c3)OCCO4)c1=O)CCC2 ZINC000011175546 221112076 /nfs/dbraw/zinc/11/20/76/221112076.db2.gz WBFSQSPWUQEXLC-UHFFFAOYSA-N 0 0 396.403 -0.042 50 30 GBEARN CC(C)C(=O)ONC(=N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000012401218 519532637 /nfs/dbraw/zinc/53/26/37/519532637.db2.gz HNFKRJGMGSRUIF-UHFFFAOYSA-N 0 0 379.421 -0.636 50 30 GBEARN C=CCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC(N)=O)c(=O)n2C ZINC000012519143 519150248 /nfs/dbraw/zinc/15/02/48/519150248.db2.gz CGDGXHUHBLYEQA-UHFFFAOYSA-N 0 0 385.428 -0.122 50 30 GBEARN CC(=O)O[C@@H](COS(C)(=O)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O ZINC000012660577 519756853 /nfs/dbraw/zinc/75/68/53/519756853.db2.gz GACYQHCHYHMTIS-OBPIAQAESA-N 0 0 382.387 -0.298 50 30 biogenic GBEARN CN(C(=O)Cn1cnc(C#N)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012758730 204443137 /nfs/dbraw/zinc/44/31/37/204443137.db2.gz KEYQHYFDLGQJGQ-UHFFFAOYSA-N 0 0 380.368 -0.707 50 30 GBEARN Cn1c(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000012791202 210009004 /nfs/dbraw/zinc/00/90/04/210009004.db2.gz BTWUEBVMJCSYFF-HNNXBMFYSA-N 0 0 382.424 -0.696 50 30 GBEARN C#CCNC(=O)Cn1c2cc(S(=O)(=O)N(C)C)ccc2n(CC)c(=O)c1=O ZINC000012866609 212098475 /nfs/dbraw/zinc/09/84/75/212098475.db2.gz OPODJGAYIIRKJH-UHFFFAOYSA-N 0 0 392.437 -0.817 50 30 GBEARN Cn1c(=O)c(C#N)c(N2CCN(S(=O)(=O)c3cccs3)CC2)n(C)c1=O ZINC000012885191 136200531 /nfs/dbraw/zinc/20/05/31/136200531.db2.gz OHUZUFCGUDNLLL-UHFFFAOYSA-N 0 0 395.466 -0.472 50 30 GBEARN N#Cc1c2n(c(=O)n(CC(=O)NC(=O)NCCc3cccs3)c1=O)CCC2 ZINC000012894186 570286503 /nfs/dbraw/zinc/28/65/03/570286503.db2.gz SXWDNCOPXUXBDV-UHFFFAOYSA-N 0 0 387.421 -0.042 50 30 GBEARN CC(C)CN(C(=O)Cn1cnc(C#N)n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000012906937 570290257 /nfs/dbraw/zinc/29/02/57/570290257.db2.gz UVBINGMLLKPPSN-UHFFFAOYSA-N 0 0 388.432 -0.073 50 30 GBEARN N#Cc1ncn(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000012924905 221246739 /nfs/dbraw/zinc/24/67/39/221246739.db2.gz WBHYGJCMIJIKIG-UHFFFAOYSA-N 0 0 376.398 -0.191 50 30 GBEARN C#CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000012955478 570240020 /nfs/dbraw/zinc/24/00/20/570240020.db2.gz HKGFUJKLPCRVFW-NQNKBUKLSA-N 0 0 386.353 -0.281 50 30 GBEARN N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCc2ccco2)cc1 ZINC000012972283 221250383 /nfs/dbraw/zinc/25/03/83/221250383.db2.gz YOBMVYGVIXWIGZ-UHFFFAOYSA-N 0 0 376.394 -0.138 50 30 GBEARN Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2cnc(C#N)n2)CC1 ZINC000012972400 210035494 /nfs/dbraw/zinc/03/54/94/210035494.db2.gz SBBBJAOEONROLI-UHFFFAOYSA-N 0 0 379.402 -0.712 50 30 GBEARN N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1 ZINC000012993307 221253704 /nfs/dbraw/zinc/25/37/04/221253704.db2.gz QAYOMRVHIFRLBO-UHFFFAOYSA-N 0 0 378.389 -0.178 50 30 GBEARN CC1(C)C(=O)N(C[C@@H]2CO2)C(=O)N1CN1C(=O)N(C[C@H]2CO2)C(=O)C1(C)C ZINC000013382311 570753989 /nfs/dbraw/zinc/75/39/89/570753989.db2.gz ACIHZCDFRRWAQZ-PHIMTYICSA-N 0 0 380.401 -0.173 50 30 GBEARN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=O)OC(C)=O ZINC000013533165 519756282 /nfs/dbraw/zinc/75/62/82/519756282.db2.gz UAOKXEHOENRFMP-VGWMRTNUSA-N 0 0 390.341 -0.525 50 30 in-vitro GBEARN CN1CCN(S(=O)(=O)c2ccc(-n3cnc(C#N)n3)c([N+](=O)[O-])c2)CC1 ZINC000014272286 207019367 /nfs/dbraw/zinc/01/93/67/207019367.db2.gz QMRPTGDZNIDUQE-UHFFFAOYSA-N 0 0 377.386 -0.017 50 30 GBEARN CNS(=O)(=O)Cc1ccccc1CNc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000014279883 210114233 /nfs/dbraw/zinc/11/42/33/210114233.db2.gz SOXOYJQWVKYLLL-UHFFFAOYSA-N 0 0 377.426 -0.383 50 30 GBEARN C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000015407519 518276235 /nfs/dbraw/zinc/27/62/35/518276235.db2.gz YHQNPTZNYBTXPP-UHFFFAOYSA-N 0 0 379.438 -0.487 50 30 GBEARN C#CCNC(=O)CN1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000015486671 570684746 /nfs/dbraw/zinc/68/47/46/570684746.db2.gz DDEIMAUPZWSFPJ-UHFFFAOYSA-N 0 0 380.426 -0.130 50 30 GBEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC(C)C)c1 ZINC000016558099 527060003 /nfs/dbraw/zinc/06/00/03/527060003.db2.gz KCGUMRYFIRIPPF-UHFFFAOYSA-N 0 0 381.410 -0.011 50 30 GBEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC2CC2)c1 ZINC000016558637 527060230 /nfs/dbraw/zinc/06/02/30/527060230.db2.gz CZATZJMJNVRNHG-UHFFFAOYSA-N 0 0 379.394 -0.257 50 30 GBEARN CC(=O)N1CN(C(C)=O)[C@@H](N(CCC#N)[N+](=O)[O-])[C@H]1N(CCC#N)[N+](=O)[O-] ZINC000018182029 221388182 /nfs/dbraw/zinc/38/81/82/221388182.db2.gz NWXQDJSRWDVNLD-BETUJISGSA-N 0 0 382.337 -0.879 50 30 GBEARN CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 ZINC000019926321 520456502 /nfs/dbraw/zinc/45/65/02/520456502.db2.gz DOONFIJMDQKEEF-YMSVYLFOSA-N 0 0 389.426 -0.756 50 30 GBEARN N#Cc1ncn(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 ZINC000021914568 570758632 /nfs/dbraw/zinc/75/86/32/570758632.db2.gz HOOBJQYSXUWJDF-HNNXBMFYSA-N 0 0 382.380 -0.339 50 30 GBEARN N#Cc1ncn(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 ZINC000021914573 570758685 /nfs/dbraw/zinc/75/86/85/570758685.db2.gz HOOBJQYSXUWJDF-OAHLLOKOSA-N 0 0 382.380 -0.339 50 30 GBEARN Cn1c(Oc2cccc(/C=N/NC(N)=S)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000022078907 570537832 /nfs/dbraw/zinc/53/78/32/570537832.db2.gz KIKORFCQAOBWQT-QGMBQPNBSA-N 0 0 387.425 -0.070 50 30 GBEARN Cn1c(=O)c(C#N)c(N2CCN(Cc3cn4ccccc4n3)CC2)n(C)c1=O ZINC000022195483 570800876 /nfs/dbraw/zinc/80/08/76/570800876.db2.gz LENUSLNGYCZZDK-UHFFFAOYSA-N 0 0 379.424 -0.074 50 30 GBEARN CCCCS(=O)(=O)N=C1NCN(CCOS(=O)(=O)NC(C)C)CN1 ZINC000022364322 520930264 /nfs/dbraw/zinc/93/02/64/520930264.db2.gz KGIIRHHGGXFTRQ-UHFFFAOYSA-N 0 0 385.512 -0.859 50 30 GBEARN C#CCNC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O ZINC000022609976 518277758 /nfs/dbraw/zinc/27/77/58/518277758.db2.gz ZLUJIBPBFDZWCK-UHFFFAOYSA-N 0 0 395.419 -0.196 50 30 GBEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O ZINC000023103777 570903902 /nfs/dbraw/zinc/90/39/02/570903902.db2.gz OQHDIJKJVVWTNM-UHFFFAOYSA-N 0 0 397.391 -0.206 50 30 GBEARN CCN(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000023103816 221581086 /nfs/dbraw/zinc/58/10/86/221581086.db2.gz BJKKMVWKZPWFJJ-CYBMUJFWSA-N 0 0 380.426 -0.748 50 30 GBEARN CCN(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)[C@H]1CCS(=O)(=O)C1 ZINC000023103818 570903845 /nfs/dbraw/zinc/90/38/45/570903845.db2.gz BJKKMVWKZPWFJJ-ZDUSSCGKSA-N 0 0 380.426 -0.748 50 30 GBEARN N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1 ZINC000023297700 570354066 /nfs/dbraw/zinc/35/40/66/570354066.db2.gz FMZZUQJYJFMUOT-UHFFFAOYSA-N 0 0 380.382 -0.413 50 30 GBEARN N#CC1(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)CCCCC1 ZINC000023324391 570354615 /nfs/dbraw/zinc/35/46/15/570354615.db2.gz NQQRPGHWVYNGFW-UHFFFAOYSA-N 0 0 377.489 -0.195 50 30 GBEARN CN1CC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O ZINC000023424954 570323108 /nfs/dbraw/zinc/32/31/08/570323108.db2.gz UBVCBJDUDOGLSG-UHFFFAOYSA-N 0 0 377.426 -0.284 50 30 GBEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)CN2CCOCC2)CC1 ZINC000023673467 207281115 /nfs/dbraw/zinc/28/11/15/207281115.db2.gz SMYNEPCCGMGILS-QGZVFWFLSA-N 0 0 394.497 -0.442 50 30 GBEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@H](O)CN2CCOCC2)CC1 ZINC000023673471 207281448 /nfs/dbraw/zinc/28/14/48/207281448.db2.gz SMYNEPCCGMGILS-KRWDZBQOSA-N 0 0 394.497 -0.442 50 30 GBEARN C[C@@H]1CN(S(=O)(=O)N(C)CCC#N)CCN1S(=O)(=O)N(C)CCC#N ZINC000024755294 525043853 /nfs/dbraw/zinc/04/38/53/525043853.db2.gz SWLGFZLKBCEMTQ-CYBMUJFWSA-N 0 0 392.507 -0.827 50 30 GBEARN C[C@H]1CN(S(=O)(=O)N(C)CCC#N)CCN1S(=O)(=O)N(C)CCC#N ZINC000024755299 524656514 /nfs/dbraw/zinc/65/65/14/524656514.db2.gz SWLGFZLKBCEMTQ-ZDUSSCGKSA-N 0 0 392.507 -0.827 50 30 GBEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)cc1 ZINC000025026888 570303952 /nfs/dbraw/zinc/30/39/52/570303952.db2.gz ZGMQHCUOQFTBTN-AWEZNQCLSA-N 0 0 393.421 -0.898 50 30 GBEARN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OC)cc1 ZINC000025026892 570304180 /nfs/dbraw/zinc/30/41/80/570304180.db2.gz ZGMQHCUOQFTBTN-CQSZACIVSA-N 0 0 393.421 -0.898 50 30 GBEARN CC(=O)N1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C)CC1 ZINC000025423805 570751166 /nfs/dbraw/zinc/75/11/66/570751166.db2.gz IDTDLCQVMHCJIP-UHFFFAOYSA-N 0 0 380.412 -0.147 50 30 GBEARN CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O ZINC000031333854 570503661 /nfs/dbraw/zinc/50/36/61/570503661.db2.gz UAOKXEHOENRFMP-ZJIFWQFVSA-N 0 0 390.341 -0.525 50 30 in-vitro GBEARN C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COc2ccc(OC)cc2)c1=O ZINC000031584681 570817005 /nfs/dbraw/zinc/81/70/05/570817005.db2.gz RCERBSXOKBRKAF-AWEZNQCLSA-N 0 0 389.408 -0.008 50 30 GBEARN C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COc2ccc(OC)cc2)c1=O ZINC000031584684 570816999 /nfs/dbraw/zinc/81/69/99/570816999.db2.gz RCERBSXOKBRKAF-CQSZACIVSA-N 0 0 389.408 -0.008 50 30 GBEARN N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC[C@@H]2CCCO2)cc1 ZINC000032691731 570742763 /nfs/dbraw/zinc/74/27/63/570742763.db2.gz RTIRYGYYUMUAPX-ZDUSSCGKSA-N 0 0 381.410 -0.325 50 30 GBEARN N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC[C@H]2CCCO2)cc1 ZINC000032691733 570742667 /nfs/dbraw/zinc/74/26/67/570742667.db2.gz RTIRYGYYUMUAPX-CYBMUJFWSA-N 0 0 381.410 -0.325 50 30 GBEARN CC1(C)O[C@H]2[C@@H](O1)[C@@H](n1cnc3c1nc[nH]c3=O)O[C@H]2COS(C)(=O)=O ZINC000034201462 520613326 /nfs/dbraw/zinc/61/33/26/520613326.db2.gz BIHMALHFZFJBCY-YTDXRRJTSA-N 0 0 386.386 -0.487 50 30 biogenic GBEARN C=C(C)Cn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000035877382 518638719 /nfs/dbraw/zinc/63/87/19/518638719.db2.gz GXTLOTGKEDSIQA-UHFFFAOYSA-N 0 0 376.417 -0.706 50 30 GBEARN C=CCn1c(N2CCN(CC(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000036370471 519195529 /nfs/dbraw/zinc/19/55/29/519195529.db2.gz MDLHXAXCRPMCLO-UHFFFAOYSA-N 0 0 376.417 -0.706 50 30 GBEARN C=C(C)Cn1c(N2CCN(CC(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000036370473 518638146 /nfs/dbraw/zinc/63/81/46/518638146.db2.gz BJPMNLLQDAFPKI-UHFFFAOYSA-N 0 0 390.444 -0.316 50 30 GBEARN Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3OC[C@@H](O3)[C@@H](N3CCOCC3)[C@@H]2O)cc1 ZINC000038688984 204845254 /nfs/dbraw/zinc/84/52/54/204845254.db2.gz FVCRHHCHBAMIEU-UHDSXZAQSA-N 0 0 385.438 -0.114 50 30 GBEARN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N3CCOCC3)[C@@H]2O)cc1 ZINC000038688985 204845606 /nfs/dbraw/zinc/84/56/06/204845606.db2.gz FVCRHHCHBAMIEU-NQNKBUKLSA-N 0 0 385.438 -0.114 50 30 GBEARN C=CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000039098540 570365041 /nfs/dbraw/zinc/36/50/41/570365041.db2.gz PRSVMSRDBOXABR-NQNKBUKLSA-N 0 0 387.385 -0.155 50 30 GBEARN CCn1cc(C#N)c(=O)n(CC(=O)N(CCC(N)=O)Cc2ccccc2)c1=O ZINC000048235559 205667485 /nfs/dbraw/zinc/66/74/85/205667485.db2.gz RMMNTFQZAFNBPE-UHFFFAOYSA-N 0 0 383.408 -0.194 50 30 GBEARN CC(C)(CNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)N1CCOCC1 ZINC000048312881 570236803 /nfs/dbraw/zinc/23/68/03/570236803.db2.gz RIKFKTWWJVSSBZ-UHFFFAOYSA-N 0 0 375.429 -0.556 50 30 GBEARN CCn1c(N)c(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)c(=O)[nH]c1=O ZINC000052508489 570751582 /nfs/dbraw/zinc/75/15/82/570751582.db2.gz PFJONEYAISEHQL-UHFFFAOYSA-N 0 0 383.412 -0.590 50 30 GBEARN COCCNC(=O)CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1 ZINC000058146253 222040574 /nfs/dbraw/zinc/04/05/74/222040574.db2.gz INVRWEFZHWFQEX-KRWDZBQOSA-N 0 0 376.457 -0.322 50 30 GBEARN COC(=O)C[C@@]1(C(=O)OC)N[C@H](c2cccc(C#N)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000065394942 222126510 /nfs/dbraw/zinc/12/65/10/222126510.db2.gz VHIQNFURFIKCIM-DEXNDLTESA-N 0 0 385.376 -0.092 50 30 GBEARN CCCCCCCNc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000070665340 520059626 /nfs/dbraw/zinc/05/96/26/520059626.db2.gz VIXZYDSYQIRJMT-SDBHATRESA-N 0 0 396.448 -0.304 50 30 biogenic GBEARN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O ZINC000071617544 519756377 /nfs/dbraw/zinc/75/63/77/519756377.db2.gz UAOKXEHOENRFMP-QXSJWSMHSA-N 0 0 390.341 -0.525 50 30 GBEARN 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CS/C(=N\C#N)NCCSCCn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000096581596 530134600 /nfs/dbraw/zinc/13/46/00/530134600.db2.gz HZCHZIJFJHFIIV-UHFFFAOYSA-N 0 0 381.487 -0.043 50 30 GBEARN COCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O ZINC000100008619 524012281 /nfs/dbraw/zinc/01/22/81/524012281.db2.gz FMMFVGSOBIANGY-UHFFFAOYSA-N 0 0 377.390 -0.304 50 30 GBEARN C[N+]1(C[C@@H]2COC3(O2)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-])CCOCC1 ZINC000100288856 717142550 /nfs/dbraw/zinc/14/25/50/717142550.db2.gz GBJJSLUQZGYMEU-LLVKDONJSA-N 0 0 387.325 -0.750 50 30 GBEARN C[N+]1(C[C@H]2COC3(O2)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-])CCOCC1 ZINC000100288857 717142646 /nfs/dbraw/zinc/14/26/46/717142646.db2.gz GBJJSLUQZGYMEU-NSHDSACASA-N 0 0 387.325 -0.750 50 30 GBEARN Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100846327 526840116 /nfs/dbraw/zinc/84/01/16/526840116.db2.gz ILIIWLNAPNZMRR-YBFXNURJSA-N 0 0 380.386 -0.504 50 30 GBEARN 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CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](OS(C)(=O)=O)[C@H]1O ZINC000257347889 570274219 /nfs/dbraw/zinc/27/42/19/570274219.db2.gz YFFGUILUCDKECD-RFBLXINOSA-N 0 0 389.426 -0.869 50 30 GBEARN CC(=O)N[C@H]1[C@@H](O)[C@H](OS(C)(=O)=O)[C@@H](CO)O[C@H]1OCc1ccccc1 ZINC000257347890 570274212 /nfs/dbraw/zinc/27/42/12/570274212.db2.gz YFFGUILUCDKECD-YIDVYQOGSA-N 0 0 389.426 -0.869 50 30 GBEARN O=CN1CCN(C(=O)C2=CCC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)CC1 ZINC000334158453 570876372 /nfs/dbraw/zinc/87/63/72/570876372.db2.gz PCNBMBSHRHGETA-HNNXBMFYSA-N 0 0 394.453 -0.006 50 30 GBEARN O=CN1CCN(C(=O)C2=CCC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)CC1 ZINC000334158454 570876238 /nfs/dbraw/zinc/87/62/38/570876238.db2.gz PCNBMBSHRHGETA-OAHLLOKOSA-N 0 0 394.453 -0.006 50 30 GBEARN C#C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@@H]1CCCO1 ZINC000521393980 570457201 /nfs/dbraw/zinc/45/72/01/570457201.db2.gz VBVXOMRTKFKGIJ-CVEARBPZSA-N 0 0 391.449 -0.282 50 30 GBEARN C#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@@H]1CCCO1 ZINC000521393981 570457260 /nfs/dbraw/zinc/45/72/60/570457260.db2.gz VBVXOMRTKFKGIJ-HOTGVXAUSA-N 0 0 391.449 -0.282 50 30 GBEARN C#C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@H]1CCCO1 ZINC000521393982 570457271 /nfs/dbraw/zinc/45/72/71/570457271.db2.gz VBVXOMRTKFKGIJ-HZPDHXFCSA-N 0 0 391.449 -0.282 50 30 GBEARN C#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@H]1CCCO1 ZINC000521393983 570457316 /nfs/dbraw/zinc/45/73/16/570457316.db2.gz VBVXOMRTKFKGIJ-JKSUJKDBSA-N 0 0 391.449 -0.282 50 30 GBEARN C#C[C@H]1COCCN1C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000521394775 570676349 /nfs/dbraw/zinc/67/63/49/570676349.db2.gz IVWIBKURVXKJOP-AWEZNQCLSA-N 0 0 377.422 -0.719 50 30 GBEARN C#C[C@@H]1COCCN1C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000521394776 570676325 /nfs/dbraw/zinc/67/63/25/570676325.db2.gz IVWIBKURVXKJOP-CQSZACIVSA-N 0 0 377.422 -0.719 50 30 GBEARN C#CCN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 ZINC000521402326 570946254 /nfs/dbraw/zinc/94/62/54/570946254.db2.gz JSBRJGBWZZDXAN-UHFFFAOYSA-N 0 0 390.465 -0.802 50 30 GBEARN