smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH+]1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)CC1 ZINC000089897411 201370528 /nfs/dbraw/zinc/37/05/28/201370528.db2.gz YAKODGARJWYCGJ-UHFFFAOYSA-N 1 2 346.406 0.906 50 30 ECEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CCOC3(CCC3)C2)CC1 ZINC000104354968 204105779 /nfs/dbraw/zinc/10/57/79/204105779.db2.gz CKWHMZANFWUTAB-INIZCTEOSA-N 1 2 334.464 0.934 50 30 ECEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CCOC3(CCC3)C2)CC1 ZINC000104354968 204105781 /nfs/dbraw/zinc/10/57/81/204105781.db2.gz CKWHMZANFWUTAB-INIZCTEOSA-N 1 2 334.464 0.934 50 30 ECEALO C=CCN1C(=O)NC(=O)C(=C(CC)NCC[NH+]2CCOCC2)C1=O ZINC000101234292 206283992 /nfs/dbraw/zinc/28/39/92/206283992.db2.gz FYVLTRNZFDOQQQ-SEYXRHQNSA-N 1 2 336.392 0.677 50 30 ECEALO C[NH+]1CCN(C(=O)C2(NC(=O)c3cc(C#N)c[nH]3)CCCC2)CC1 ZINC000095407091 290008314 /nfs/dbraw/zinc/00/83/14/290008314.db2.gz JETBXCZRDXAVTQ-UHFFFAOYSA-N 1 2 329.404 0.703 50 30 ECEALO COC(=O)C(CC#CCN1CCOCC1)CC#CC[NH+]1CCOCC1 ZINC000019594291 436109460 /nfs/dbraw/zinc/10/94/60/436109460.db2.gz JKYIWKYMMVSCDE-UHFFFAOYSA-N 1 2 348.443 0.227 50 30 ECEALO N#Cc1cnn(-c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)c1N ZINC000066239593 436681283 /nfs/dbraw/zinc/68/12/83/436681283.db2.gz KUYIJGWBQFBUKO-UHFFFAOYSA-N 1 2 340.387 0.388 50 30 ECEALO Cn1cc[nH+]c1CN1CCN(CC(=O)NC2(C#N)CCCC2)CC1 ZINC000069367626 436769586 /nfs/dbraw/zinc/76/95/86/436769586.db2.gz WUDOFFBBNYSZQG-UHFFFAOYSA-N 1 2 330.436 0.490 50 30 ECEALO C[N@@H+](CC(N)=O)C[C@@H]1CN(CC(=O)Nc2nccs2)CCO1 ZINC000328586681 437236766 /nfs/dbraw/zinc/23/67/66/437236766.db2.gz YDVOMCCTFYLTRG-SNVBAGLBSA-N 1 2 327.410 0.899 50 30 ECEALO C[N@H+](CC(N)=O)C[C@@H]1CN(CC(=O)Nc2nccs2)CCO1 ZINC000328586681 437236772 /nfs/dbraw/zinc/23/67/72/437236772.db2.gz YDVOMCCTFYLTRG-SNVBAGLBSA-N 1 2 327.410 0.899 50 30 ECEALO C=CCNC(=O)C[NH+]1CCN(Cn2nc3ccccn3c2=S)CC1 ZINC000023249075 518890425 /nfs/dbraw/zinc/89/04/25/518890425.db2.gz FXFYSXXJVLRWHV-UHFFFAOYSA-N 1 2 346.460 0.743 50 30 ECEALO C#CCNS(=O)(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000871596650 590082418 /nfs/dbraw/zinc/08/24/18/590082418.db2.gz ZITRQCUSVJDUDD-UHFFFAOYSA-N 1 2 335.429 0.207 50 30 ECEALO CC(C)C[C@@H](C#N)NC(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000069898656 435973926 /nfs/dbraw/zinc/97/39/26/435973926.db2.gz CDPSWBRPKUWIOP-GJZGRUSLSA-N 1 2 336.436 0.222 50 30 ECEALO COc1ccc(CCNC(=O)NCC#CC[NH+]2CCOCC2)cc1 ZINC000075164920 436156448 /nfs/dbraw/zinc/15/64/48/436156448.db2.gz RLJNLCJBRKLPAB-UHFFFAOYSA-N 1 2 331.416 0.873 50 30 ECEALO N#Cc1csc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)c1 ZINC000084299654 436379349 /nfs/dbraw/zinc/37/93/49/436379349.db2.gz GAGNUYHFWJWJGU-ZDUSSCGKSA-N 1 2 348.428 0.283 50 30 ECEALO CN(CCC#N)C(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000095967344 436502305 /nfs/dbraw/zinc/50/23/05/436502305.db2.gz CBSHTCMEXXDMEW-UHFFFAOYSA-N 1 2 329.404 0.882 50 30 ECEALO C#C[C@H](NC(=O)NC1CC[NH+](CCS(C)(=O)=O)CC1)C(C)C ZINC000225591673 436712026 /nfs/dbraw/zinc/71/20/26/436712026.db2.gz NDAVDBNELRVOAG-AWEZNQCLSA-N 1 2 329.466 0.452 50 30 ECEALO Cc1cn2c([nH+]1)[C@H](CNS(=O)(=O)N(C)C[C@H](C)C#N)CCC2 ZINC000253397170 436842191 /nfs/dbraw/zinc/84/21/91/436842191.db2.gz GSUFAZJXKQFJOU-YPMHNXCESA-N 1 2 325.438 0.995 50 30 ECEALO O=C(C#Cc1ccccc1)N[C@H]1CS(=O)(=O)C[C@H]1[NH+]1CCCCC1 ZINC000081650418 545703121 /nfs/dbraw/zinc/70/31/21/545703121.db2.gz YFUQEJKZPOGHJZ-DLBZAZTESA-N 1 2 346.452 0.806 50 30 ECEALO CCN(C[C@H]1C[N@H+](CCn2cc(C#N)cn2)CCO1)c1cccnn1 ZINC000084774628 545713009 /nfs/dbraw/zinc/71/30/09/545713009.db2.gz CXNYNEFZQALUFF-MRXNPFEDSA-N 1 2 341.419 0.772 50 30 ECEALO CCN(C[C@H]1C[N@@H+](CCn2cc(C#N)cn2)CCO1)c1cccnn1 ZINC000084774628 545713019 /nfs/dbraw/zinc/71/30/19/545713019.db2.gz CXNYNEFZQALUFF-MRXNPFEDSA-N 1 2 341.419 0.772 50 30 ECEALO Cc1cc(N2CCOCC2)nc(NCC[NH+]2CCOCC2)c1C#N ZINC000071283890 203089722 /nfs/dbraw/zinc/08/97/22/203089722.db2.gz IZGDLRHOGJLLHD-UHFFFAOYSA-N 1 2 331.420 0.842 50 30 ECEALO CC(=O)N1CC[NH+](CCNC(=O)/C=C/c2cccc(C#N)c2)CC1 ZINC000071847342 203128156 /nfs/dbraw/zinc/12/81/56/203128156.db2.gz FJKXTTSDYQCOOT-AATRIKPKSA-N 1 2 326.400 0.852 50 30 ECEALO C=CCN(CC(F)(F)F)C(=O)CS(=O)(=O)N1CC[NH+](C)CC1 ZINC000069654502 203267292 /nfs/dbraw/zinc/26/72/92/203267292.db2.gz FHHPEMXVCFGMGJ-UHFFFAOYSA-N 1 2 343.371 0.141 50 30 ECEALO C=CCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(OC)c(C)c1 ZINC000012385590 211364417 /nfs/dbraw/zinc/36/44/17/211364417.db2.gz IWLGRIXVUATXJO-HNNXBMFYSA-N 1 2 331.416 0.996 50 30 ECEALO C=CCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(OC)c(C)c1 ZINC000012385590 211364418 /nfs/dbraw/zinc/36/44/18/211364418.db2.gz IWLGRIXVUATXJO-HNNXBMFYSA-N 1 2 331.416 0.996 50 30 ECEALO N#Cc1ncn(CC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)n1 ZINC000014144243 436070606 /nfs/dbraw/zinc/07/06/06/436070606.db2.gz SQUPLQXLYYSPNT-UHFFFAOYSA-N 1 2 326.360 0.621 50 30 ECEALO CCc1nc2n(n1)C[C@H]([NH+]=C([O-])N1CC[N@@H+]3CCOC[C@@H]3C1)CC2 ZINC000329802142 437415135 /nfs/dbraw/zinc/41/51/35/437415135.db2.gz ZCEIQROLIZEHCP-OLZOCXBDSA-N 1 2 334.424 0.086 50 30 ECEALO CCc1nc2n(n1)C[C@H]([NH+]=C([O-])N1CC[N@H+]3CCOC[C@@H]3C1)CC2 ZINC000329802142 437415138 /nfs/dbraw/zinc/41/51/38/437415138.db2.gz ZCEIQROLIZEHCP-OLZOCXBDSA-N 1 2 334.424 0.086 50 30 ECEALO CNC(=O)[C@@H]1CC(=O)N(C2C[NH+](Cc3ccc(OC)c(C#N)c3)C2)C1 ZINC000685941181 549727750 /nfs/dbraw/zinc/72/77/50/549727750.db2.gz UNPUCPALMYWHEP-CQSZACIVSA-N 1 2 342.399 0.346 50 30 ECEALO Cc1c(C[NH+]2CCC(N3CC[NH+](CCO)CC3)CC2)cc(C#N)n1C ZINC000952991311 612140298 /nfs/dbraw/zinc/14/02/98/612140298.db2.gz NMKIEUCSOUDZJL-UHFFFAOYSA-N 1 2 345.491 0.780 50 30 ECEALO COC(=O)CN(CCOc1cccc(C#N)c1)CC[NH+]1CCOCC1 ZINC000069596202 203024591 /nfs/dbraw/zinc/02/45/91/203024591.db2.gz LPJITNABKOKODP-UHFFFAOYSA-N 1 2 347.415 0.744 50 30 ECEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2C[C@@H](F)C[C@H]2CO)CC1 ZINC000330587602 280134749 /nfs/dbraw/zinc/13/47/49/280134749.db2.gz XGAZGGBLYJHLFJ-KKUMJFAQSA-N 1 2 326.416 0.083 50 30 ECEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2C[C@@H](F)C[C@H]2CO)CC1 ZINC000330587602 280134751 /nfs/dbraw/zinc/13/47/51/280134751.db2.gz XGAZGGBLYJHLFJ-KKUMJFAQSA-N 1 2 326.416 0.083 50 30 ECEALO CN1N=C(C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)CCC1=O ZINC000017843839 436103545 /nfs/dbraw/zinc/10/35/45/436103545.db2.gz FRBJRBVRIZOCAF-UHFFFAOYSA-N 1 2 339.399 0.811 50 30 ECEALO Cc1nnc(CN(C)[C@@H]2CC[N@H+](CC(=O)NC3(C#N)CCCC3)C2)o1 ZINC000078891377 436283352 /nfs/dbraw/zinc/28/33/52/436283352.db2.gz MSIKCSOSHDEZPP-CQSZACIVSA-N 1 2 346.435 0.837 50 30 ECEALO Cc1nnc(CN(C)[C@@H]2CC[N@@H+](CC(=O)NC3(C#N)CCCC3)C2)o1 ZINC000078891377 436283354 /nfs/dbraw/zinc/28/33/54/436283354.db2.gz MSIKCSOSHDEZPP-CQSZACIVSA-N 1 2 346.435 0.837 50 30 ECEALO N#Cc1c(N)n[nH]c1CCCNc1[nH+]cnc2c1cnn2CCO ZINC000097200353 436542419 /nfs/dbraw/zinc/54/24/19/436542419.db2.gz QVDJGUZTFIPXLO-UHFFFAOYSA-N 1 2 327.352 0.040 50 30 ECEALO C#CCOc1ccc(CCNC(=O)NC[C@H]2CN(C)CC[N@@H+]2C)cc1 ZINC000106850892 436604405 /nfs/dbraw/zinc/60/44/05/436604405.db2.gz SCOPCXGWHASETQ-KRWDZBQOSA-N 1 2 344.459 0.786 50 30 ECEALO C#CCOc1ccc(CCNC(=O)NC[C@H]2CN(C)CC[N@H+]2C)cc1 ZINC000106850892 436604409 /nfs/dbraw/zinc/60/44/09/436604409.db2.gz SCOPCXGWHASETQ-KRWDZBQOSA-N 1 2 344.459 0.786 50 30 ECEALO N#Cc1ccc(OC[C@H](O)C[N@@H+]2CCO[C@@H](Cn3cncn3)C2)cc1 ZINC000229552550 436715447 /nfs/dbraw/zinc/71/54/47/436715447.db2.gz KULUTYXXNHMINH-NVXWUHKLSA-N 1 2 343.387 0.290 50 30 ECEALO N#Cc1ccc(OC[C@H](O)C[N@H+]2CCO[C@@H](Cn3cncn3)C2)cc1 ZINC000229552550 436715448 /nfs/dbraw/zinc/71/54/48/436715448.db2.gz KULUTYXXNHMINH-NVXWUHKLSA-N 1 2 343.387 0.290 50 30 ECEALO N#CCCN(CCC#N)C(=O)C[N@H+]1CCOC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000328591096 437237464 /nfs/dbraw/zinc/23/74/64/437237464.db2.gz BJSUDEQFNQZRCV-BBWFWOEESA-N 1 2 348.447 0.894 50 30 ECEALO N#CCCN(CCC#N)C(=O)C[N@@H+]1CCOC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000328591096 437237466 /nfs/dbraw/zinc/23/74/66/437237466.db2.gz BJSUDEQFNQZRCV-BBWFWOEESA-N 1 2 348.447 0.894 50 30 ECEALO N#Cc1c2c(sc1NC(=O)C(=O)N1CC[NH+](CCO)CC1)CCC2 ZINC000020572919 202048868 /nfs/dbraw/zinc/04/88/68/202048868.db2.gz PDOWJJQXYMLYNX-UHFFFAOYSA-N 1 2 348.428 0.183 50 30 ECEALO Cn1c(=O)c(C#N)c(N2CC[NH+](Cc3ccsc3)CC2)n(C)c1=O ZINC000013002183 436059483 /nfs/dbraw/zinc/05/94/83/436059483.db2.gz MAWOZXUZQOGXHO-UHFFFAOYSA-N 1 2 345.428 0.339 50 30 ECEALO C=CCNC(=O)C[NH+]1CCN(c2cc(-c3nc(C)no3)ccn2)CC1 ZINC000077486980 436240564 /nfs/dbraw/zinc/24/05/64/436240564.db2.gz BMHDJEJAYUIKKN-UHFFFAOYSA-N 1 2 342.403 0.864 50 30 ECEALO Cc1cccc(S(=O)(=O)NC2CC[NH+](CC(N)=O)CC2)c1C#N ZINC000156316701 436812766 /nfs/dbraw/zinc/81/27/66/436812766.db2.gz RIGJWQDBCRUHRG-UHFFFAOYSA-N 1 2 336.417 0.095 50 30 ECEALO COC(=O)CNC(=O)[C@H](C)[NH+]1CCN(c2cccc(F)c2C#N)CC1 ZINC000029859952 523200583 /nfs/dbraw/zinc/20/05/83/523200583.db2.gz JTJQSMFDINBFDT-LBPRGKRZSA-N 1 2 348.378 0.497 50 30 ECEALO Cc1nnc([C@H]2C[N@H+](C[C@H](O)COc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076048257 202385496 /nfs/dbraw/zinc/38/54/96/202385496.db2.gz MLOXOPAPYLBDPF-GOEBONIOSA-N 1 2 343.387 0.798 50 30 ECEALO Cc1nnc([C@H]2C[N@@H+](C[C@H](O)COc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076048257 202385499 /nfs/dbraw/zinc/38/54/99/202385499.db2.gz MLOXOPAPYLBDPF-GOEBONIOSA-N 1 2 343.387 0.798 50 30 ECEALO CS(=O)(=O)N1CCC(Nc2[nH+]cnc3c2cnn3CCC#N)CC1 ZINC000065552742 201156277 /nfs/dbraw/zinc/15/62/77/201156277.db2.gz WZEYKVSUONAGJF-UHFFFAOYSA-N 1 2 349.420 0.576 50 30 ECEALO C#CCC(CC#CC[NH+]1CCOCC1)(C(=O)OCC)C(=O)OCC ZINC000019203192 212004155 /nfs/dbraw/zinc/00/41/55/212004155.db2.gz YSDUNDVSYNJUAM-UHFFFAOYSA-N 1 2 335.400 0.848 50 30 ECEALO C#CCNC(=O)C[N@H+]1CCCN([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC000071907422 436028478 /nfs/dbraw/zinc/02/84/78/436028478.db2.gz OBBUPLSFFSADII-HNNXBMFYSA-N 1 2 334.464 0.191 50 30 ECEALO C#CCNC(=O)C[N@@H+]1CCCN([C@@H](C)C(=O)NC2CCCC2)CC1 ZINC000071907422 436028482 /nfs/dbraw/zinc/02/84/82/436028482.db2.gz OBBUPLSFFSADII-HNNXBMFYSA-N 1 2 334.464 0.191 50 30 ECEALO Cc1nc(CN(C)[C@@H]2CC[N@H+](CC(=O)NC3(C#N)CCCC3)C2)no1 ZINC000095402254 436495000 /nfs/dbraw/zinc/49/50/00/436495000.db2.gz RLWQRKDIMDKJGD-CQSZACIVSA-N 1 2 346.435 0.837 50 30 ECEALO Cc1nc(CN(C)[C@@H]2CC[N@@H+](CC(=O)NC3(C#N)CCCC3)C2)no1 ZINC000095402254 436495002 /nfs/dbraw/zinc/49/50/02/436495002.db2.gz RLWQRKDIMDKJGD-CQSZACIVSA-N 1 2 346.435 0.837 50 30 ECEALO COCC(N)=[NH+]OCC(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000058203111 436621884 /nfs/dbraw/zinc/62/18/84/436621884.db2.gz DOVCMEBSDXVTCR-UHFFFAOYSA-N 1 2 327.337 0.586 50 30 ECEALO CN(C[C@H]1C[N@H+](CCn2cc(C#N)cn2)CCO1)c1cccnn1 ZINC000083859276 545708557 /nfs/dbraw/zinc/70/85/57/545708557.db2.gz LURYAIZDYFGQPJ-HNNXBMFYSA-N 1 2 327.392 0.382 50 30 ECEALO CN(C[C@H]1C[N@@H+](CCn2cc(C#N)cn2)CCO1)c1cccnn1 ZINC000083859276 545708564 /nfs/dbraw/zinc/70/85/64/545708564.db2.gz LURYAIZDYFGQPJ-HNNXBMFYSA-N 1 2 327.392 0.382 50 30 ECEALO C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000029444919 202186790 /nfs/dbraw/zinc/18/67/90/202186790.db2.gz NYADGJQLCUKVNJ-CQSZACIVSA-N 1 2 329.404 0.323 50 30 ECEALO Cn1c(=O)c(C#N)c(N2CC[C@H](CNc3cccc[nH+]3)C2)n(C)c1=O ZINC000097200873 201383224 /nfs/dbraw/zinc/38/32/24/201383224.db2.gz ZYVATGAENRREBG-GFCCVEGCSA-N 1 2 340.387 0.289 50 30 ECEALO C=CC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1S(=O)(=O)c1ccc(CC)cc1 ZINC000019820891 212071664 /nfs/dbraw/zinc/07/16/64/212071664.db2.gz IWSXDEGNZFVACP-HUUCEWRRSA-N 1 2 343.470 0.964 50 30 ECEALO C[C@H]1CN(C(=O)C[NH+]2CCN(c3cc(C#N)ccn3)CC2)CCO1 ZINC000096305372 436530498 /nfs/dbraw/zinc/53/04/98/436530498.db2.gz DNBRAOXMOGLMQA-AWEZNQCLSA-N 1 2 329.404 0.323 50 30 ECEALO N#CCCn1ncc2c1nc[nH+]c2N1CCN(c2cnccn2)CC1 ZINC000065533165 436666938 /nfs/dbraw/zinc/66/69/38/436666938.db2.gz ACISTOXIVJUHMV-UHFFFAOYSA-N 1 2 335.375 0.857 50 30 ECEALO Cc1cc(C[NH+]2CCN(CC(=O)N[C@](C)(C#N)C3CC3)CC2)on1 ZINC000022253407 524694292 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C#CCNC(=O)C[N@H+]1CCCN(c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000069847822 435971623 /nfs/dbraw/zinc/97/16/23/435971623.db2.gz AUJPZBXXUQNCSH-UHFFFAOYSA-N 1 2 334.351 0.995 50 30 ECEALO C#CCNC(=O)C[N@@H+]1CCCN(c2ccc([N+](=O)[O-])cc2F)CC1 ZINC000069847822 435971628 /nfs/dbraw/zinc/97/16/28/435971628.db2.gz AUJPZBXXUQNCSH-UHFFFAOYSA-N 1 2 334.351 0.995 50 30 ECEALO C#CC[NH+]1CCN(C[C@](C)(O)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000095992681 436503774 /nfs/dbraw/zinc/50/37/74/436503774.db2.gz BCXJAJJGRMZGGF-KRWDZBQOSA-N 1 2 336.457 0.548 50 30 ECEALO N#Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2[NH+]2CCCCC2)c1 ZINC000069490748 436775426 /nfs/dbraw/zinc/77/54/26/436775426.db2.gz YGVYZSGVQDLRDY-CVEARBPZSA-N 1 2 347.440 0.940 50 30 ECEALO COCCCNC(=O)CN1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000022783005 212323184 /nfs/dbraw/zinc/32/31/84/212323184.db2.gz QWFUUZIWUFORDO-UHFFFAOYSA-N 1 2 330.432 0.829 50 30 ECEALO N#Cc1c[nH]c(C(=O)N2CC[NH+](CCNC(=O)C3CCCC3)CC2)c1 ZINC000095406918 294869120 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ECEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cccnc2)CC1 ZINC000079049237 217182161 /nfs/dbraw/zinc/18/21/61/217182161.db2.gz BTEKOZOHZCHXPB-IAGOWNOFSA-N 1 2 340.427 0.469 50 30 ECEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H]2c2cccnc2)CC1 ZINC000079049237 217182163 /nfs/dbraw/zinc/18/21/63/217182163.db2.gz BTEKOZOHZCHXPB-IAGOWNOFSA-N 1 2 340.427 0.469 50 30 ECEALO C#CC[NH+]1CCC(C(=O)N([C@@H](C)CS(C)(=O)=O)C2CC2)CC1 ZINC000079094186 217190572 /nfs/dbraw/zinc/19/05/72/217190572.db2.gz DMGJHNOVOAHCQO-ZDUSSCGKSA-N 1 2 326.462 0.756 50 30 ECEALO CC[C@H](Cn1ccc2[nH]c(=O)c(C#N)cc2c1=O)[NH+]1CCOCC1 ZINC000067562443 280867984 /nfs/dbraw/zinc/86/79/84/280867984.db2.gz CVXXDINWKMHIFV-CYBMUJFWSA-N 1 2 328.372 0.672 50 30 ECEALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2cccc(F)c2C#N)CC1 ZINC000029856796 436211066 /nfs/dbraw/zinc/21/10/66/436211066.db2.gz QYBANGZWTRRBPI-LLVKDONJSA-N 1 2 333.367 0.663 50 30 ECEALO N#Cc1ccnc(N2CC[NH+](CC(=O)NC[C@H]3CCCO3)CC2)c1 ZINC000044949602 436357557 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ECEALO N#Cc1c[nH]c(C(=O)N2CC[N@H+](Cc3cccnc3N)C[C@H](O)C2)c1 ZINC000097463573 219025671 /nfs/dbraw/zinc/02/56/71/219025671.db2.gz JPXRYYXTXCKILJ-AWEZNQCLSA-N 1 2 340.387 0.182 50 30 ECEALO N#Cc1cc(F)ccc1C[N@H+]1CCC[C@@H](CNS(N)(=O)=O)C1 ZINC000069743206 435963619 /nfs/dbraw/zinc/96/36/19/435963619.db2.gz GMAUMFDZABUPTA-NSHDSACASA-N 1 2 326.397 0.702 50 30 ECEALO N#Cc1cc(F)ccc1C[N@@H+]1CCC[C@@H](CNS(N)(=O)=O)C1 ZINC000069743206 435963623 /nfs/dbraw/zinc/96/36/23/435963623.db2.gz GMAUMFDZABUPTA-NSHDSACASA-N 1 2 326.397 0.702 50 30 ECEALO CC(C)[C@@](C)(C#N)NC(=O)CN1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000072605138 436047614 /nfs/dbraw/zinc/04/76/14/436047614.db2.gz FJRMDEAQVHDMMA-GOSISDBHSA-N 1 2 349.479 0.281 50 30 ECEALO O=C(N1CC[NH+](CCO)CC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000028640953 436192056 /nfs/dbraw/zinc/19/20/56/436192056.db2.gz WDDYGONJPFQGJE-UHFFFAOYSA-N 1 2 326.212 0.956 50 30 ECEALO Cc1nnc(CN(C)[C@H]2CC[N@H+](CC(=O)NC3(C#N)CCCC3)C2)o1 ZINC000078891383 436283431 /nfs/dbraw/zinc/28/34/31/436283431.db2.gz MSIKCSOSHDEZPP-AWEZNQCLSA-N 1 2 346.435 0.837 50 30 ECEALO Cc1nnc(CN(C)[C@H]2CC[N@@H+](CC(=O)NC3(C#N)CCCC3)C2)o1 ZINC000078891383 436283434 /nfs/dbraw/zinc/28/34/34/436283434.db2.gz MSIKCSOSHDEZPP-AWEZNQCLSA-N 1 2 346.435 0.837 50 30 ECEALO N#Cc1cc(C(=O)N2CC[NH+](CCNC(=O)C3CCCC3)CC2)c[nH]1 ZINC000095991220 436503631 /nfs/dbraw/zinc/50/36/31/436503631.db2.gz OBAYZAILSQWRJR-UHFFFAOYSA-N 1 2 343.431 0.951 50 30 ECEALO CC(=O)N1CC[NH+](CCNC(=O)/C=C\c2cccc(C#N)c2)CC1 ZINC000096298217 436530473 /nfs/dbraw/zinc/53/04/73/436530473.db2.gz FJKXTTSDYQCOOT-WAYWQWQTSA-N 1 2 326.400 0.852 50 30 ECEALO C#CC[NH+]1CCN(C(=O)[C@@H](c2cccc(F)c2)N2CCOCC2)CC1 ZINC000096426503 436532851 /nfs/dbraw/zinc/53/28/51/436532851.db2.gz JINMGSXDLVAPQJ-GOSISDBHSA-N 1 2 345.418 0.976 50 30 ECEALO C#Cc1cccc(NC(=O)CNC(=O)NCC[NH+]2CCOCC2)c1 ZINC000058208767 436621512 /nfs/dbraw/zinc/62/15/12/436621512.db2.gz KXQCFGQJAACZIG-UHFFFAOYSA-N 1 2 330.388 0.238 50 30 ECEALO CS(=O)(=O)N[C@@H]1CCCN(c2[nH+]cnc3c2cnn3CCC#N)C1 ZINC000065520581 436664640 /nfs/dbraw/zinc/66/46/40/436664640.db2.gz PWUHUCGXXQTMJN-LLVKDONJSA-N 1 2 349.420 0.258 50 30 ECEALO C=CCN(CC=C)C(=O)C[NH+]1CCN(c2nccnc2C#N)CC1 ZINC000065527856 436666080 /nfs/dbraw/zinc/66/60/80/436666080.db2.gz MJQMODFWAIHJHM-UHFFFAOYSA-N 1 2 326.404 0.671 50 30 ECEALO C[C@H](CNS(=O)(=O)c1ccc(F)c(C#N)c1)C[NH+]1CCOCC1 ZINC000160407350 436871502 /nfs/dbraw/zinc/87/15/02/436871502.db2.gz PYIAOUPUWFSIMF-GFCCVEGCSA-N 1 2 341.408 0.944 50 30 ECEALO Cn1cc[nH+]c1[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCN1C ZINC000390835007 438435663 /nfs/dbraw/zinc/43/56/63/438435663.db2.gz ASXNNGAGKZDYKI-OAHLLOKOSA-N 1 2 345.428 0.969 50 30 ECEALO Cn1c(=O)c(C#N)c(N2CC[C@@H](CNc3cccc[nH+]3)C2)n(C)c1=O ZINC000097200874 436542322 /nfs/dbraw/zinc/54/23/22/436542322.db2.gz ZYVATGAENRREBG-LBPRGKRZSA-N 1 2 340.387 0.289 50 30 ECEALO C[N@@H+](CC(N)=O)C[C@H]1CN(C(=O)NCc2cscn2)CCO1 ZINC000331255268 437727010 /nfs/dbraw/zinc/72/70/10/437727010.db2.gz YFDOZHVBMIURQW-NSHDSACASA-N 1 2 327.410 0.725 50 30 ECEALO C[N@H+](CC(N)=O)C[C@H]1CN(C(=O)NCc2cscn2)CCO1 ZINC000331255268 437727011 /nfs/dbraw/zinc/72/70/11/437727011.db2.gz YFDOZHVBMIURQW-NSHDSACASA-N 1 2 327.410 0.725 50 30 ECEALO C#CCNS(=O)(=O)N1CC[NH+](Cc2ccc3ncccc3c2)CC1 ZINC000770666386 579173293 /nfs/dbraw/zinc/17/32/93/579173293.db2.gz VMNHNLZHWYURKX-UHFFFAOYSA-N 1 2 344.440 0.820 50 30 ECEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CC1 ZINC000079049245 217181627 /nfs/dbraw/zinc/18/16/27/217181627.db2.gz BTEKOZOHZCHXPB-SJORKVTESA-N 1 2 340.427 0.469 50 30 ECEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CC1 ZINC000079049245 217181630 /nfs/dbraw/zinc/18/16/30/217181630.db2.gz BTEKOZOHZCHXPB-SJORKVTESA-N 1 2 340.427 0.469 50 30 ECEALO COc1cc(C#N)c(NC(=O)C[NH+]2CCC(C(N)=O)CC2)cc1OC ZINC000001422846 435958805 /nfs/dbraw/zinc/95/88/05/435958805.db2.gz FEBNBTFDFYDTHR-UHFFFAOYSA-N 1 2 346.387 0.711 50 30 ECEALO C#CCNC(=O)C[N@H+]1CCCN(S(=O)(=O)C[C@@H](C)CCC)CC1 ZINC000071914094 436030592 /nfs/dbraw/zinc/03/05/92/436030592.db2.gz LLLIXXXFKVAXJL-HNNXBMFYSA-N 1 2 343.493 0.510 50 30 ECEALO C#CCNC(=O)C[N@@H+]1CCCN(S(=O)(=O)C[C@@H](C)CCC)CC1 ZINC000071914094 436030595 /nfs/dbraw/zinc/03/05/95/436030595.db2.gz LLLIXXXFKVAXJL-HNNXBMFYSA-N 1 2 343.493 0.510 50 30 ECEALO CCNC(=O)NC(=O)C[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000058158193 436620962 /nfs/dbraw/zinc/62/09/62/436620962.db2.gz RDUXLWORPSOLCY-UHFFFAOYSA-N 1 2 330.392 0.311 50 30 ECEALO CCNC(=O)NC(=O)C[N@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000058158193 436620964 /nfs/dbraw/zinc/62/09/64/436620964.db2.gz RDUXLWORPSOLCY-UHFFFAOYSA-N 1 2 330.392 0.311 50 30 ECEALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@@H](NC(=O)C2(C#N)CCOCC2)C1 ZINC000220363764 436699780 /nfs/dbraw/zinc/69/97/80/436699780.db2.gz CRROBUWGDIUMGG-JOCQHMNTSA-N 1 2 346.435 0.559 50 30 ECEALO Cn1c(C[NH+](C)C)nnc1[C@H]1C[C@H](NC(=O)C2(C#N)CCOCC2)C1 ZINC000223060623 436705458 /nfs/dbraw/zinc/70/54/58/436705458.db2.gz CRROBUWGDIUMGG-BETUJISGSA-N 1 2 346.435 0.559 50 30 ECEALO COc1cc(C#N)ccc1OCC(=O)N(C)CC[NH+]1CCOCC1 ZINC000069456345 436774147 /nfs/dbraw/zinc/77/41/47/436774147.db2.gz QWILFNYNJWGEFI-UHFFFAOYSA-N 1 2 333.388 0.736 50 30 ECEALO Cn1cc[nH+]c1[C@@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CCN1C ZINC000390835006 438435647 /nfs/dbraw/zinc/43/56/47/438435647.db2.gz ASXNNGAGKZDYKI-HNNXBMFYSA-N 1 2 345.428 0.969 50 30 ECEALO Cc1nc(C2=C(N)N(CCC[NH+]3CCOCC3)CC2=O)sc1C ZINC000013726312 211621711 /nfs/dbraw/zinc/62/17/11/211621711.db2.gz SWGMJKIHUNMRJW-UHFFFAOYSA-N 1 2 336.461 0.994 50 30 ECEALO C=CCNC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000067629949 436719122 /nfs/dbraw/zinc/71/91/22/436719122.db2.gz LBLYSFWZFJUCHK-UHFFFAOYSA-N 1 2 337.445 0.680 50 30 ECEALO C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc[nH+]c2N(C)C)C1=O ZINC000069390936 215398635 /nfs/dbraw/zinc/39/86/35/215398635.db2.gz XYKYGVMJIMKBJM-UHFFFAOYSA-N 1 2 331.332 0.063 50 30 ECEALO NC(=[NH+]OCC(=O)N[C@H]1CCS(=O)(=O)C1)c1cccc(Cl)c1 ZINC000040466395 436265342 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