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)CN1CC[NH+](CCCn2c(=O)c3c(ncn3C)n(C)c2=O)CC1 ZINC000023004339 1071188382 /nfs/dbraw/zinc/18/83/82/1071188382.db2.gz PNLAFZJDZNVBEC-UHFFFAOYSA-N 1 1 403.487 -1.256 20 30 HAEDMO CN(CC#CC[N@@H+](C)[C@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000428820481 1071488826 /nfs/dbraw/zinc/48/88/26/1071488826.db2.gz VFFUZHCYRDYNKU-HOTGVXAUSA-N 1 1 406.574 -1.079 20 30 HAEDMO CN(CC#CC[N@H+](C)[C@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000428820481 1071488822 /nfs/dbraw/zinc/48/88/22/1071488822.db2.gz VFFUZHCYRDYNKU-HOTGVXAUSA-N 1 1 406.574 -1.079 20 30 HAEDMO CN(CC#CC[N@@H+](C)[C@@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000428820511 1071488725 /nfs/dbraw/zinc/48/87/25/1071488725.db2.gz VFFUZHCYRDYNKU-HZPDHXFCSA-N 1 1 406.574 -1.079 20 30 HAEDMO CN(CC#CC[N@H+](C)[C@@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000428820511 1071488717 /nfs/dbraw/zinc/48/87/17/1071488717.db2.gz VFFUZHCYRDYNKU-HZPDHXFCSA-N 1 1 406.574 -1.079 20 30 HAEDMO CN(CC#CC[N@@H+](C)[C@@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000428820512 1071488704 /nfs/dbraw/zinc/48/87/04/1071488704.db2.gz VFFUZHCYRDYNKU-IYBDPMFKSA-N 1 1 406.574 -1.079 20 30 HAEDMO CN(CC#CC[N@H+](C)[C@@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCN(S(C)(=O)=O)C1 ZINC000428820512 1071488696 /nfs/dbraw/zinc/48/86/96/1071488696.db2.gz VFFUZHCYRDYNKU-IYBDPMFKSA-N 1 1 406.574 -1.079 20 30 HAEDMO CN(CC#CC[N@@H+](C)[C@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000428820512 1071488690 /nfs/dbraw/zinc/48/86/90/1071488690.db2.gz VFFUZHCYRDYNKU-IYBDPMFKSA-N 1 1 406.574 -1.079 20 30 HAEDMO CN(CC#CC[N@H+](C)[C@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000428820512 1071488682 /nfs/dbraw/zinc/48/86/82/1071488682.db2.gz VFFUZHCYRDYNKU-IYBDPMFKSA-N 1 1 406.574 -1.079 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2C[C@@H](O)C[C@@H]2CO)CC1 ZINC000462337484 1071433019 /nfs/dbraw/zinc/43/30/19/1071433019.db2.gz XVUGPGLISRQSQJ-CVEARBPZSA-N 1 1 408.480 -1.181 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@@H](O)C[C@@H]2CO)CC1 ZINC000462337484 1071433016 /nfs/dbraw/zinc/43/30/16/1071433016.db2.gz XVUGPGLISRQSQJ-CVEARBPZSA-N 1 1 408.480 -1.181 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2C[C@@H](O)C[C@H]2CO)CC1 ZINC000462337485 1071432851 /nfs/dbraw/zinc/43/28/51/1071432851.db2.gz XVUGPGLISRQSQJ-HOTGVXAUSA-N 1 1 408.480 -1.181 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@@H](O)C[C@H]2CO)CC1 ZINC000462337485 1071432839 /nfs/dbraw/zinc/43/28/39/1071432839.db2.gz XVUGPGLISRQSQJ-HOTGVXAUSA-N 1 1 408.480 -1.181 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2C[C@H](O)C[C@@H]2CO)CC1 ZINC000462337486 1071433050 /nfs/dbraw/zinc/43/30/50/1071433050.db2.gz XVUGPGLISRQSQJ-HZPDHXFCSA-N 1 1 408.480 -1.181 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@H](O)C[C@@H]2CO)CC1 ZINC000462337486 1071433042 /nfs/dbraw/zinc/43/30/42/1071433042.db2.gz XVUGPGLISRQSQJ-HZPDHXFCSA-N 1 1 408.480 -1.181 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2C[C@H](O)C[C@H]2CO)CC1 ZINC000462337487 1071432888 /nfs/dbraw/zinc/43/28/88/1071432888.db2.gz XVUGPGLISRQSQJ-JKSUJKDBSA-N 1 1 408.480 -1.181 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@H](O)C[C@H]2CO)CC1 ZINC000462337487 1071432881 /nfs/dbraw/zinc/43/28/81/1071432881.db2.gz XVUGPGLISRQSQJ-JKSUJKDBSA-N 1 1 408.480 -1.181 20 30 HAEDMO C=CCN1C(=O)C(=O)N(CC(=O)N(CC[NH+](C)C)[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000467654037 1071919244 /nfs/dbraw/zinc/91/92/44/1071919244.db2.gz XVNPHGDSZHBODG-GFCCVEGCSA-N 1 1 400.457 -1.460 20 30 HAEDMO C=CCN1C(=O)C(=O)N(CC(=O)N(CC[NH+](C)C)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000467654038 1071919152 /nfs/dbraw/zinc/91/91/52/1071919152.db2.gz XVNPHGDSZHBODG-LBPRGKRZSA-N 1 1 400.457 -1.460 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)CC1 ZINC000496413697 1071495768 /nfs/dbraw/zinc/49/57/68/1071495768.db2.gz VFZVAUJZJQDWLB-UHFFFAOYSA-N 1 1 408.547 -1.425 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CC[NH+](CCN(C)C)CC2)CC1 ZINC000550466180 1071112003 /nfs/dbraw/zinc/11/20/03/1071112003.db2.gz QDHILXFMIUHMLS-UHFFFAOYSA-N 1 1 408.547 -1.425 20 30 HAEDMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1 ZINC000550675035 1071232444 /nfs/dbraw/zinc/23/24/44/1071232444.db2.gz RKJKUDYSYHYHQY-UHFFFAOYSA-N 1 1 413.482 -1.118 20 30 HAEDMO CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000550813576 1071238463 /nfs/dbraw/zinc/23/84/63/1071238463.db2.gz VPYMIVLYAMYYTO-UHFFFAOYSA-N 1 1 413.482 -1.072 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)CC1 ZINC000552552396 1071279164 /nfs/dbraw/zinc/27/91/64/1071279164.db2.gz BNFMJFJWKHNKQC-INIZCTEOSA-N 1 1 422.530 -1.864 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)CC1 ZINC000552552397 1071279236 /nfs/dbraw/zinc/27/92/36/1071279236.db2.gz BNFMJFJWKHNKQC-MRXNPFEDSA-N 1 1 422.530 -1.864 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CC[NH+](CC(=O)N(C)C)CC2)CC1 ZINC000553764045 1071301625 /nfs/dbraw/zinc/30/16/25/1071301625.db2.gz WIWNLZMRXWHROS-UHFFFAOYSA-N 1 1 422.530 -1.898 20 30 HAEDMO Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@H]3C[N@@H+](C)CCN3C)CC2)c1C#N ZINC000554041986 1071304187 /nfs/dbraw/zinc/30/41/87/1071304187.db2.gz MRFCGUITZWVVFP-HNNXBMFYSA-N 1 1 402.503 -1.389 20 30 HAEDMO Cc1nn(C)c(N2CCN(C(=O)C(=O)NC[C@@H]3C[N@@H+](C)CCN3C)CC2)c1C#N ZINC000554041987 1071586873 /nfs/dbraw/zinc/58/68/73/1071586873.db2.gz MRFCGUITZWVVFP-OAHLLOKOSA-N 1 1 402.503 -1.389 20 30 HAEDMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1 ZINC000556094813 1071509489 /nfs/dbraw/zinc/50/94/89/1071509489.db2.gz CEBNKJGOCBHZPP-UHFFFAOYSA-N 1 1 413.482 -1.118 20 30 HAEDMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1 ZINC000556095867 1071509606 /nfs/dbraw/zinc/50/96/06/1071509606.db2.gz ODQSHVYELDKFTM-UHFFFAOYSA-N 1 1 413.482 -1.118 20 30 HAEDMO CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)NCCC(=O)N1CC[NH+](C)CC1 ZINC000556102311 1071638877 /nfs/dbraw/zinc/63/88/77/1071638877.db2.gz ADTBRHCDEDBEKW-UHFFFAOYSA-N 1 1 404.475 -1.465 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC2CC[NH+](CC(=O)NC)CC2)CC1 ZINC000556187548 1071512324 /nfs/dbraw/zinc/51/23/24/1071512324.db2.gz GABXYEXLDZXAMU-UHFFFAOYSA-N 1 1 408.503 -2.241 20 30 HAEDMO CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N2CCN(c3ncccc3C#N)CC2)CC1 ZINC000556187830 1071512220 /nfs/dbraw/zinc/51/22/20/1071512220.db2.gz RXJMTXBCOSWUDL-UHFFFAOYSA-N 1 1 413.482 -1.072 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](C)CN2CC[NH+](CC)CC2)CC1 ZINC000556354101 1071515843 /nfs/dbraw/zinc/51/58/43/1071515843.db2.gz HBSYLLNCMIURBD-GOSISDBHSA-N 1 1 422.574 -1.177 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](C)CN2CC[NH+](CC)CC2)CC1 ZINC000556354103 1071515380 /nfs/dbraw/zinc/51/53/80/1071515380.db2.gz HBSYLLNCMIURBD-SFHVURJKSA-N 1 1 422.574 -1.177 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC000559440078 1071966968 /nfs/dbraw/zinc/96/69/68/1071966968.db2.gz FSIWLDIYMSYZEV-KRWDZBQOSA-N 1 1 409.531 -1.094 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC000559440079 1071966954 /nfs/dbraw/zinc/96/69/54/1071966954.db2.gz FSIWLDIYMSYZEV-QGZVFWFLSA-N 1 1 409.531 -1.094 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCC(=O)N2CC[NH+](C)CC2)CC1 ZINC000559772610 1071970826 /nfs/dbraw/zinc/97/08/26/1071970826.db2.gz KETKNVXSLUJWAW-UHFFFAOYSA-N 1 1 408.503 -2.287 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NCCCCN2CC[NH+](C)CC2)CC1 ZINC000559833453 1071971918 /nfs/dbraw/zinc/97/19/18/1071971918.db2.gz NMUKECDGFLMMIX-UHFFFAOYSA-N 1 1 408.547 -1.423 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](C(C)C)[NH+]2CCN(C)CC2)CC1 ZINC000566684777 1072003931 /nfs/dbraw/zinc/00/39/31/1072003931.db2.gz WONRICXKYCZTHE-GOSISDBHSA-N 1 1 422.574 -1.179 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](C(C)C)[NH+]2CCN(C)CC2)CC1 ZINC000566684778 1072003870 /nfs/dbraw/zinc/00/38/70/1072003870.db2.gz WONRICXKYCZTHE-SFHVURJKSA-N 1 1 422.574 -1.179 20 30 HAEDMO C[NH+]1CCN(C(=O)CCNC(=O)C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1 ZINC000570668201 1072016725 /nfs/dbraw/zinc/01/67/25/1072016725.db2.gz HWQNVIJTJUPOMO-UHFFFAOYSA-N 1 1 413.482 -1.118 20 30 HAEDMO CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1 ZINC000573748049 1070949518 /nfs/dbraw/zinc/94/95/18/1070949518.db2.gz RIEIDAPEAMNSFH-UHFFFAOYSA-N 1 1 413.482 -1.072 20 30 HAEDMO CNC(=O)C[NH+]1CCC(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1 ZINC000578890325 1072036174 /nfs/dbraw/zinc/03/61/74/1072036174.db2.gz RCYFRGJJHIFKCD-UHFFFAOYSA-N 1 1 413.482 -1.072 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2C[C@H](O)C[C@H](O)C2)CC1 ZINC000610604150 1070841815 /nfs/dbraw/zinc/84/18/15/1070841815.db2.gz CTDMJEMSVBGKJY-IYBDPMFKSA-N 1 1 408.480 -1.181 20 30 HAEDMO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@H](O)C[C@H](O)C2)CC1 ZINC000610604150 1070841791 /nfs/dbraw/zinc/84/17/91/1070841791.db2.gz CTDMJEMSVBGKJY-IYBDPMFKSA-N 1 1 408.480 -1.181 20 30 HAEDMO C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)C1=O ZINC000623210178 1071558041 /nfs/dbraw/zinc/55/80/41/1071558041.db2.gz HTOFDMGYSUBDMX-UHFFFAOYSA-N 1 1 405.455 -1.024 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H](C)CN2CC[NH+](C)CC2)CC1 ZINC000671171462 1071553763 /nfs/dbraw/zinc/55/37/63/1071553763.db2.gz VFBCRUMJUGLUCB-KRWDZBQOSA-N 1 1 408.547 -1.568 20 30 HAEDMO C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H](C)CN2CC[NH+](C)CC2)CC1 ZINC000671171463 1071553899 /nfs/dbraw/zinc/55/38/99/1071553899.db2.gz VFBCRUMJUGLUCB-QGZVFWFLSA-N 1 1 408.547 -1.568 20 30 HAEDMO CCN1C(=O)[C@@H]2CN(CC#CC[N@H+]3CCN4C(=O)N(CC)C(=O)[C@@H]4C3)CCN2C1=O ZINC000671241962 1071554645 /nfs/dbraw/zinc/55/46/45/1071554645.db2.gz VRAPMVCWZPLXRA-HOTGVXAUSA-N 1 1 416.482 -1.074 20 30 HAEDMO CCN1C(=O)[C@@H]2CN(CC#CC[N@@H+]3CCN4C(=O)N(CC)C(=O)[C@@H]4C3)CCN2C1=O ZINC000671241962 1071554636 /nfs/dbraw/zinc/55/46/36/1071554636.db2.gz VRAPMVCWZPLXRA-HOTGVXAUSA-N 1 1 416.482 -1.074 20 30 HAEDMO CCN1C(=O)[C@H]2CN(CC#CC[N@H+]3CCN4C(=O)N(CC)C(=O)[C@H]4C3)CCN2C1=O ZINC000671241963 1071554346 /nfs/dbraw/zinc/55/43/46/1071554346.db2.gz VRAPMVCWZPLXRA-HZPDHXFCSA-N 1 1 416.482 -1.074 20 30 HAEDMO CCN1C(=O)[C@H]2CN(CC#CC[N@@H+]3CCN4C(=O)N(CC)C(=O)[C@H]4C3)CCN2C1=O ZINC000671241963 1071554343 /nfs/dbraw/zinc/55/43/43/1071554343.db2.gz VRAPMVCWZPLXRA-HZPDHXFCSA-N 1 1 416.482 -1.074 20 30 HAEDMO CCN1C(=O)[C@H]2CN(CC#CC[N@H+]3CCN4C(=O)N(CC)C(=O)[C@@H]4C3)CCN2C1=O ZINC000671241964 1071554595 /nfs/dbraw/zinc/55/45/95/1071554595.db2.gz VRAPMVCWZPLXRA-IYBDPMFKSA-N 1 1 416.482 -1.074 20 30 HAEDMO CCN1C(=O)[C@H]2CN(CC#CC[N@@H+]3CCN4C(=O)N(CC)C(=O)[C@@H]4C3)CCN2C1=O ZINC000671241964 1071554589 /nfs/dbraw/zinc/55/45/89/1071554589.db2.gz VRAPMVCWZPLXRA-IYBDPMFKSA-N 1 1 416.482 -1.074 20 30 HAEDMO 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C#CCNS(=O)(=O)N1CCN(C(=O)NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)CC1 ZINC001227968590 1072287124 /nfs/dbraw/zinc/28/71/24/1072287124.db2.gz ZVTUOGSNKKSXQW-OAHLLOKOSA-N 1 1 414.532 -1.631 20 30 HAEDMO C#CCOC[C@@H](O)C[N@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001251840923 1072306217 /nfs/dbraw/zinc/30/62/17/1072306217.db2.gz XDNQJDBUCVVBRG-MWDXBVQZSA-N 1 1 400.497 -1.409 20 30 HAEDMO C#CCOC[C@@H](O)C[N@@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001251840923 1072306206 /nfs/dbraw/zinc/30/62/06/1072306206.db2.gz XDNQJDBUCVVBRG-MWDXBVQZSA-N 1 1 400.497 -1.409 20 30 HAEDMO C#CCOC[C@H](O)C[N@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001251840924 1072306390 /nfs/dbraw/zinc/30/63/90/1072306390.db2.gz XDNQJDBUCVVBRG-QBPKDAKJSA-N 1 1 400.497 -1.409 20 30 HAEDMO C#CCOC[C@H](O)C[N@@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001251840924 1072306378 /nfs/dbraw/zinc/30/63/78/1072306378.db2.gz XDNQJDBUCVVBRG-QBPKDAKJSA-N 1 1 400.497 -1.409 20 30 HAEDMO C#CCOC[C@@H](O)C[N@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001251840925 1072306463 /nfs/dbraw/zinc/30/64/63/1072306463.db2.gz XDNQJDBUCVVBRG-YLFCFFPRSA-N 1 1 400.497 -1.409 20 30 HAEDMO C#CCOC[C@@H](O)C[N@@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001251840925 1072306450 /nfs/dbraw/zinc/30/64/50/1072306450.db2.gz XDNQJDBUCVVBRG-YLFCFFPRSA-N 1 1 400.497 -1.409 20 30 HAEDMO C#CCOC[C@H](O)C[N@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001251840926 1072306434 /nfs/dbraw/zinc/30/64/34/1072306434.db2.gz XDNQJDBUCVVBRG-YYIAUSFCSA-N 1 1 400.497 -1.409 20 30 HAEDMO C#CCOC[C@H](O)C[N@@H+]1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001251840926 1072306424 /nfs/dbraw/zinc/30/64/24/1072306424.db2.gz XDNQJDBUCVVBRG-YYIAUSFCSA-N 1 1 400.497 -1.409 20 30 HAEDMO CC(C)(C)OC(=O)N1CC2(C1)C[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CS2 ZINC001254686997 1072322867 /nfs/dbraw/zinc/32/28/67/1072322867.db2.gz LUHSHEXDJFHNCE-ODXJTPSBSA-N 1 1 406.501 -1.287 20 30 HAEDMO CC(C)(C)OC(=O)N1CC2(C1)C[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CS2 ZINC001254687003 1072322517 /nfs/dbraw/zinc/32/25/17/1072322517.db2.gz LUHSHEXDJFHNCE-XVIXHAIJSA-N 1 1 406.501 -1.287 20 30 HAEDMO CC(C)(C)OC(=O)N1CC2(C1)C[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CCO2 ZINC001254810212 1072323299 /nfs/dbraw/zinc/32/32/99/1072323299.db2.gz ROIBTPYODWHNHU-VQJWOFKYSA-N 1 1 404.460 -1.613 20 30 HAEDMO CC(C)(C)OC(=O)N1CC2(C1)C[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CCO2 ZINC001254810213 1072323357 /nfs/dbraw/zinc/32/33/57/1072323357.db2.gz ROIBTPYODWHNHU-XLWJZTARSA-N 1 1 404.460 -1.613 20 30 HAEDMO COc1cccc(OC)c1CN1CCC([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CC1 ZINC001255923038 1072326635 /nfs/dbraw/zinc/32/66/35/1072326635.db2.gz BTRIWEUBDHBFOS-LNKGRISISA-N 1 1 412.483 -1.100 20 30 HAEDMO COC(=O)[C@@H]1C[C@@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN1C(=O)OC(C)(C)C ZINC001256493427 1072328686 /nfs/dbraw/zinc/32/86/86/1072328686.db2.gz AIYSBRGDEGCAEC-PKCACUDHSA-N 1 1 420.459 -1.840 20 30 HAEDMO COC(=O)[C@@H]1C[C@H]([NH2+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN1C(=O)OC(C)(C)C ZINC001256493428 1072328644 /nfs/dbraw/zinc/32/86/44/1072328644.db2.gz AIYSBRGDEGCAEC-YXJLRHLOSA-N 1 1 420.459 -1.840 20 30 HAEDMO C[N@H+]1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)C1 ZINC001298881469 1072359798 /nfs/dbraw/zinc/35/97/98/1072359798.db2.gz GALHNJIRJSWLND-CKEIUWERSA-N 1 1 410.500 -1.024 20 30 HAEDMO C[N@@H+]1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)C1 ZINC001298881469 1072359795 /nfs/dbraw/zinc/35/97/95/1072359795.db2.gz GALHNJIRJSWLND-CKEIUWERSA-N 1 1 410.500 -1.024 20 30 HAEDMO C[N@H+]1CC[C@](O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)C1 ZINC001298881470 1072359583 /nfs/dbraw/zinc/35/95/83/1072359583.db2.gz GALHNJIRJSWLND-GRDNDAEWSA-N 1 1 410.500 -1.024 20 30 HAEDMO C[N@@H+]1CC[C@](O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)C1 ZINC001298881470 1072359575 /nfs/dbraw/zinc/35/95/75/1072359575.db2.gz GALHNJIRJSWLND-GRDNDAEWSA-N 1 1 410.500 -1.024 20 30 HAEDMO C[N@H+]1CC[C@](O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)C1 ZINC001298881471 1072359628 /nfs/dbraw/zinc/35/96/28/1072359628.db2.gz GALHNJIRJSWLND-JJRVBVJISA-N 1 1 410.500 -1.024 20 30 HAEDMO C[N@@H+]1CC[C@](O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)C1 ZINC001298881471 1072359622 /nfs/dbraw/zinc/35/96/22/1072359622.db2.gz GALHNJIRJSWLND-JJRVBVJISA-N 1 1 410.500 -1.024 20 30 HAEDMO C[N@H+]1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)C1 ZINC001298881472 1072359705 /nfs/dbraw/zinc/35/97/05/1072359705.db2.gz GALHNJIRJSWLND-JKIFEVAISA-N 1 1 410.500 -1.024 20 30 HAEDMO C[N@@H+]1CC[C@](O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)C1 ZINC001298881472 1072359695 /nfs/dbraw/zinc/35/96/95/1072359695.db2.gz GALHNJIRJSWLND-JKIFEVAISA-N 1 1 410.500 -1.024 20 30 HAEDMO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001300465876 1072489990 /nfs/dbraw/zinc/48/99/90/1072489990.db2.gz RRJQPJGFJPPDMV-PBHICJAKSA-N 1 1 412.516 -1.253 20 30 HAEDMO C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001300465880 1072490210 /nfs/dbraw/zinc/49/02/10/1072490210.db2.gz RRJQPJGFJPPDMV-RHSMWYFYSA-N 1 1 412.516 -1.253 20 30 HAEDMO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001300465882 1072490175 /nfs/dbraw/zinc/49/01/75/1072490175.db2.gz RRJQPJGFJPPDMV-WMLDXEAASA-N 1 1 412.516 -1.253 20 30 HAEDMO C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001300465883 1072490195 /nfs/dbraw/zinc/49/01/95/1072490195.db2.gz RRJQPJGFJPPDMV-YOEHRIQHSA-N 1 1 412.516 -1.253 20 30 HAEDMO C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](C)CN2CC[NH+](C)CC2)CC1 ZINC001311977668 1072379855 /nfs/dbraw/zinc/37/98/55/1072379855.db2.gz VMFJJIUERWPDHW-INIZCTEOSA-N 1 1 400.549 -1.335 20 30 HAEDMO C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](C)CN2CC[NH+](C)CC2)CC1 ZINC001311977675 1072379710 /nfs/dbraw/zinc/37/97/10/1072379710.db2.gz VMFJJIUERWPDHW-MRXNPFEDSA-N 1 1 400.549 -1.335 20 30 HAEDMO C#CCNS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@H](C(=O)OCC)C2)CC1 ZINC001455114993 1072509506 /nfs/dbraw/zinc/50/95/06/1072509506.db2.gz JWFKZHKOBBZDQC-HNNXBMFYSA-N 1 1 400.501 -1.127 20 30 HAEDMO C#CCNS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)CC1 ZINC001455114994 1072509563 /nfs/dbraw/zinc/50/95/63/1072509563.db2.gz JWFKZHKOBBZDQC-OAHLLOKOSA-N 1 1 400.501 -1.127 20 30 HAEDMO C#CCNS(=O)(=O)N1CCN(C(=O)NCCCCN2CC[NH+](C)CC2)CC1 ZINC001468864600 1072528159 /nfs/dbraw/zinc/52/81/59/1072528159.db2.gz CFDAJJVKFQBEPW-UHFFFAOYSA-N 1 1 400.549 -1.191 20 30 HAEDMO C#CCNS(=O)(=O)N1CCN(C(=O)NC2CC[NH+](CCN(C)C)CC2)CC1 ZINC001563548529 1072619623 /nfs/dbraw/zinc/61/96/23/1072619623.db2.gz NIFUBJMGRYXBTB-UHFFFAOYSA-N 1 1 400.549 -1.193 20 30 HAEDMO C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCC[N@@H+](CCN3CCOCC3)C2)C1=O ZINC001588863427 1072642163 /nfs/dbraw/zinc/64/21/63/1072642163.db2.gz OLLCZRPRAKZTAV-HNNXBMFYSA-N 1 1 407.471 -1.124 20 30 HAEDMO C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCC[N@@H+](CCN3CCOCC3)C2)C1=O ZINC001588863428 1072642150 /nfs/dbraw/zinc/64/21/50/1072642150.db2.gz OLLCZRPRAKZTAV-OAHLLOKOSA-N 1 1 407.471 -1.124 20 30 HAEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001611710599 1072652669 /nfs/dbraw/zinc/65/26/69/1072652669.db2.gz BVHSRMYFZDEKGH-HEHGZKQESA-N 1 1 413.504 -1.316 20 30 HAEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@]1(O)CC[N@@H+](C)C1 ZINC001611710600 1072652661 /nfs/dbraw/zinc/65/26/61/1072652661.db2.gz BVHSRMYFZDEKGH-WOSRLPQWSA-N 1 1 413.504 -1.316 20 30 HAEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001611710601 1072652655 /nfs/dbraw/zinc/65/26/55/1072652655.db2.gz BVHSRMYFZDEKGH-XEZPLFJOSA-N 1 1 413.504 -1.316 20 30 HAEDMO C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@]1(O)CC[N@@H+](C)C1 ZINC001611710602 1072652610 /nfs/dbraw/zinc/65/26/10/1072652610.db2.gz BVHSRMYFZDEKGH-ZENOOKHLSA-N 1 1 413.504 -1.316 20 30 HAEDMO C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C(=O)N3CC[NH+](C)CC3)CC2)C1=O ZINC001627209048 1072682892 /nfs/dbraw/zinc/68/28/92/1072682892.db2.gz LZGFURSZLSNJCB-UHFFFAOYSA-N 1 1 406.443 -1.525 20 30 HAEDMO C#CCNS(=O)(=O)N1CCN(C(=O)NCC(C)(C)[NH+]2CCN(C)CC2)CC1 ZINC001666487642 1072773806 /nfs/dbraw/zinc/77/38/06/1072773806.db2.gz HQPWVGHURYKKSX-UHFFFAOYSA-N 1 1 400.549 -1.193 20 30 HAEDMO C#CC[N@H+](C)CCCNC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1 ZINC001673203446 1072779593 /nfs/dbraw/zinc/77/95/93/1072779593.db2.gz VTWXFOZWLKRHBD-UHFFFAOYSA-N 1 1 400.549 -1.239 20 30 HAEDMO C#CCNS(=O)(=O)N1CCN(C(=O)NCCC[N@@H+]2CCC[C@H]2C(N)=O)CC1 ZINC001674394723 1072780273 /nfs/dbraw/zinc/78/02/73/1072780273.db2.gz IAEGGWISQOFXFG-AWEZNQCLSA-N 1 1 400.505 -1.879 20 30 HAEDMO C#CC[N@@H+]1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1 ZINC001685264521 1072797564 /nfs/dbraw/zinc/79/75/64/1072797564.db2.gz JFSUOFBXOJYDJS-KRWDZBQOSA-N 1 1 412.560 -1.097 20 30 HAEDMO C#CC[N@H+]1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1 ZINC001685264521 1072797562 /nfs/dbraw/zinc/79/75/62/1072797562.db2.gz JFSUOFBXOJYDJS-KRWDZBQOSA-N 1 1 412.560 -1.097 20 30 HAEDMO C#CC[N@@H+]1CCC[C@@H](NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1 ZINC001685264526 1072797593 /nfs/dbraw/zinc/79/75/93/1072797593.db2.gz JFSUOFBXOJYDJS-QGZVFWFLSA-N 1 1 412.560 -1.097 20 30 HAEDMO C#CC[N@H+]1CCC[C@@H](NC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)C1 ZINC001685264526 1072797587 /nfs/dbraw/zinc/79/75/87/1072797587.db2.gz JFSUOFBXOJYDJS-QGZVFWFLSA-N 1 1 412.560 -1.097 20 30 HAEDMO