smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000001605278 383913466 /nfs/dbraw/zinc/91/34/66/383913466.db2.gz FRJIAZKQGSCKPQ-FSPLSTOPSA-N 1 2 226.236 -1.131 40 0 endogenous,in-man BAABLO CC(=O)OCCOCn1cc(C)[n+](O)nc1=O ZINC000001608034 383911912 /nfs/dbraw/zinc/91/19/12/383911912.db2.gz VTYKEMIQXQMRGR-UHFFFAOYSA-N 1 2 243.219 -1.278 40 0 BAABLO O=c1n[n+](O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000001724890 183007631 /nfs/dbraw/zinc/00/76/31/183007631.db2.gz WFWMIUSHSIJAKH-BDVNFPICSA-N 1 2 245.191 -3.512 40 0 BAABLO CC1(C)N=C(C(N)=O)c2[nH+]cn(CCO)c2N1 ZINC000001855290 383939572 /nfs/dbraw/zinc/93/95/72/383939572.db2.gz FHADFWBVXDOTQW-UHFFFAOYSA-N 1 2 237.263 -2.572 40 0 BAABLO O=S1(=O)C[C@H](O)[C@@H]([NH+](CCO)CCO)C1 ZINC000002395374 370564707 /nfs/dbraw/zinc/56/47/07/370564707.db2.gz YUMQEABTFARNAP-YUMQZZPRSA-N 1 2 239.293 -2.569 40 0 BAABLO O=S1(=O)C[C@H]([NH+](CCO)CCO)[C@H](O)C1 ZINC000002395375 370564488 /nfs/dbraw/zinc/56/44/88/370564488.db2.gz YUMQEABTFARNAP-JGVFFNPUSA-N 1 2 239.293 -2.569 40 0 BAABLO O=S1(=O)C[C@@H](O)[C@H]([NH+](CCO)CCO)C1 ZINC000004226943 347698585 /nfs/dbraw/zinc/69/85/85/347698585.db2.gz YUMQEABTFARNAP-HTQZYQBOSA-N 1 2 239.293 -2.569 40 0 BAABLO O=S1(=O)C[C@H](O)[C@H]([NH+](CCO)CCO)C1 ZINC000004226944 347698593 /nfs/dbraw/zinc/69/85/93/347698593.db2.gz YUMQEABTFARNAP-SFYZADRCSA-N 1 2 239.293 -2.569 40 0 BAABLO [NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-] ZINC000004533539 342748758 /nfs/dbraw/zinc/74/87/58/342748758.db2.gz LYCVKHSJGDMDLM-ZCFIWIBFSA-N 1 2 212.209 -1.520 40 0 endogenous,in-man BAABLO C[C@@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC1=O ZINC000004899707 384088496 /nfs/dbraw/zinc/08/84/96/384088496.db2.gz KWWFDFUTSPWSFY-FSPLSTOPSA-N 1 2 208.221 -1.045 40 0 BAABLO C[C@@H]1NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC1=O ZINC000004899707 384088492 /nfs/dbraw/zinc/08/84/92/384088492.db2.gz KWWFDFUTSPWSFY-FSPLSTOPSA-N 1 2 208.221 -1.045 40 0 BAABLO C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000005115824 342758351 /nfs/dbraw/zinc/75/83/51/342758351.db2.gz XZWXFWBHYRFLEF-FSPLSTOPSA-N 1 2 226.236 -1.131 40 0 endogenous,in-man BAABLO C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000005115824 342758349 /nfs/dbraw/zinc/75/83/49/342758349.db2.gz XZWXFWBHYRFLEF-FSPLSTOPSA-N 1 2 226.236 -1.131 40 0 endogenous,in-man BAABLO O=c1n[n+](O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000005189519 183008401 /nfs/dbraw/zinc/00/84/01/183008401.db2.gz WFWMIUSHSIJAKH-WNJXEPBRSA-N 1 2 245.191 -3.512 40 0 BAABLO O=c1n[n+](O)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005189523 183008496 /nfs/dbraw/zinc/00/84/96/183008496.db2.gz WFWMIUSHSIJAKH-VZFHVOOUSA-N 1 2 245.191 -3.512 40 0 BAABLO O=c1n[n+](O)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000005189524 183008332 /nfs/dbraw/zinc/00/83/32/183008332.db2.gz WFWMIUSHSIJAKH-BNHYGAARSA-N 1 2 245.191 -3.512 40 0 BAABLO O=c1[nH]c(=O)n(C[NH+]2CCCCC2)c(=O)[nH]1 ZINC000005375697 342762844 /nfs/dbraw/zinc/76/28/44/342762844.db2.gz HZUSJDWESKCXED-UHFFFAOYSA-N 1 2 226.236 -1.332 40 0 BAABLO C[C@@]1([NH3+])C[C@]2(O)c3no[n+]([O-])c3CCC2=[N+]1[O-] ZINC000019288383 342945505 /nfs/dbraw/zinc/94/55/05/342945505.db2.gz WSAZQSJWRVMSPB-DTWKUNHWSA-N 1 2 240.219 -1.528 40 0 BAABLO C[C@]1([NH3+])C[C@]2(O)c3no[n+]([O-])c3CCC2=[N+]1[O-] ZINC000019288386 384515415 /nfs/dbraw/zinc/51/54/15/384515415.db2.gz WSAZQSJWRVMSPB-RKDXNWHRSA-N 1 2 240.219 -1.528 40 0 BAABLO C[C@@]1([NH3+])C[C@@]2(O)c3no[n+]([O-])c3CCC2=[N+]1[O-] ZINC000019288389 342945565 /nfs/dbraw/zinc/94/55/65/342945565.db2.gz WSAZQSJWRVMSPB-IUCAKERBSA-N 1 2 240.219 -1.528 40 0 BAABLO C[C@]1([NH3+])C[C@@]2(O)c3no[n+]([O-])c3CCC2=[N+]1[O-] ZINC000019288393 384515407 /nfs/dbraw/zinc/51/54/07/384515407.db2.gz WSAZQSJWRVMSPB-BDAKNGLRSA-N 1 2 240.219 -1.528 40 0 BAABLO [NH3+][C@H](CCCC[NH2+]C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000019364679 347321518 /nfs/dbraw/zinc/32/15/18/347321518.db2.gz IMSOBGJSYSFTKG-RQJHMYQMSA-N 1 2 233.268 -1.430 40 0 endogenous,in-man BAABLO [NH3+][C@H](CCCC[NH2+]C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000019364680 358433452 /nfs/dbraw/zinc/43/34/52/358433452.db2.gz IMSOBGJSYSFTKG-RNFRBKRXSA-N 1 2 233.268 -1.430 40 0 endogenous,in-man BAABLO C[NH+](C)CC1(N)C(=O)NC(=O)NC1=O ZINC000019366703 384519094 /nfs/dbraw/zinc/51/90/94/384519094.db2.gz DGJOXWFEXJONOL-UHFFFAOYSA-N 1 2 200.198 -1.548 40 0 BAABLO O=C(OCCO)N1CC[NH+](CCO)CC1 ZINC000031624088 350396905 /nfs/dbraw/zinc/39/69/05/350396905.db2.gz LJHVKVIAWDZIHO-UHFFFAOYSA-N 1 2 218.253 -1.275 40 0 BAABLO CCC1(CNC(=O)C[NH3+])C(=O)NC(=O)NC1=O ZINC000031659369 343222104 /nfs/dbraw/zinc/22/21/04/343222104.db2.gz OHKCFKIZJPNDKV-UHFFFAOYSA-N 1 2 242.235 -1.336 40 0 BAABLO CCC1(NC(=O)C[NH3+])C(=O)NC(=O)NC1=O ZINC000031659374 343222372 /nfs/dbraw/zinc/22/23/72/343222372.db2.gz USKWEAZKNQWKOU-UHFFFAOYSA-N 1 2 228.208 -1.584 40 0 BAABLO COC(=O)[C@H]([NH3+])CN1C(=O)CCC1=O ZINC000045460978 384391169 /nfs/dbraw/zinc/39/11/69/384391169.db2.gz SKMVBOFNQPCSTG-RXMQYKEDSA-N 1 2 200.194 -1.364 40 0 BAABLO COC(=O)[C@@H]([NH3+])CN1C(=O)CCC1=O ZINC000045460981 343529983 /nfs/dbraw/zinc/52/99/83/343529983.db2.gz SKMVBOFNQPCSTG-YFKPBYRVSA-N 1 2 200.194 -1.364 40 0 BAABLO COC(=O)[C@@H]([NH3+])CSc1nnnn1C ZINC000045556507 173706013 /nfs/dbraw/zinc/70/60/13/173706013.db2.gz UKZSJTIOUAILGJ-BYPYZUCNSA-N 1 2 217.254 -1.198 40 0 BAABLO COC(=O)[C@H]([NH3+])CSc1nnnn1C ZINC000045556509 343531074 /nfs/dbraw/zinc/53/10/74/343531074.db2.gz UKZSJTIOUAILGJ-SCSAIBSYSA-N 1 2 217.254 -1.198 40 0 BAABLO COC(=O)[C@H]1C[N@@H+](CCO)CCN1C(C)=O ZINC000079419876 384145305 /nfs/dbraw/zinc/14/53/05/384145305.db2.gz MLELQDSFPZOADF-SECBINFHSA-N 1 2 230.264 -1.316 40 0 BAABLO COC(=O)[C@H]1C[N@H+](CCO)CCN1C(C)=O ZINC000079419876 384145299 /nfs/dbraw/zinc/14/52/99/384145299.db2.gz MLELQDSFPZOADF-SECBINFHSA-N 1 2 230.264 -1.316 40 0 BAABLO COC(=O)[C@@H]1C[N@@H+](CCO)CCN1C(C)=O ZINC000079431551 384146771 /nfs/dbraw/zinc/14/67/71/384146771.db2.gz MLELQDSFPZOADF-VIFPVBQESA-N 1 2 230.264 -1.316 40 0 BAABLO COC(=O)[C@@H]1C[N@H+](CCO)CCN1C(C)=O ZINC000079431551 384146770 /nfs/dbraw/zinc/14/67/70/384146770.db2.gz MLELQDSFPZOADF-VIFPVBQESA-N 1 2 230.264 -1.316 40 0 BAABLO [NH3+][C@@H](CCCC[NH2+]C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000095621421 384382399 /nfs/dbraw/zinc/38/23/99/384382399.db2.gz IMSOBGJSYSFTKG-BQBZGAKWSA-N 1 2 233.268 -1.430 40 0 endogenous,in-man BAABLO [NH3+][C@H](C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000095621422 384382621 /nfs/dbraw/zinc/38/26/21/384382621.db2.gz IMSOBGJSYSFTKG-NKWVEPMBSA-N 1 2 233.268 -1.430 40 0 endogenous,in-man BAABLO Cc1nnc2[nH]c(NC(N)=[NH2+])nn2c1=O ZINC000100128265 384617962 /nfs/dbraw/zinc/61/79/62/384617962.db2.gz ICFIRTSPDWARRX-UHFFFAOYSA-N 1 2 208.185 -1.574 40 0 BAABLO COC(=O)[C@H]([NH3+])CN1C(=O)CNC1=O ZINC000108349328 385035788 /nfs/dbraw/zinc/03/57/88/385035788.db2.gz YFRYULKXMZDREM-SCSAIBSYSA-N 1 2 201.182 -1.962 40 0 BAABLO COC(=O)[C@@H]([NH3+])CN1C(=O)CNC1=O ZINC000108349331 385035879 /nfs/dbraw/zinc/03/58/79/385035879.db2.gz YFRYULKXMZDREM-BYPYZUCNSA-N 1 2 201.182 -1.962 40 0 BAABLO COC(=O)[C@@H]([NH3+])[C@H](C)N1C(=O)CNC1=O ZINC000169726819 385419626 /nfs/dbraw/zinc/41/96/26/385419626.db2.gz QSWXQJMMKUUWSZ-NJGYIYPDSA-N 1 2 215.209 -1.573 40 0 BAABLO COC(=O)[C@@H]([NH3+])[C@@H](C)N1C(=O)CNC1=O ZINC000169726820 385419701 /nfs/dbraw/zinc/41/97/01/385419701.db2.gz QSWXQJMMKUUWSZ-XINAWCOVSA-N 1 2 215.209 -1.573 40 0 BAABLO COC(=O)[C@H]([NH3+])[C@H](C)N1C(=O)CNC1=O ZINC000169726821 385420047 /nfs/dbraw/zinc/42/00/47/385420047.db2.gz QSWXQJMMKUUWSZ-UJURSFKZSA-N 1 2 215.209 -1.573 40 0 BAABLO COC(=O)[C@H]([NH3+])[C@@H](C)N1C(=O)CNC1=O ZINC000169726822 173799478 /nfs/dbraw/zinc/79/94/78/173799478.db2.gz QSWXQJMMKUUWSZ-INEUFUBQSA-N 1 2 215.209 -1.573 40 0 BAABLO COC(=O)[C@@H]1C[C@H](N2C(=O)COC2=O)C[NH2+]1 ZINC000169726857 385419823 /nfs/dbraw/zinc/41/98/23/385419823.db2.gz XGPPSQSBDUMGLP-WDSKDSINSA-N 1 2 228.204 -1.131 40 0 BAABLO COC(=O)[C@H]1C[C@H](N2C(=O)COC2=O)C[NH2+]1 ZINC000169726858 385420204 /nfs/dbraw/zinc/42/02/04/385420204.db2.gz XGPPSQSBDUMGLP-NTSWFWBYSA-N 1 2 228.204 -1.131 40 0 BAABLO COC(=O)[C@@H]1C[C@@H](N2C(=O)COC2=O)C[NH2+]1 ZINC000169726859 385419667 /nfs/dbraw/zinc/41/96/67/385419667.db2.gz XGPPSQSBDUMGLP-RITPCOANSA-N 1 2 228.204 -1.131 40 0 BAABLO COC(=O)[C@H]1C[C@@H](N2C(=O)COC2=O)C[NH2+]1 ZINC000169726860 385420185 /nfs/dbraw/zinc/42/01/85/385420185.db2.gz XGPPSQSBDUMGLP-PHDIDXHHSA-N 1 2 228.204 -1.131 40 0 BAABLO COC(=O)[C@@H]1C[C@H](N2C(=O)CNC2=O)C[NH2+]1 ZINC000169726865 385419738 /nfs/dbraw/zinc/41/97/38/385419738.db2.gz HIUAMRCJNBNXGN-WDSKDSINSA-N 1 2 227.220 -1.558 40 0 BAABLO COC(=O)[C@H]1C[C@H](N2C(=O)CNC2=O)C[NH2+]1 ZINC000169726866 385420178 /nfs/dbraw/zinc/42/01/78/385420178.db2.gz HIUAMRCJNBNXGN-NTSWFWBYSA-N 1 2 227.220 -1.558 40 0 BAABLO COC(=O)[C@@H]1C[C@@H](N2C(=O)CNC2=O)C[NH2+]1 ZINC000169726867 385420241 /nfs/dbraw/zinc/42/02/41/385420241.db2.gz HIUAMRCJNBNXGN-RITPCOANSA-N 1 2 227.220 -1.558 40 0 BAABLO COC(=O)[C@H]1C[C@@H](N2C(=O)CNC2=O)C[NH2+]1 ZINC000169726868 385420231 /nfs/dbraw/zinc/42/02/31/385420231.db2.gz HIUAMRCJNBNXGN-PHDIDXHHSA-N 1 2 227.220 -1.558 40 0 BAABLO O=S1(=O)C[C@H](N2CC[NH2+][C@@H]2O)[C@H](O)C1 ZINC000217370851 398321334 /nfs/dbraw/zinc/32/13/34/398321334.db2.gz BDWXXDNDMOCNAM-XVMARJQXSA-N 1 2 222.266 -2.675 40 0 BAABLO O=S1(=O)C[C@H](O)[C@@H](N2CC[NH2+][C@@H]2O)C1 ZINC000217370920 398321309 /nfs/dbraw/zinc/32/13/09/398321309.db2.gz BDWXXDNDMOCNAM-ACZMJKKPSA-N 1 2 222.266 -2.675 40 0 BAABLO O=S1(=O)C[C@@H](O)[C@H](N2CC[NH2+][C@@H]2O)C1 ZINC000217370996 398321258 /nfs/dbraw/zinc/32/12/58/398321258.db2.gz BDWXXDNDMOCNAM-QYNIQEEDSA-N 1 2 222.266 -2.675 40 0 BAABLO O=S1(=O)C[C@H](O)[C@H](N2CC[NH2+][C@@H]2O)C1 ZINC000217371069 398321294 /nfs/dbraw/zinc/32/12/94/398321294.db2.gz BDWXXDNDMOCNAM-VQVTYTSYSA-N 1 2 222.266 -2.675 40 0 BAABLO C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C1NCCC[NH2+]1 ZINC000222499624 643635265 /nfs/dbraw/zinc/63/52/65/643635265.db2.gz UMZCSUKYSQPGPU-XAMCCFCMSA-N 1 2 220.269 -2.641 40 0 BAABLO CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C)C2)C1=O ZINC000225381194 188181887 /nfs/dbraw/zinc/18/18/87/188181887.db2.gz FAGUXHMCEQIADZ-SFYZADRCSA-N 1 2 239.275 -1.896 40 0 biogenic,in-vitro BAABLO C[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])[NH2+]2)CC1 ZINC000225765510 523881661 /nfs/dbraw/zinc/88/16/61/523881661.db2.gz NKCHVUUZOXYIRX-RKDXNWHRSA-N 1 2 241.291 -1.034 40 0 BAABLO C[NH+]1CCN(C(=O)[C@@H]2CC[C@H](C(=O)[O-])[NH2+]2)CC1 ZINC000225765577 523878639 /nfs/dbraw/zinc/87/86/39/523878639.db2.gz NKCHVUUZOXYIRX-DTWKUNHWSA-N 1 2 241.291 -1.034 40 0 BAABLO O=S1(=O)C[C@H](O)[C@H](N2CC[NH2+][C@H]2O)C1 ZINC000252514090 388653988 /nfs/dbraw/zinc/65/39/88/388653988.db2.gz BDWXXDNDMOCNAM-DSYKOEDSSA-N 1 2 222.266 -2.675 40 0 BAABLO O=S1(=O)C[C@H](O)[C@@H](N2CC[NH2+][C@H]2O)C1 ZINC000252514091 388653812 /nfs/dbraw/zinc/65/38/12/388653812.db2.gz BDWXXDNDMOCNAM-LYFYHCNISA-N 1 2 222.266 -2.675 40 0 BAABLO O=C(C1CC1)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495436 181862445 /nfs/dbraw/zinc/86/24/45/181862445.db2.gz DPUSWVJANWFRIG-BDAKNGLRSA-N 1 2 244.316 -1.006 40 0 BAABLO O=C(C1CC1)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495438 385679701 /nfs/dbraw/zinc/67/97/01/385679701.db2.gz DPUSWVJANWFRIG-IUCAKERBSA-N 1 2 244.316 -1.006 40 0 BAABLO O=C(C1CC1)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000253495439 385680184 /nfs/dbraw/zinc/68/01/84/385680184.db2.gz DPUSWVJANWFRIG-RKDXNWHRSA-N 1 2 244.316 -1.006 40 0 BAABLO COCC(=O)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000253495597 174042580 /nfs/dbraw/zinc/04/25/80/174042580.db2.gz JXJUPQCGWOYODI-HTQZYQBOSA-N 1 2 248.304 -1.770 40 0 BAABLO COCC(=O)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495599 174042998 /nfs/dbraw/zinc/04/29/98/174042998.db2.gz JXJUPQCGWOYODI-SFYZADRCSA-N 1 2 248.304 -1.770 40 0 BAABLO COCC(=O)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495600 174043571 /nfs/dbraw/zinc/04/35/71/174043571.db2.gz JXJUPQCGWOYODI-YUMQZZPRSA-N 1 2 248.304 -1.770 40 0 BAABLO CN(C)C(=O)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000253495932 172378123 /nfs/dbraw/zinc/37/81/23/172378123.db2.gz WQVSGFWIEGUVRB-HTQZYQBOSA-N 1 2 247.320 -1.261 40 0 BAABLO CN(C)C(=O)N1CC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495934 172377825 /nfs/dbraw/zinc/37/78/25/172377825.db2.gz WQVSGFWIEGUVRB-SFYZADRCSA-N 1 2 247.320 -1.261 40 0 BAABLO CN(C)C(=O)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000253495935 172377357 /nfs/dbraw/zinc/37/73/57/172377357.db2.gz WQVSGFWIEGUVRB-YUMQZZPRSA-N 1 2 247.320 -1.261 40 0 BAABLO CC(=O)N1CC[N@@H+](CC(N)=O)C[C@@H](C(N)=O)C1 ZINC000257230001 188020589 /nfs/dbraw/zinc/02/05/89/188020589.db2.gz GAHWTEJUVHRDCO-MRVPVSSYSA-N 1 2 242.279 -2.263 40 0 BAABLO CC(=O)N1CC[N@H+](CC(N)=O)C[C@@H](C(N)=O)C1 ZINC000257230001 188020587 /nfs/dbraw/zinc/02/05/87/188020587.db2.gz GAHWTEJUVHRDCO-MRVPVSSYSA-N 1 2 242.279 -2.263 40 0 BAABLO CC(=O)N1CC[N@@H+](CC(N)=O)C[C@H](C(N)=O)C1 ZINC000257230002 385756243 /nfs/dbraw/zinc/75/62/43/385756243.db2.gz GAHWTEJUVHRDCO-QMMMGPOBSA-N 1 2 242.279 -2.263 40 0 BAABLO CC(=O)N1CC[N@H+](CC(N)=O)C[C@H](C(N)=O)C1 ZINC000257230002 385756237 /nfs/dbraw/zinc/75/62/37/385756237.db2.gz GAHWTEJUVHRDCO-QMMMGPOBSA-N 1 2 242.279 -2.263 40 0 BAABLO NC(=O)C[N@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257257856 181232782 /nfs/dbraw/zinc/23/27/82/181232782.db2.gz KRJOSRIYWZUZLA-NKWVEPMBSA-N 1 2 213.237 -1.939 40 0 BAABLO NC(=O)C[N@@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257257856 181232781 /nfs/dbraw/zinc/23/27/81/181232781.db2.gz KRJOSRIYWZUZLA-NKWVEPMBSA-N 1 2 213.237 -1.939 40 0 BAABLO CNC(=O)C[N@H+]1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000257335149 173274900 /nfs/dbraw/zinc/27/49/00/173274900.db2.gz YIWNQADDNVBHEB-YUMQZZPRSA-N 1 2 227.264 -1.678 40 0 BAABLO CNC(=O)C[N@@H+]1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000257335149 173274899 /nfs/dbraw/zinc/27/48/99/173274899.db2.gz YIWNQADDNVBHEB-YUMQZZPRSA-N 1 2 227.264 -1.678 40 0 BAABLO CNC(=O)[C@H]1CN(C(=O)CCOC)CC[NH2+]1 ZINC000257335455 173308198 /nfs/dbraw/zinc/30/81/98/173308198.db2.gz YKFSFWBRSGQOAB-MRVPVSSYSA-N 1 2 229.280 -1.431 40 0 BAABLO CNC(=O)[C@@H]1CN(C(=O)CCOC)CC[NH2+]1 ZINC000257335456 173299586 /nfs/dbraw/zinc/29/95/86/173299586.db2.gz YKFSFWBRSGQOAB-QMMMGPOBSA-N 1 2 229.280 -1.431 40 0 BAABLO CN(C)C(=O)COCc1nnc2n1CC[NH2+]C2 ZINC000306143162 172372613 /nfs/dbraw/zinc/37/26/13/172372613.db2.gz XUWLHRZLYBDTPT-UHFFFAOYSA-N 1 2 239.279 -1.014 40 0 BAABLO NC(=O)Cn1cc(C(=[NH2+])NO)c(=O)[nH]c1=O ZINC000393845320 384261185 /nfs/dbraw/zinc/26/11/85/384261185.db2.gz ZWLNCYQEOXSXMV-UHFFFAOYSA-N 1 2 227.180 -2.262 40 0 BAABLO OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C1NCCC[NH2+]1 ZINC000408722758 384190815 /nfs/dbraw/zinc/19/08/15/384190815.db2.gz GCEMVBUKGXNXIJ-DKXJUACHSA-N 1 2 236.268 -3.669 40 0 BAABLO OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C1NCCC[NH2+]1 ZINC000408722761 384192306 /nfs/dbraw/zinc/19/23/06/384192306.db2.gz GCEMVBUKGXNXIJ-HSNKUXOKSA-N 1 2 236.268 -3.669 40 0 BAABLO OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1NCCC[NH2+]1 ZINC000408722763 384190854 /nfs/dbraw/zinc/19/08/54/384190854.db2.gz GCEMVBUKGXNXIJ-RULNZFCNSA-N 1 2 236.268 -3.669 40 0 BAABLO OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C1NCCC[NH2+]1 ZINC000408722764 384191823 /nfs/dbraw/zinc/19/18/23/384191823.db2.gz GCEMVBUKGXNXIJ-XAMCCFCMSA-N 1 2 236.268 -3.669 40 0 BAABLO C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C1NCCC[NH2+]1 ZINC000408723379 384196771 /nfs/dbraw/zinc/19/67/71/384196771.db2.gz UMZCSUKYSQPGPU-DKXJUACHSA-N 1 2 220.269 -2.641 40 0 BAABLO C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C1NCCC[NH2+]1 ZINC000408723380 384196486 /nfs/dbraw/zinc/19/64/86/384196486.db2.gz UMZCSUKYSQPGPU-HSNKUXOKSA-N 1 2 220.269 -2.641 40 0 BAABLO C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1NCCC[NH2+]1 ZINC000408723381 384195010 /nfs/dbraw/zinc/19/50/10/384195010.db2.gz UMZCSUKYSQPGPU-RULNZFCNSA-N 1 2 220.269 -2.641 40 0 BAABLO COC(=O)[C@H]1Nc2cccc(OC)c2C1=[NH2+] ZINC000409418815 385954996 /nfs/dbraw/zinc/95/49/96/385954996.db2.gz ARLLYDIZADSRFD-JTQLQIEISA-N 1 2 220.228 -1.063 40 0 BAABLO COC(=O)C1Nc2cccc(OC)c2C1=[NH2+] ZINC000409418815 385954995 /nfs/dbraw/zinc/95/49/95/385954995.db2.gz ARLLYDIZADSRFD-JTQLQIEISA-N 1 2 220.228 -1.063 40 0 BAABLO COC(=O)[C@@H]1Nc2cccc(OC)c2C1=[NH2+] ZINC000409418816 385954895 /nfs/dbraw/zinc/95/48/95/385954895.db2.gz ARLLYDIZADSRFD-SNVBAGLBSA-N 1 2 220.228 -1.063 40 0 BAABLO COC(=O)C1Nc2cccc(OC)c2C1=[NH2+] ZINC000409418816 385954887 /nfs/dbraw/zinc/95/48/87/385954887.db2.gz ARLLYDIZADSRFD-SNVBAGLBSA-N 1 2 220.228 -1.063 40 0 BAABLO [NH2+]=C(NO)c1cn(CCO)c(=O)[nH]c1=O ZINC000409437632 398196505 /nfs/dbraw/zinc/19/65/05/398196505.db2.gz AMBLMODDOGZAKP-UHFFFAOYSA-N 1 2 214.181 -1.755 40 0 BAABLO COC(=O)[C@@H]1C[C@H](N2C(=O)COCC2=O)C[NH2+]1 ZINC000409442446 343858340 /nfs/dbraw/zinc/85/83/40/343858340.db2.gz VDMRSTYTBXQRPE-BQBZGAKWSA-N 1 2 242.231 -1.725 40 0 BAABLO COC(=O)[C@H]1C[C@H](N2C(=O)COCC2=O)C[NH2+]1 ZINC000409442447 343858403 /nfs/dbraw/zinc/85/84/03/343858403.db2.gz VDMRSTYTBXQRPE-NKWVEPMBSA-N 1 2 242.231 -1.725 40 0 BAABLO COC(=O)[C@H]1C[C@@H](N2C(=O)COCC2=O)C[NH2+]1 ZINC000409442448 343858655 /nfs/dbraw/zinc/85/86/55/343858655.db2.gz VDMRSTYTBXQRPE-RNFRBKRXSA-N 1 2 242.231 -1.725 40 0 BAABLO COC(=O)[C@@H]1C[C@@H](N2C(=O)COCC2=O)C[NH2+]1 ZINC000409442449 343858355 /nfs/dbraw/zinc/85/83/55/343858355.db2.gz VDMRSTYTBXQRPE-RQJHMYQMSA-N 1 2 242.231 -1.725 40 0 BAABLO CC(=O)N[C@H]1CO[C@@H](C[NH+]2CCOCC2)[C@@H]1O ZINC000514288583 384404679 /nfs/dbraw/zinc/40/46/79/384404679.db2.gz ILNFLQBONHRWAW-GARJFASQSA-N 1 2 244.291 -1.417 40 0 biogenic,in-vitro BAABLO