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]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](O)[C@H]1O ZINC000000001332 176485474 /nfs/dbraw/zinc/48/54/74/176485474.db2.gz ZWAOHEXOSAUJHY-PFMSLJQWSA-N -1 3 246.194 -1.685 50 0 biogenic,in-vitro BAAAHM O=c1[n-]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1F ZINC000000001457 342669485 /nfs/dbraw/zinc/66/94/85/342669485.db2.gz ODKNJVUHOIMIIZ-VQVTYTSYSA-N -1 3 246.194 -1.684 50 0 investigational BAAAHM Cn1c(=O)cc([O-])c2c(=O)n(C)c(=O)n(C)c21 ZINC000000161548 342678362 /nfs/dbraw/zinc/67/83/62/342678362.db2.gz ZTEWURHNRLGQKN-UHFFFAOYSA-N -1 3 237.215 -1.359 50 0 BAAAHM O=c1[n-]c(=O)c(N(CCO)CCO)c[nH]1 ZINC000000231552 346403071 /nfs/dbraw/zinc/40/30/71/346403071.db2.gz XMRSNGNINZMZSS-UHFFFAOYSA-N -1 3 215.209 -2.146 50 0 BAAAHM Cc1[nH]c(=O)[n-]c(=O)c1N(CCO)CCO ZINC000000315925 359620930 /nfs/dbraw/zinc/62/09/30/359620930.db2.gz JMMMNFUMYXAAFY-UHFFFAOYSA-N -1 3 229.236 -1.837 50 0 BAAAHM CNC(=O)NC(=O)c1cn(C)c(=O)[n-]c1=O ZINC000000334796 173288659 /nfs/dbraw/zinc/28/86/59/173288659.db2.gz PESRCMMSRPHGFP-UHFFFAOYSA-N -1 3 226.192 -1.857 50 0 BAAAHM COC(=O)[N-]C(=O)c1cn(C)c(=O)[nH]c1=O ZINC000000481101 346417313 /nfs/dbraw/zinc/41/73/13/346417313.db2.gz QUIOEEJYIDFLIS-UHFFFAOYSA-N -1 3 227.176 -1.430 50 0 BAAAHM COC([O-])=NC(=O)c1cn(C)c(=O)[nH]c1=O ZINC000000481101 346417310 /nfs/dbraw/zinc/41/73/10/346417310.db2.gz QUIOEEJYIDFLIS-UHFFFAOYSA-N -1 3 227.176 -1.430 50 0 BAAAHM O=C(NC1=NCCS1)c1cc(=O)[n-]c(=O)[nH]1 ZINC000000968614 350962671 /nfs/dbraw/zinc/96/26/71/350962671.db2.gz QZKMAGMLFMWQKT-UHFFFAOYSA-N -1 3 240.244 -1.104 50 0 BAAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N1CCOCC1 ZINC000001298528 342699055 /nfs/dbraw/zinc/69/90/55/342699055.db2.gz MOEWNZSTUMZZHS-LURJTMIESA-N -1 3 227.220 -1.557 50 0 BAAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N1CCOCC1 ZINC000001298530 342699179 /nfs/dbraw/zinc/69/91/79/342699179.db2.gz MOEWNZSTUMZZHS-ZCFIWIBFSA-N -1 3 227.220 -1.557 50 0 BAAAHM C[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O ZINC000001319177 383892870 /nfs/dbraw/zinc/89/28/70/383892870.db2.gz ZWAOHEXOSAUJHY-ZIYNGMLESA-N -1 3 246.194 -1.685 50 0 world BAAAHM CCOC(=O)[N-]C(=O)c1cn(N)c(=O)[nH]c1=O ZINC000001397125 170241250 /nfs/dbraw/zinc/24/12/50/170241250.db2.gz BKKULYORVCUDTO-UHFFFAOYSA-N -1 3 242.191 -1.863 50 0 BAAAHM CCOC([O-])=NC(=O)c1cn(N)c(=O)[nH]c1=O ZINC000001397125 170241249 /nfs/dbraw/zinc/24/12/49/170241249.db2.gz BKKULYORVCUDTO-UHFFFAOYSA-N -1 3 242.191 -1.863 50 0 BAAAHM O=c1[n-]c(=O)n(CCO)c2nsnc21 ZINC000001470790 355836990 /nfs/dbraw/zinc/83/69/90/355836990.db2.gz XSCVJZLVVCVQDH-UHFFFAOYSA-N -1 3 214.206 -1.466 50 0 BAAAHM O=S(=O)([O-])CCNC(CO)(CO)CO ZINC000001530141 342702528 /nfs/dbraw/zinc/70/25/28/342702528.db2.gz JOCBASBOOFNAJA-UHFFFAOYSA-N -1 3 229.254 -2.821 50 0 in-vivo BAAAHM CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000001541834 342702408 /nfs/dbraw/zinc/70/24/08/342702408.db2.gz XGDCYUQSFDQISZ-BQBZGAKWSA-N -1 3 218.253 -1.079 50 0 endogenous,in-man BAAAHM Nc1ncnc2c1ncn2C[C@@H](N)C(=O)[O-] ZINC000001555631 387508921 /nfs/dbraw/zinc/50/89/21/387508921.db2.gz ZNLYVNWXRJEZDN-SCSAIBSYSA-N -1 3 222.208 -1.180 50 0 BAAAHM C[C@@H](N)C(=O)NCC(=O)NCC(=O)[O-] ZINC000001575501 342703730 /nfs/dbraw/zinc/70/37/30/342703730.db2.gz VGPWRRFOPXVGOH-SCSAIBSYSA-N -1 3 203.198 -2.349 50 0 in-vitro BAAAHM CC(C)C[C@@H](N)C(=O)NCC(=O)NCC(=O)[O-] ZINC000001575521 342703720 /nfs/dbraw/zinc/70/37/20/342703720.db2.gz VWHGTYCRDRBSFI-SSDOTTSWSA-N -1 3 245.279 -1.323 50 0 BAAAHM C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000001575553 342703806 /nfs/dbraw/zinc/70/38/06/342703806.db2.gz CCUAQNUWXLYFRA-IMJSIDKUSA-N -1 3 203.198 -2.222 50 0 endogenous,in-man BAAAHM C[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000001575554 342703681 /nfs/dbraw/zinc/70/36/81/342703681.db2.gz CCUAQNUWXLYFRA-DMTCNVIQSA-N -1 3 203.198 -2.222 50 0 endogenous,in-man BAAAHM C[C@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000001575555 342703774 /nfs/dbraw/zinc/70/37/74/342703774.db2.gz CCUAQNUWXLYFRA-IUYQGCFVSA-N -1 3 203.198 -2.222 50 0 endogenous,in-man BAAAHM C[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000001575556 342703658 /nfs/dbraw/zinc/70/36/58/342703658.db2.gz CCUAQNUWXLYFRA-QWWZWVQMSA-N -1 3 203.198 -2.222 50 0 endogenous,in-man BAAAHM CC[C@@H](N)C(=O)NCC(=O)NCC(=O)[O-] ZINC000001576275 387240550 /nfs/dbraw/zinc/24/05/50/387240550.db2.gz BCUXQQNDDSPNRK-RXMQYKEDSA-N -1 3 217.225 -1.959 50 0 BAAAHM CC(C)[C@H](N)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000001578621 188274083 /nfs/dbraw/zinc/27/40/83/188274083.db2.gz STTYIMSDIYISRG-WDSKDSINSA-N -1 3 204.226 -1.469 50 0 endogenous,in-man BAAAHM CC(C)[C@@H](N)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000001578622 383907270 /nfs/dbraw/zinc/90/72/70/383907270.db2.gz STTYIMSDIYISRG-NTSWFWBYSA-N -1 3 204.226 -1.469 50 0 endogenous,in-man BAAAHM CC(C)[C@H](N)C(=O)N[C@H](CO)C(=O)[O-] ZINC000001578623 383907503 /nfs/dbraw/zinc/90/75/03/383907503.db2.gz STTYIMSDIYISRG-RITPCOANSA-N -1 3 204.226 -1.469 50 0 endogenous,in-man BAAAHM CC(C)[C@@H](N)C(=O)N[C@H](CO)C(=O)[O-] ZINC000001578624 383907542 /nfs/dbraw/zinc/90/75/42/383907542.db2.gz STTYIMSDIYISRG-PHDIDXHHSA-N -1 3 204.226 -1.469 50 0 endogenous,in-man BAAAHM N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000001589437 342704477 /nfs/dbraw/zinc/70/44/77/342704477.db2.gz KRBMQYPTDYSENE-BQBZGAKWSA-N -1 3 242.235 -2.159 50 0 endogenous,in-man BAAAHM N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000001589437 342704476 /nfs/dbraw/zinc/70/44/76/342704476.db2.gz KRBMQYPTDYSENE-BQBZGAKWSA-N -1 3 242.235 -2.159 50 0 endogenous,in-man BAAAHM O=S(=O)([O-])C[C@@H](O)CN(CCO)CCO ZINC000001590503 342704642 /nfs/dbraw/zinc/70/46/42/342704642.db2.gz XCBLFURAFHFFJF-ZETCQYMHSA-N -1 3 243.281 -2.478 50 0 in-vitro BAAAHM O=S(=O)([O-])CCCNC(CO)(CO)CO ZINC000001611594 342705619 /nfs/dbraw/zinc/70/56/19/342705619.db2.gz YNLCVAQJIKOXER-UHFFFAOYSA-N -1 3 243.281 -2.430 50 0 in-vitro BAAAHM C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-] ZINC000001637985 342706535 /nfs/dbraw/zinc/70/65/35/342706535.db2.gz BYXHQQCXAJARLQ-HSUXUTPPSA-N -1 3 231.252 -1.572 50 0 BAAAHM CC(C)[C@@H](N)C(=O)NCC(=O)NCC(=O)[O-] ZINC000001644619 383915203 /nfs/dbraw/zinc/91/52/03/383915203.db2.gz PIFJAFRUVWZRKR-MRVPVSSYSA-N -1 3 231.252 -1.713 50 0 BAAAHM C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-] ZINC000001669440 342707866 /nfs/dbraw/zinc/70/78/66/342707866.db2.gz VGPWRRFOPXVGOH-BYPYZUCNSA-N -1 3 203.198 -2.349 50 0 BAAAHM CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)[O-] ZINC000001708209 187245368 /nfs/dbraw/zinc/24/53/68/187245368.db2.gz VWHGTYCRDRBSFI-ZETCQYMHSA-N -1 3 245.279 -1.323 50 0 in-vitro BAAAHM NC(=O)NC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000001738553 181255718 /nfs/dbraw/zinc/25/57/18/181255718.db2.gz RSXYWAQLJRDHHM-REOHCLBHSA-N -1 3 200.154 -2.221 50 0 BAAAHM NS(=O)(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000001758412 342712219 /nfs/dbraw/zinc/71/22/19/342712219.db2.gz OXVMIFJNZNPIOJ-GSVOUGTGSA-N -1 3 207.211 -2.127 50 0 BAAAHM O=c1[n-]c(=O)n(COCCO)cc1F ZINC000001842506 358965169 /nfs/dbraw/zinc/96/51/69/358965169.db2.gz NIXARNBYNBFWPR-UHFFFAOYSA-N -1 3 204.157 -1.358 50 0 BAAAHM NS(=O)(=O)CC[C@@H]1NC(=O)[N-]C1=O ZINC000002042138 342715097 /nfs/dbraw/zinc/71/50/97/342715097.db2.gz OXVMIFJNZNPIOJ-VKHMYHEASA-N -1 3 207.211 -2.127 50 0 BAAAHM Nc1ncnc2c1ncn2C[C@H](N)C(=O)[O-] ZINC000002083239 387526029 /nfs/dbraw/zinc/52/60/29/387526029.db2.gz ZNLYVNWXRJEZDN-BYPYZUCNSA-N -1 3 222.208 -1.180 50 0 BAAAHM CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)[O-] ZINC000002164056 383954731 /nfs/dbraw/zinc/95/47/31/383954731.db2.gz PIFJAFRUVWZRKR-QMMMGPOBSA-N -1 3 231.252 -1.713 50 0 BAAAHM CNCC(=O)NCC(=O)NCC(=O)[O-] ZINC000002168275 173327602 /nfs/dbraw/zinc/32/76/02/173327602.db2.gz QWOFXURFHXRJBJ-UHFFFAOYSA-N -1 3 203.198 -2.477 50 0 BAAAHM O=c1cc(CN2CCOCC2)[nH]c(=O)[n-]1 ZINC000002171295 346497410 /nfs/dbraw/zinc/49/74/10/346497410.db2.gz IIEYPCHHNPGGIB-UHFFFAOYSA-N -1 3 211.221 -1.105 50 0 BAAAHM O=C([O-])CN[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000002216763 383956218 /nfs/dbraw/zinc/95/62/18/383956218.db2.gz STVZCHIOQLIKAY-WHFBIAKZSA-N -1 3 209.223 -2.182 50 0 BAAAHM O=C([O-])CN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000002216764 182467561 /nfs/dbraw/zinc/46/75/61/182467561.db2.gz STVZCHIOQLIKAY-CRCLSJGQSA-N -1 3 209.223 -2.182 50 0 BAAAHM O=C([O-])[C@@H](CO)N[C@H]1CCS(=O)(=O)C1 ZINC000002262056 346117653 /nfs/dbraw/zinc/11/76/53/346117653.db2.gz KGUCYQIJUNRGFV-NTSWFWBYSA-N -1 3 223.250 -1.791 50 0 BAAAHM O=C([O-])[C@@H](CO)N[C@@H]1CCS(=O)(=O)C1 ZINC000002262057 368141869 /nfs/dbraw/zinc/14/18/69/368141869.db2.gz KGUCYQIJUNRGFV-PHDIDXHHSA-N -1 3 223.250 -1.791 50 0 BAAAHM CC[C@H](N[C@@H]1CS(=O)(=O)C[C@H]1O)C(=O)[O-] ZINC000002314938 357336564 /nfs/dbraw/zinc/33/65/64/357336564.db2.gz BSZFUFJEQWHURV-RRKCRQDMSA-N -1 3 237.277 -1.403 50 0 BAAAHM N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-] ZINC000002384936 342719457 /nfs/dbraw/zinc/71/94/57/342719457.db2.gz LYCVKHSJGDMDLM-LURJTMIESA-N -1 3 212.209 -1.520 50 0 endogenous,in-man BAAAHM N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000002384936 342719455 /nfs/dbraw/zinc/71/94/55/342719455.db2.gz LYCVKHSJGDMDLM-LURJTMIESA-N -1 3 212.209 -1.520 50 0 endogenous,in-man BAAAHM C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000002504612 383965939 /nfs/dbraw/zinc/96/59/39/383965939.db2.gz HJCMDXDYPOUFDY-WHFBIAKZSA-N -1 3 217.225 -1.832 50 0 endogenous,investigational BAAAHM CC[C@@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000002505891 371562100 /nfs/dbraw/zinc/56/21/00/371562100.db2.gz BSZFUFJEQWHURV-QYNIQEEDSA-N -1 3 237.277 -1.403 50 0 BAAAHM CC(C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000002516284 187756321 /nfs/dbraw/zinc/75/63/21/187756321.db2.gz GVRKWABULJAONN-VQVTYTSYSA-N -1 3 218.253 -1.080 50 0 endogenous,in-man BAAAHM C[C@@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)[O-] ZINC000002539572 342723509 /nfs/dbraw/zinc/72/35/09/342723509.db2.gz BYXHQQCXAJARLQ-JKUQZMGJSA-N -1 3 231.252 -1.572 50 0 BAAAHM C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[n-]c(=O)c2N1 ZINC000002539827 177014013 /nfs/dbraw/zinc/01/40/13/177014013.db2.gz FNKQXYHWGSIFBK-FKZODXBYSA-N -1 3 241.251 -1.700 50 0 endogenous,fda BAAAHM C[C@@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000002545128 383973056 /nfs/dbraw/zinc/97/30/56/383973056.db2.gz BYXHQQCXAJARLQ-SRQIZXRXSA-N -1 3 231.252 -1.572 50 0 BAAAHM NCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000002555108 181353270 /nfs/dbraw/zinc/35/32/70/181353270.db2.gz PNMUAGGSDZXTHX-BYPYZUCNSA-N -1 3 203.198 -2.220 50 0 endogenous,in-man BAAAHM CC(C)C[C@H](N)C(=O)N[C@H](CO)C(=O)[O-] ZINC000002561063 346219882 /nfs/dbraw/zinc/21/98/82/346219882.db2.gz XGDCYUQSFDQISZ-NKWVEPMBSA-N -1 3 218.253 -1.079 50 0 endogenous,in-man BAAAHM C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)[O-] ZINC000002572099 342725000 /nfs/dbraw/zinc/72/50/00/342725000.db2.gz BYXHQQCXAJARLQ-HCWXCVPCSA-N -1 3 231.252 -1.572 50 0 BAAAHM CC[C@H](C)[C@H](N)C(=O)NCC(=O)NCC(=O)[O-] ZINC000002575476 171394617 /nfs/dbraw/zinc/39/46/17/171394617.db2.gz CDGLBYSAZFIIJO-RCOVLWMOSA-N -1 3 245.279 -1.323 50 0 BAAAHM C[C@@H]1NC(=O)[C@]([O-])(C(F)(F)F)NC1=O ZINC000002601203 538111592 /nfs/dbraw/zinc/11/15/92/538111592.db2.gz JSPCZQOFNGFBKI-VHUNDSFISA-N -1 3 212.127 -1.128 50 0 BAAAHM C[C@H]1NC(=O)[C@]([O-])(C(F)(F)F)NC1=O ZINC000002601204 537912275 /nfs/dbraw/zinc/91/22/75/537912275.db2.gz JSPCZQOFNGFBKI-MVHIGOERSA-N -1 3 212.127 -1.128 50 0 BAAAHM C[C@@H]1NC(=O)[C@@]([O-])(C(F)(F)F)NC1=O ZINC000002601205 537912335 /nfs/dbraw/zinc/91/23/35/537912335.db2.gz JSPCZQOFNGFBKI-JLAZNSOCSA-N -1 3 212.127 -1.128 50 0 BAAAHM C[C@H]1NC(=O)[C@@]([O-])(C(F)(F)F)NC1=O ZINC000002601206 537912177 /nfs/dbraw/zinc/91/21/77/537912177.db2.gz JSPCZQOFNGFBKI-DUZGATOHSA-N -1 3 212.127 -1.128 50 0 BAAAHM O=C([O-])CCN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000003035136 383995710 /nfs/dbraw/zinc/99/57/10/383995710.db2.gz NXYDPTKVWOEPPC-PHDIDXHHSA-N -1 3 223.250 -1.791 50 0 BAAAHM O=C([O-])CCN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000003035138 383996401 /nfs/dbraw/zinc/99/64/01/383996401.db2.gz NXYDPTKVWOEPPC-NTSWFWBYSA-N -1 3 223.250 -1.791 50 0 BAAAHM CC(=O)c1cn(N2CCOCC2)c(=O)[n-]c1=O ZINC000003116893 388364958 /nfs/dbraw/zinc/36/49/58/388364958.db2.gz ORSNLPRQHODUKO-UHFFFAOYSA-N -1 3 239.231 -1.293 50 0 BAAAHM CO[C@@H]1CS(=O)(=O)C[C@H]1NCC(=O)[O-] ZINC000003123996 342730578 /nfs/dbraw/zinc/73/05/78/342730578.db2.gz YAJFFFKVZOWLMX-PHDIDXHHSA-N -1 3 223.250 -1.527 50 0 BAAAHM CO[C@@H]1CS(=O)(=O)C[C@@H]1NCC(=O)[O-] ZINC000003123997 342730647 /nfs/dbraw/zinc/73/06/47/342730647.db2.gz YAJFFFKVZOWLMX-NTSWFWBYSA-N -1 3 223.250 -1.527 50 0 BAAAHM O=C([O-])CN[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000003163158 384000171 /nfs/dbraw/zinc/00/01/71/384000171.db2.gz STVZCHIOQLIKAY-UHNVWZDZSA-N -1 3 209.223 -2.182 50 0 BAAAHM Cc1[nH]c(=O)[n-]c(=O)c1NS(C)(=O)=O ZINC000003667987 342736413 /nfs/dbraw/zinc/73/64/13/342736413.db2.gz SRLHTUPQSXMMQW-UHFFFAOYSA-N -1 3 219.222 -1.257 50 0 BAAAHM O=c1ncc(F)c(N(CCO)CCO)[n-]1 ZINC000003683855 183010567 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342748779 /nfs/dbraw/zinc/74/87/79/342748779.db2.gz KRBMQYPTDYSENE-RQJHMYQMSA-N -1 3 242.235 -2.159 50 0 endogenous,in-man BAAAHM N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000004533526 342748793 /nfs/dbraw/zinc/74/87/93/342748793.db2.gz KRBMQYPTDYSENE-NKWVEPMBSA-N -1 3 242.235 -2.159 50 0 endogenous,in-man BAAAHM N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000004533526 342748792 /nfs/dbraw/zinc/74/87/92/342748792.db2.gz KRBMQYPTDYSENE-NKWVEPMBSA-N -1 3 242.235 -2.159 50 0 endogenous,in-man BAAAHM N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000004533527 342748929 /nfs/dbraw/zinc/74/89/29/342748929.db2.gz KRBMQYPTDYSENE-RNFRBKRXSA-N -1 3 242.235 -2.159 50 0 endogenous,in-man BAAAHM N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CO)C(=O)[O-] ZINC000004533527 342748927 /nfs/dbraw/zinc/74/89/27/342748927.db2.gz KRBMQYPTDYSENE-RNFRBKRXSA-N -1 3 242.235 -2.159 50 0 endogenous,in-man BAAAHM C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000004533743 342748812 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CN(C)CCNC(=O)COCC(=O)[O-] ZINC000004784784 384081325 /nfs/dbraw/zinc/08/13/25/384081325.db2.gz GFIBZNSBILUPDX-UHFFFAOYSA-N -1 3 204.226 -1.235 50 0 BAAAHM O=C([O-])[C@H](CO)N[C@@H]1CCS(=O)(=O)C1 ZINC000004792689 344249767 /nfs/dbraw/zinc/24/97/67/344249767.db2.gz KGUCYQIJUNRGFV-RITPCOANSA-N -1 3 223.250 -1.791 50 0 BAAAHM O=C([O-])[C@H](CO)N[C@H]1CCS(=O)(=O)C1 ZINC000004792693 344249539 /nfs/dbraw/zinc/24/95/39/344249539.db2.gz KGUCYQIJUNRGFV-WDSKDSINSA-N -1 3 223.250 -1.791 50 0 BAAAHM CC[C@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000004793234 353734268 /nfs/dbraw/zinc/73/42/68/353734268.db2.gz BSZFUFJEQWHURV-XVMARJQXSA-N -1 3 237.277 -1.403 50 0 BAAAHM CC[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000004793240 353733674 /nfs/dbraw/zinc/73/36/74/353733674.db2.gz BSZFUFJEQWHURV-ACZMJKKPSA-N -1 3 237.277 -1.403 50 0 BAAAHM CC[C@@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-] ZINC000004793244 344249108 /nfs/dbraw/zinc/24/91/08/344249108.db2.gz BSZFUFJEQWHURV-VQVTYTSYSA-N -1 3 237.277 -1.403 50 0 BAAAHM COC(=O)C[N-]S(=O)(=O)Nc1ncccn1 ZINC000004955570 343273321 /nfs/dbraw/zinc/27/33/21/343273321.db2.gz HSXSSORGGQMHJA-UHFFFAOYSA-N -1 3 246.248 -1.104 50 0 BAAAHM O=C(CNc1n[n-]c(=S)[nH]c1=O)NCCO ZINC000005009568 385454948 /nfs/dbraw/zinc/45/49/48/385454948.db2.gz BSMTUACINZCMRS-UHFFFAOYSA-N -1 3 245.264 -1.652 50 0 BAAAHM CC(C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000005274097 384108220 /nfs/dbraw/zinc/10/82/20/384108220.db2.gz GVRKWABULJAONN-DSYKOEDSSA-N -1 3 218.253 -1.080 50 0 endogenous,in-man BAAAHM NC(=O)NC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000005328959 181255619 /nfs/dbraw/zinc/25/56/19/181255619.db2.gz RSXYWAQLJRDHHM-UWTATZPHSA-N -1 3 200.154 -2.221 50 0 BAAAHM CC(C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000005919450 574412603 /nfs/dbraw/zinc/41/26/03/574412603.db2.gz GVRKWABULJAONN-ACZMJKKPSA-N -1 3 218.253 -1.080 50 0 endogenous,in-vitro BAAAHM Cn1nnnc1SCc1cc(=O)[n-]c(=O)[nH]1 ZINC000005943366 385051638 /nfs/dbraw/zinc/05/16/38/385051638.db2.gz NBEPULGXXDAYMW-UHFFFAOYSA-N -1 3 240.248 -1.121 50 0 BAAAHM Nc1ncc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[n-]1 ZINC000008098573 342795999 /nfs/dbraw/zinc/79/59/99/342795999.db2.gz MPDKOGQMQLSNOF-GBNDHIKLSA-N -1 3 243.219 -2.494 50 0 BAAAHM Nn1c(CC2N=NC(=S)N2N)n[n-]c1=S ZINC000008382902 372614370 /nfs/dbraw/zinc/61/43/70/372614370.db2.gz XCNDSQCYMPUZIM-UHFFFAOYSA-N -1 3 244.309 -1.535 50 0 BAAAHM Cn1c(=O)c2ncc(=O)[n-]c2n(C)c1=O ZINC000008672839 358432621 /nfs/dbraw/zinc/43/26/21/358432621.db2.gz ULZUYZWOTHCFEA-UHFFFAOYSA-N -1 3 208.177 -1.680 50 0 BAAAHM C[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](O)[C@@H]1O ZINC000009212369 386654989 /nfs/dbraw/zinc/65/49/89/386654989.db2.gz ZWAOHEXOSAUJHY-LCAOHGEVSA-N -1 3 246.194 -1.685 50 0 biogenic,in-vitro BAAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)C(=O)NC1CC1 ZINC000012322351 182346916 /nfs/dbraw/zinc/34/69/16/182346916.db2.gz SUFRFCSFHPRTLU-UHFFFAOYSA-N -1 3 238.203 -1.720 50 0 BAAAHM NC(=O)CNc1n[n-]c(=S)[nH]c1=O ZINC000013545782 181238483 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