smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCO[N-]C(=O)CCc1nn[n-]n1 868763369 583338902 /nfs/dbraw/zinc/33/89/02/583338902.db2.gz JKVPXXSFEKOLRH-UHFFFAOYSA-N -2 3 197.198 -0.634 10 30 ABEEHL C=CCO[N-]C(=O)CCc1nnn[n-]1 868763369 583338905 /nfs/dbraw/zinc/33/89/05/583338905.db2.gz JKVPXXSFEKOLRH-UHFFFAOYSA-N -2 3 197.198 -0.634 10 30 ABEEHL O=C([O-])CNN=Cc1ccc([O-])cn1 382404276 697924069 /nfs/dbraw/zinc/92/40/69/697924069.db2.gz RIYGRQLOTIAHMZ-UHFFFAOYSA-N -2 3 195.178 -0.205 10 30 ABEEHL C[C@H]1C(=O)N([O-])[C@H](C)C(=O)N1[O-] 45814336 343272341 /nfs/dbraw/zinc/27/23/41/343272341.db2.gz KFDITQPHDNTUMW-ZXZARUISSA-N -2 3 174.156 -0.787 10 30 ABEEHL C=CCC1C(=O)[N-]C(=S)N=C1[O-] 247619 166165810 /nfs/dbraw/zinc/16/58/10/166165810.db2.gz KHFMMPKYJXUENP-UHFFFAOYSA-N -2 3 184.220 -0.290 10 30 ABEEHL C=CCNCP(=O)([O-])[O-] 5382786 166187810 /nfs/dbraw/zinc/18/78/10/166187810.db2.gz XDXGBTMJANCTGO-UHFFFAOYSA-N -2 3 151.102 -0.103 10 30 ABEEHL CC(=O)N([O-])CCC(=O)[O-] 58568929 166255715 /nfs/dbraw/zinc/25/57/15/166255715.db2.gz LHKANXXRMMZCKB-UHFFFAOYSA-N -2 3 147.130 -0.301 10 30 ABEEHL CC(=O)N[C@](C)([S-])C(=O)[O-] 5497008 166283520 /nfs/dbraw/zinc/28/35/20/166283520.db2.gz AFPGRLRUFIIXIF-RXMQYKEDSA-N -2 3 163.198 -0.147 10 30 ABEEHL C[C@@H](N[C@@H](CS)C(=O)[O-])C(=O)[O-] 13515966 168384345 /nfs/dbraw/zinc/38/43/45/168384345.db2.gz KNNXVLVGGVMKOY-DMTCNVIQSA-N -2 3 193.224 -0.568 10 30 ABEEHL C[C@@H](N[C@H](CS)C(=O)[O-])C(=O)[O-] 167920330 168385338 /nfs/dbraw/zinc/38/53/38/168385338.db2.gz KNNXVLVGGVMKOY-QWWZWVQMSA-N -2 3 193.224 -0.568 10 30 ABEEHL N#CCCc1c([O-])nc(N)[n-]c1=O 17325707 169094685 /nfs/dbraw/zinc/09/46/85/169094685.db2.gz CIMJGWIFKONMOQ-UHFFFAOYSA-N -2 3 180.167 -0.486 10 30 ABEEHL N#Cc1c[n-]c(=O)cc1[O-] 33961385 169115507 /nfs/dbraw/zinc/11/55/07/169115507.db2.gz YQAJUEYKLZAWPQ-UHFFFAOYSA-N -2 3 136.110 -0.048 10 30 ABEEHL N/C(CCP(=O)([O-])[O-])=N\O 28525286 169133661 /nfs/dbraw/zinc/13/36/61/169133661.db2.gz VBEDCDKQNZGBLL-UHFFFAOYSA-N -2 3 168.089 -0.699 10 30 ABEEHL O=C(CCCP(=O)([O-])[O-])NO 28477736 169318139 /nfs/dbraw/zinc/31/81/39/169318139.db2.gz AKXSFRVADDCWTF-UHFFFAOYSA-N -2 3 183.100 -0.550 10 30 in-vivo ABEEHL O=C([O-])CC[C@@H](C(=O)[O-])C(=O)N[O-] 13533403 169338219 /nfs/dbraw/zinc/33/82/19/169338219.db2.gz FSDICXJFWIWOEV-GSVOUGTGSA-N -3 3 191.139 -0.943 10 30 in-vivo ABEEHL O=C([O-])CCC(C(=O)[O-])[N+](=O)[O-] 38652505 169338454 /nfs/dbraw/zinc/33/84/54/169338454.db2.gz KFXNMUNBDLPRBF-VKHMYHEASA-N -2 3 177.112 -0.419 10 30 ABEEHL O=C([O-])CC[C@H](C(=O)[O-])C(=O)N[O-] 13533407 169338909 /nfs/dbraw/zinc/33/89/09/169338909.db2.gz FSDICXJFWIWOEV-VKHMYHEASA-N -3 3 191.139 -0.943 10 30 in-vivo ABEEHL O=C([O-])CCC(C(=O)[O-])[N+](=O)[O-] 38652508 169339151 /nfs/dbraw/zinc/33/91/51/169339151.db2.gz KFXNMUNBDLPRBF-GSVOUGTGSA-N -2 3 177.112 -0.419 10 30 ABEEHL O=C([O-])CN1C(=O)CS[C@H]1[S-] 104850982 169339754 /nfs/dbraw/zinc/33/97/54/169339754.db2.gz BJSHILSKPHIUEB-RXMQYKEDSA-N -2 3 193.249 -0.140 10 30 ABEEHL O=C([O-])CN1C(=O)CS[C@@H]1[S-] 104850986 169339954 /nfs/dbraw/zinc/33/99/54/169339954.db2.gz BJSHILSKPHIUEB-YFKPBYRVSA-N -2 3 193.249 -0.140 10 30 ABEEHL O=C([O-])CN[C@@H](CS)C(=O)[O-] 5178919 169341457 /nfs/dbraw/zinc/34/14/57/169341457.db2.gz VUCDIRJQEQYQRN-VKHMYHEASA-N -2 3 179.197 -0.956 10 30 ABEEHL O=CCP(=O)([O-])[O-] 3869700 169397631 /nfs/dbraw/zinc/39/76/31/169397631.db2.gz YEMKIGUKNDOZEG-UHFFFAOYSA-N -2 3 124.032 -0.637 10 30 in-vivo ABEEHL O=C([O-])/C(=N\[O-])c1c[nH]cn1 22130311 171041672 /nfs/dbraw/zinc/04/16/72/171041672.db2.gz RIXWYIYYTGHFEM-YWEYNIOJSA-N -2 3 155.113 -0.327 10 30 ABEEHL O=C([O-])C1(C(=O)N[O-])CC1 39064430 171072332 /nfs/dbraw/zinc/07/23/32/171072332.db2.gz JAIJYHNQWGOISK-UHFFFAOYSA-N -2 3 145.114 -0.643 10 30 ABEEHL C=C(CP(=O)([O-])[O-])C(=O)[O-] 2168691 171207982 /nfs/dbraw/zinc/20/79/82/171207982.db2.gz CVMBCYJJZICNKP-UHFFFAOYSA-N -3 3 166.069 -0.195 10 30 ABEEHL C#CCn1c([O-])c(F)c(=O)[n-]c1=O 159074259 344138238 /nfs/dbraw/zinc/13/82/38/344138238.db2.gz WOULQKHAAIXNOZ-UHFFFAOYSA-N -2 3 184.126 -0.986 10 30 ABEEHL CC#CC(=O)[N-]OCC(=O)[O-] 232623076 344685832 /nfs/dbraw/zinc/68/58/32/344685832.db2.gz HYDQIBVMTYWYGA-UHFFFAOYSA-N -2 3 157.125 -0.858 10 30 ABEEHL C[C@H]1C(=O)N([O-])[C@@H](C)C(=O)N1[O-] 45814339 343272327 /nfs/dbraw/zinc/27/23/27/343272327.db2.gz KFDITQPHDNTUMW-IMJSIDKUSA-N -2 3 174.156 -0.787 10 30 ABEEHL C=CCn1c([O-])c(F)c(=O)[n-]c1=O 159072661 344138363 /nfs/dbraw/zinc/13/83/63/344138363.db2.gz GOGFYQGRWHUMSR-UHFFFAOYSA-N -2 3 186.142 -0.433 10 30 ABEEHL O=C(C=N[O-])c1c[nH]c(=O)[n-]c1=O 257353306 344941968 /nfs/dbraw/zinc/94/19/68/344941968.db2.gz QLGBCVLRVIOEAF-UHFFFAOYSA-N -2 3 183.123 -0.470 10 30 ABEEHL C#CCSc1nc([O-])cc(=O)[n-]1 306595218 345472056 /nfs/dbraw/zinc/47/20/56/345472056.db2.gz UBNHYZYGUNKAQB-UHFFFAOYSA-N -2 3 182.204 -0.245 10 30 ABEEHL CN([O-])C(=O)[C@H]1C[C@H]1C(=O)[O-] 307202343 345887134 /nfs/dbraw/zinc/88/71/34/345887134.db2.gz DQLAERCBYFPVAA-IUYQGCFVSA-N -2 3 159.141 -0.445 10 30 ABEEHL CN([O-])C(=O)[C@H]1C[C@@H]1C(=O)[O-] 307202342 345887148 /nfs/dbraw/zinc/88/71/48/345887148.db2.gz DQLAERCBYFPVAA-IMJSIDKUSA-N -2 3 159.141 -0.445 10 30 ABEEHL CN([O-])C(=O)[C@@H]1C[C@H]1C(=O)[O-] 307202345 345887326 /nfs/dbraw/zinc/88/73/26/345887326.db2.gz DQLAERCBYFPVAA-QWWZWVQMSA-N -2 3 159.141 -0.445 10 30 ABEEHL C[C@@H]1C(=O)N([O-])[C@H](C)C(=O)N1[O-] 39290327 351500162 /nfs/dbraw/zinc/50/01/62/351500162.db2.gz KFDITQPHDNTUMW-QWWZWVQMSA-N -2 3 174.156 -0.787 10 30 ABEEHL CCO[P@@](=O)([O-])CC(=O)N[O-] 334163756 352057975 /nfs/dbraw/zinc/05/79/75/352057975.db2.gz CPHXDNFLDPSMEM-UHFFFAOYSA-N -2 3 183.100 -0.286 10 30 ABEEHL CCO[P@](=O)([O-])CC(=O)N[O-] 334163756 352057978 /nfs/dbraw/zinc/05/79/78/352057978.db2.gz CPHXDNFLDPSMEM-UHFFFAOYSA-N -2 3 183.100 -0.286 10 30 ABEEHL C/C(=N\[O-])[C@@H](O)CC(=O)[O-] 104706656 573208664 /nfs/dbraw/zinc/20/86/64/573208664.db2.gz SQAAUDBLASKSHJ-BACQYFLQSA-N -2 3 147.130 -0.328 10 30 ABEEHL C[C@H](C=O)CP(=O)([O-])[O-] 238386675 573396605 /nfs/dbraw/zinc/39/66/05/573396605.db2.gz WEFFWHIRCNMJAT-SCSAIBSYSA-N -2 3 152.086 -0.001 10 30 ABEEHL O=C([O-])C=NCC1=NC(=O)[N-]C(=O)C1 308456284 573859028 /nfs/dbraw/zinc/85/90/28/573859028.db2.gz XEPLZUUXZBJQMU-WAPJZHGLSA-N -2 3 197.150 -0.609 10 30 ABEEHL N#Cc1ccc(=NOCC(=O)[O-])[n-]n1 306735850 573866156 /nfs/dbraw/zinc/86/61/56/573866156.db2.gz PUYKWUOVDUDEPT-UHFFFAOYSA-N -2 3 194.150 -0.224 10 30 ABEEHL C=CCCC(N)(C(=O)[O-])C(=O)[O-] 238599237 574044827 /nfs/dbraw/zinc/04/48/27/574044827.db2.gz LQPZPZZZZKBWJU-UHFFFAOYSA-N -2 3 173.168 -0.181 10 30 ABEEHL O=C([O-])C1=CC(=O)/C(=N/[O-])C=C1 238623185 572333233 /nfs/dbraw/zinc/33/32/33/572333233.db2.gz PIENDQCBTVHQPF-VMPITWQZSA-N -2 3 167.120 -0.034 10 30 ABEEHL C[C@@H](C=O)CP(=O)([O-])[O-] 238442034 573585518 /nfs/dbraw/zinc/58/55/18/573585518.db2.gz WEFFWHIRCNMJAT-BYPYZUCNSA-N -2 3 152.086 -0.001 10 30 ABEEHL O=c1[n-][n-]c(=O)n1N=Cc1ccco1 59165078 572965800 /nfs/dbraw/zinc/96/58/00/572965800.db2.gz JTQINALXCALIDP-XBXARRHUSA-N -2 3 194.150 -0.248 10 30 ABEEHL C#CCO[N-]C(=O)[C@@H]1C[C@@H]1C(=O)[O-] 308491477 573081372 /nfs/dbraw/zinc/08/13/72/573081372.db2.gz RKRSCAAISKNYMI-RITPCOANSA-N -2 3 183.163 -0.612 10 30 ABEEHL Cc1[n-]oc(=O)c1C(=O)[O-] 104721538 573215589 /nfs/dbraw/zinc/21/55/89/573215589.db2.gz MXEZKXQKKKBMSA-VKHMYHEASA-N -2 3 143.098 -0.380 10 30 ABEEHL N#Cc1ccn[n-]c1=NOCC(=O)[O-] 135591556 573382998 /nfs/dbraw/zinc/38/29/98/573382998.db2.gz QUHSAFZMCSAYGI-UHFFFAOYSA-N -2 3 194.150 -0.224 10 30 ABEEHL C[C@](S)(CO)P(=O)([O-])[O-] 145233252 573567662 /nfs/dbraw/zinc/56/76/62/573567662.db2.gz NFCXVTSCCMRJII-VKHMYHEASA-N -2 3 172.142 -0.198 10 30 ABEEHL C[C@@](S)(CO)P(=O)([O-])[O-] 145233046 573567505 /nfs/dbraw/zinc/56/75/05/573567505.db2.gz NFCXVTSCCMRJII-GSVOUGTGSA-N -2 3 172.142 -0.198 10 30 ABEEHL CC(=O)N([O-])Cc1nc(=O)o[n-]1 96891576 573659656 /nfs/dbraw/zinc/65/96/56/573659656.db2.gz XLDNPIFZMJKVJY-UHFFFAOYSA-N -2 3 173.128 -0.487 10 30 ABEEHL CC[C@@]([S-])(CO)S(=O)(=O)[O-] 145073621 573919093 /nfs/dbraw/zinc/91/90/93/573919093.db2.gz CXOJUKDORWUION-BYPYZUCNSA-N -2 3 186.254 -0.097 10 30 ABEEHL C=CCO[N-]C(=O)c1n[nH]c(=O)[n-]1 1183469963 761547234 /nfs/dbraw/zinc/54/72/34/761547234.db2.gz UXKVWZXZCKJQCY-UHFFFAOYSA-N -2 3 184.155 -0.642 10 30 ABEEHL CCN([O-])C(=O)c1nnn[n-]1 307170481 1424772408 /nfs/dbraw/zinc/77/24/08/1424772408.db2.gz KNJCTHFFPIIHQK-UHFFFAOYSA-N -2 3 157.133 -0.949 10 30 ABEEHL CC(=O)N[C@@](C)([S-])C(=O)[O-] 5009003 571831891 /nfs/dbraw/zinc/83/18/91/571831891.db2.gz AFPGRLRUFIIXIF-YFKPBYRVSA-N -2 3 163.198 -0.147 10 30 ABEEHL COC(=O)C(C#N)=C([O-])CCC(=O)[O-] 138102854 571832466 /nfs/dbraw/zinc/83/24/66/571832466.db2.gz GANZBQPRVKWZBA-YFKPBYRVSA-N -2 3 199.162 -0.267 10 30 ABEEHL O=P([O-])([O-])C#CCCO 29394545 571869536 /nfs/dbraw/zinc/86/95/36/571869536.db2.gz WAWUKMBIDPEPKR-UHFFFAOYSA-N -2 3 150.070 -0.493 10 30 ABEEHL C[C@]([S-])(NC=O)C(=O)[O-] 39072896 571878223 /nfs/dbraw/zinc/87/82/23/571878223.db2.gz MMDIFFANLJRFAH-SCSAIBSYSA-N -2 3 149.171 -0.537 10 30 ABEEHL O=C[C@@H](O)CCP(=O)([O-])[O-] 33604905 572025745 /nfs/dbraw/zinc/02/57/45/572025745.db2.gz FYPZKPPLQYFQCW-BYPYZUCNSA-N -2 3 168.085 -0.886 10 30 ABEEHL O=C[C@H](O)CCP(=O)([O-])[O-] 33604906 572026264 /nfs/dbraw/zinc/02/62/64/572026264.db2.gz FYPZKPPLQYFQCW-SCSAIBSYSA-N -2 3 168.085 -0.886 10 30 ABEEHL O=C([O-])CC[C@H]1CC(=O)N1[O-] 238708328 572122255 /nfs/dbraw/zinc/12/22/55/572122255.db2.gz OOOLYPSFSYRACL-BYPYZUCNSA-N -2 3 159.141 -0.159 10 30 ABEEHL O=C([O-])[C@H]1CCC[C@@]1(O)C(=O)N[O-] 238711127 572122276 /nfs/dbraw/zinc/12/22/76/572122276.db2.gz XBNVAOVGIMXBPZ-FBCQKBJTSA-N -2 3 189.167 -0.892 10 30 ABEEHL O=C([O-])[C@@H]1CCC[C@]1(O)C(=O)N[O-] 238711036 572123027 /nfs/dbraw/zinc/12/30/27/572123027.db2.gz XBNVAOVGIMXBPZ-MHTLYPKNSA-N -2 3 189.167 -0.892 10 30 ABEEHL O=C([O-])c1nccnc1C(=O)N[O-] 238711435 572123683 /nfs/dbraw/zinc/12/36/83/572123683.db2.gz WPSYWVAUEYYGTH-UHFFFAOYSA-N -2 3 183.123 -0.706 10 30 ABEEHL O=C([O-])[C@H]1CCC[C@]1(O)C(=O)N[O-] 238711032 572123737 /nfs/dbraw/zinc/12/37/37/572123737.db2.gz XBNVAOVGIMXBPZ-CLZZGJSISA-N -2 3 189.167 -0.892 10 30 ABEEHL C=CCOC(=O)[N-]OCC(=O)[O-] 70199596 572194116 /nfs/dbraw/zinc/19/41/16/572194116.db2.gz OKGMWHXYASMHHA-UHFFFAOYSA-N -2 3 175.140 -0.085 10 30 ABEEHL N#CCNCP(=O)([O-])[O-] 36404093 572208046 /nfs/dbraw/zinc/20/80/46/572208046.db2.gz SRKGMGYADQTPBC-UHFFFAOYSA-N -2 3 150.074 -0.765 10 30 ABEEHL C[C@@H](C=O)P(=O)([O-])[O-] 60050361 572330617 /nfs/dbraw/zinc/33/06/17/572330617.db2.gz ZAQSFMRPEWCKSD-VKHMYHEASA-N -2 3 138.059 -0.249 10 30 ABEEHL C#CCO[N-]C(=O)/C=C/C(=O)[O-] 307990779 572346301 /nfs/dbraw/zinc/34/63/01/572346301.db2.gz SWRHTPCOXYPYPK-ONEGZZNKSA-N -2 3 169.136 -0.692 10 30 ABEEHL C#CCO[N-]C(=O)/C=C\C(=O)[O-] 307990776 572347331 /nfs/dbraw/zinc/34/73/31/572347331.db2.gz SWRHTPCOXYPYPK-ARJAWSKDSA-N -2 3 169.136 -0.692 10 30 ABEEHL CC[C@@H](C(=O)[O-])C(=O)N[O-] 104731995 572418848 /nfs/dbraw/zinc/41/88/48/572418848.db2.gz UKQWWDXIGXEHNV-GSVOUGTGSA-N -2 3 147.130 -0.397 10 30 ABEEHL CC[C@H](C(=O)[O-])C(=O)N[O-] 104731992 572420353 /nfs/dbraw/zinc/42/03/53/572420353.db2.gz UKQWWDXIGXEHNV-VKHMYHEASA-N -2 3 147.130 -0.397 10 30 ABEEHL C#CCCc1c([O-])nc(N)[n-]c1=O 196622701 572423721 /nfs/dbraw/zinc/42/37/21/572423721.db2.gz WZHXUGDRFNIWRO-UHFFFAOYSA-N -2 3 179.179 -0.377 10 30 ABEEHL C#CCN(CCC(=O)[O-])CCC(=O)[O-] 71741917 572581216 /nfs/dbraw/zinc/58/12/16/572581216.db2.gz QMRJEILHDFKJFW-UHFFFAOYSA-N -2 3 199.206 -0.129 10 30 ABEEHL C#CC[C@@H]([N-]C(=O)C(F)F)C(=O)[O-] 236432457 572703091 /nfs/dbraw/zinc/70/30/91/572703091.db2.gz AOIFWVLOKBGRRM-SCSAIBSYSA-N -2 3 191.133 -0.156 10 30 ABEEHL C#C[C@@H](NCC(=O)[O-])[C@H](C)C(=O)[O-] 238434298 572705519 /nfs/dbraw/zinc/70/55/19/572705519.db2.gz JTGGPDIOVLUZRC-NTSWFWBYSA-N -2 3 185.179 -0.617 10 30 ABEEHL O=C([O-])C(Cc1cn[n-]n1)=NO 254051231 572709238 /nfs/dbraw/zinc/70/92/38/572709238.db2.gz PMFKQZGFOMVNMB-UHFFFAOYSA-N -2 3 170.128 -0.738 10 30 ABEEHL C#CC[C@H]([N-]C(=O)C(F)F)C(=O)[O-] 236446530 572735018 /nfs/dbraw/zinc/73/50/18/572735018.db2.gz AOIFWVLOKBGRRM-BYPYZUCNSA-N -2 3 191.133 -0.156 10 30 ABEEHL O=C([O-])C1=CC(=O)C(=N[O-])C=C1 307889936 572737991 /nfs/dbraw/zinc/73/79/91/572737991.db2.gz PIENDQCBTVHQPF-UHFFFAOYSA-N -2 3 167.120 -0.034 10 30 ABEEHL C#C[C@H](NCC(=O)[O-])[C@@H](C)C(=O)[O-] 238478119 572740392 /nfs/dbraw/zinc/74/03/92/572740392.db2.gz JTGGPDIOVLUZRC-RITPCOANSA-N -2 3 185.179 -0.617 10 30 ABEEHL C#CCCC(N)(C(=O)[O-])C(=O)[O-] 238599194 572861525 /nfs/dbraw/zinc/86/15/25/572861525.db2.gz NCGDXPXCCQUMSX-UHFFFAOYSA-N -2 3 171.152 -0.734 10 30 ABEEHL C#C[C@H](CC(=O)[O-])NCC(=O)[O-] 238610024 572863040 /nfs/dbraw/zinc/86/30/40/572863040.db2.gz VMNRQHOSLVSCDP-RXMQYKEDSA-N -2 3 171.152 -0.863 10 30 ABEEHL C#C[C@@H](CC(=O)[O-])NCC(=O)[O-] 238610402 572863190 /nfs/dbraw/zinc/86/31/90/572863190.db2.gz VMNRQHOSLVSCDP-YFKPBYRVSA-N -2 3 171.152 -0.863 10 30 ABEEHL O=C([O-])C=Nc1cc(=O)[n-]c(=O)[nH]1 59369674 572970139 /nfs/dbraw/zinc/97/01/39/572970139.db2.gz MDDRQWWEPSYSNX-FARCUNLSSA-N -2 3 183.123 -0.325 10 30 ABEEHL C=C(C)C(=O)[N-]S(=O)(=O)[O-] 113887447 573046150 /nfs/dbraw/zinc/04/61/50/573046150.db2.gz UKCQPIQPLFSEDG-UHFFFAOYSA-N -2 3 165.170 -0.519 10 30 ABEEHL C=CC(N)(C(=O)[O-])C(=O)[O-] 104602189 573065261 /nfs/dbraw/zinc/06/52/61/573065261.db2.gz JIOQESCINJGNET-UHFFFAOYSA-N -2 3 145.114 -0.961 10 30 ABEEHL C[C@@]([S-])(NC=O)C(=O)[O-] 104611728 573066305 /nfs/dbraw/zinc/06/63/05/573066305.db2.gz MMDIFFANLJRFAH-BYPYZUCNSA-N -2 3 149.171 -0.537 10 30 ABEEHL C#CCO[N-]C(=O)[C@H]1C[C@@H]1C(=O)[O-] 308491478 573078152 /nfs/dbraw/zinc/07/81/52/573078152.db2.gz RKRSCAAISKNYMI-WDSKDSINSA-N -2 3 183.163 -0.612 10 30 ABEEHL C=NNc1[n-]c(=O)nc2[n-]ncc12 89222369 573153324 /nfs/dbraw/zinc/15/33/24/573153324.db2.gz GTFOYJRYCCTJOS-UHFFFAOYSA-N -2 3 178.155 -0.326 10 30 ABEEHL CN=Nc1[n-]c(=O)nc2[n-]ncc12 89222369 573153318 /nfs/dbraw/zinc/15/33/18/573153318.db2.gz GTFOYJRYCCTJOS-UHFFFAOYSA-N -2 3 178.155 -0.326 10 30 ABEEHL C/C(=N\[O-])[C@H](O)CC(=O)[O-] 104706650 573207766 /nfs/dbraw/zinc/20/77/66/573207766.db2.gz SQAAUDBLASKSHJ-NRAFGRMJSA-N -2 3 147.130 -0.328 10 30 ABEEHL Cc1[n-]oc(=O)c1C(=O)[O-] 104721542 573218640 /nfs/dbraw/zinc/21/86/40/573218640.db2.gz MXEZKXQKKKBMSA-GSVOUGTGSA-N -2 3 143.098 -0.380 10 30 ABEEHL CN(O)C(=O)CCP(=O)([O-])[O-] 71781935 573436124 /nfs/dbraw/zinc/43/61/24/573436124.db2.gz PDHUYKNBMWCPJS-UHFFFAOYSA-N -2 3 183.100 -0.598 10 30 ABEEHL O=C([O-])c1[nH]ncc1[O-] 142579223 573457971 /nfs/dbraw/zinc/45/79/71/573457971.db2.gz RTUXWSDMTXGDKP-UHFFFAOYSA-N -2 3 128.087 -0.570 10 30 ABEEHL N#Cc1c[n-]n2c([O-])cc(=O)nc12 205325739 573525848 /nfs/dbraw/zinc/52/58/48/573525848.db2.gz DHMSVINSOPEQPK-UHFFFAOYSA-N -2 3 176.135 -0.400 10 30 ABEEHL CC(=O)C1=C([O-])C[C@@H](C(=O)[O-])NC1=O 238062158 573743570 /nfs/dbraw/zinc/74/35/70/573743570.db2.gz TWNRBUWJFMXWRP-BYPYZUCNSA-N -2 3 199.162 -0.639 10 30 ABEEHL CC(=O)C1=C([O-])C[C@H](C(=O)[O-])NC1=O 238062189 573745085 /nfs/dbraw/zinc/74/50/85/573745085.db2.gz TWNRBUWJFMXWRP-SCSAIBSYSA-N -2 3 199.162 -0.639 10 30 ABEEHL O=C([O-])/C=N\CP(=O)([O-])[O-] 101437987 573868785 /nfs/dbraw/zinc/86/87/85/573868785.db2.gz ATMCYVLYKYHSJF-RJRFIUFISA-N -3 3 167.057 -0.723 10 30 ABEEHL