smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCC[N@@H+]1CCO[C@H](C(=O)OC)C1 125353463 582507890 /nfs/dbraw/zinc/50/78/90/582507890.db2.gz FYSIWOIEZHUNPH-VIFPVBQESA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CCC[N@H+]1CCO[C@H](C(=O)OC)C1 125353463 582507892 /nfs/dbraw/zinc/50/78/92/582507892.db2.gz FYSIWOIEZHUNPH-VIFPVBQESA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CC[C@H]([NH2+][C@H](C)CCO)C(=O)OC 894857896 582519167 /nfs/dbraw/zinc/51/91/67/582519167.db2.gz DOFNPUBKBGAYCE-BDAKNGLRSA-N 1 2 199.250 -0.088 20 30 ABEDLO C#CC[C@@H]([NH2+][C@@H](C)CCO)C(=O)OC 894857897 582519173 /nfs/dbraw/zinc/51/91/73/582519173.db2.gz DOFNPUBKBGAYCE-DTWKUNHWSA-N 1 2 199.250 -0.088 20 30 ABEDLO C#CC[C@H]([NH2+][C@@H](C)CCO)C(=O)OC 894857898 582519194 /nfs/dbraw/zinc/51/91/94/582519194.db2.gz DOFNPUBKBGAYCE-IUCAKERBSA-N 1 2 199.250 -0.088 20 30 ABEDLO C#CC[C@@H]([NH2+][C@H](C)CCO)C(=O)OC 894857899 582519299 /nfs/dbraw/zinc/51/92/99/582519299.db2.gz DOFNPUBKBGAYCE-RKDXNWHRSA-N 1 2 199.250 -0.088 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)N1CCOCC1 726969197 582522789 /nfs/dbraw/zinc/52/27/89/582522789.db2.gz RHGGVLPMUTWODF-UHFFFAOYSA-N 1 2 196.250 -0.590 20 30 ABEDLO C#CC[N@H+](C)CC(=O)N1CCOCC1 726969197 582522794 /nfs/dbraw/zinc/52/27/94/582522794.db2.gz RHGGVLPMUTWODF-UHFFFAOYSA-N 1 2 196.250 -0.590 20 30 ABEDLO CONC(=O)C[NH2+][C@H]1CC[C@H](C#N)C1 896927356 582537813 /nfs/dbraw/zinc/53/78/13/582537813.db2.gz QMLHPAUVCQFXJP-YUMQZZPRSA-N 1 2 197.238 -0.054 20 30 ABEDLO C#CC1(O)CN(c2cc(C)[nH+]cn2)C1 897342470 582540601 /nfs/dbraw/zinc/54/06/01/582540601.db2.gz XGARVSYEHPLRFZ-UHFFFAOYSA-N 1 2 189.218 -0.031 20 30 ABEDLO C#CC1(O)CN(c2cc[nH+]c(C)n2)C1 897341922 582540850 /nfs/dbraw/zinc/54/08/50/582540850.db2.gz PABJQGNSAPLJBG-UHFFFAOYSA-N 1 2 189.218 -0.031 20 30 ABEDLO C=C1C[NH+](CCC(=O)NC(N)=O)C1 899899810 582564315 /nfs/dbraw/zinc/56/43/15/582564315.db2.gz BQAMGQUTGXFETF-UHFFFAOYSA-N 1 2 183.211 -0.557 20 30 ABEDLO C#CCNC(=O)Cc1c[nH]c[nH+]1 899974632 582567553 /nfs/dbraw/zinc/56/75/53/582567553.db2.gz AJQUWUXRAFKUHM-UHFFFAOYSA-N 1 2 163.180 -0.298 20 30 ABEDLO C#CCNC(=O)Cc1c[nH+]c[nH]1 899974632 582567557 /nfs/dbraw/zinc/56/75/57/582567557.db2.gz AJQUWUXRAFKUHM-UHFFFAOYSA-N 1 2 163.180 -0.298 20 30 ABEDLO N#CCC[NH2+]CC[N+](=O)[O-] 905238668 582645951 /nfs/dbraw/zinc/64/59/51/582645951.db2.gz UPJHZRNQKGKXLH-UHFFFAOYSA-N 1 2 143.146 -0.234 20 30 ABEDLO N#CC1(C[NH+]2C[C@H](O)[C@@H](O)C2)CC1 306928843 582691540 /nfs/dbraw/zinc/69/15/40/582691540.db2.gz ZPKZGYUIEBLRFZ-YUMQZZPRSA-N 1 2 182.223 -0.672 20 30 ABEDLO CC[N@@H+]1CCO[C@@H](C(=O)OCC#N)C1 748460892 582752942 /nfs/dbraw/zinc/75/29/42/582752942.db2.gz SNXRVYKHIITIOT-MRVPVSSYSA-N 1 2 198.222 -0.226 20 30 ABEDLO CC[N@H+]1CCO[C@@H](C(=O)OCC#N)C1 748460892 582752944 /nfs/dbraw/zinc/75/29/44/582752944.db2.gz SNXRVYKHIITIOT-MRVPVSSYSA-N 1 2 198.222 -0.226 20 30 ABEDLO C#CCOC(=O)[C@H]1C[N@H+](CC)CCO1 748458746 582753004 /nfs/dbraw/zinc/75/30/04/582753004.db2.gz OCSKUTHKQYIUMJ-SECBINFHSA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CCOC(=O)[C@H]1C[N@@H+](CC)CCO1 748458746 582753006 /nfs/dbraw/zinc/75/30/06/582753006.db2.gz OCSKUTHKQYIUMJ-SECBINFHSA-N 1 2 197.234 -0.117 20 30 ABEDLO CC[N@@H+]1CCO[C@H](C(=O)OCC#N)C1 748460897 582753630 /nfs/dbraw/zinc/75/36/30/582753630.db2.gz SNXRVYKHIITIOT-QMMMGPOBSA-N 1 2 198.222 -0.226 20 30 ABEDLO CC[N@H+]1CCO[C@H](C(=O)OCC#N)C1 748460897 582753633 /nfs/dbraw/zinc/75/36/33/582753633.db2.gz SNXRVYKHIITIOT-QMMMGPOBSA-N 1 2 198.222 -0.226 20 30 ABEDLO C#CCOC(=O)[C@@H]1C[N@H+](CC)CCO1 748458749 582753763 /nfs/dbraw/zinc/75/37/63/582753763.db2.gz OCSKUTHKQYIUMJ-VIFPVBQESA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CCOC(=O)[C@@H]1C[N@@H+](CC)CCO1 748458749 582753765 /nfs/dbraw/zinc/75/37/65/582753765.db2.gz OCSKUTHKQYIUMJ-VIFPVBQESA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CC(=O)N[C@H](C)[C@H]1C[N@H+](C)CCO1 754081688 582779045 /nfs/dbraw/zinc/77/90/45/582779045.db2.gz JUHCLOUKQQKZMJ-RKDXNWHRSA-N 1 2 196.250 -0.545 20 30 ABEDLO C#CC(=O)N[C@H](C)[C@H]1C[N@@H+](C)CCO1 754081688 582779047 /nfs/dbraw/zinc/77/90/47/582779047.db2.gz JUHCLOUKQQKZMJ-RKDXNWHRSA-N 1 2 196.250 -0.545 20 30 ABEDLO C#CC(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCO1 754081686 582779604 /nfs/dbraw/zinc/77/96/04/582779604.db2.gz JUHCLOUKQQKZMJ-IUCAKERBSA-N 1 2 196.250 -0.545 20 30 ABEDLO C#CC(=O)N[C@@H](C)[C@@H]1C[N@@H+](C)CCO1 754081686 582779606 /nfs/dbraw/zinc/77/96/06/582779606.db2.gz JUHCLOUKQQKZMJ-IUCAKERBSA-N 1 2 196.250 -0.545 20 30 ABEDLO C#CC(=O)N[C@H](C)[C@@H]1C[N@H+](C)CCO1 754081681 582779906 /nfs/dbraw/zinc/77/99/06/582779906.db2.gz JUHCLOUKQQKZMJ-BDAKNGLRSA-N 1 2 196.250 -0.545 20 30 ABEDLO C#CC(=O)N[C@H](C)[C@@H]1C[N@@H+](C)CCO1 754081681 582779909 /nfs/dbraw/zinc/77/99/09/582779909.db2.gz JUHCLOUKQQKZMJ-BDAKNGLRSA-N 1 2 196.250 -0.545 20 30 ABEDLO C#CC(=O)N[C@@H](C)[C@H]1C[N@H+](C)CCO1 754081685 582779915 /nfs/dbraw/zinc/77/99/15/582779915.db2.gz JUHCLOUKQQKZMJ-DTWKUNHWSA-N 1 2 196.250 -0.545 20 30 ABEDLO C#CC(=O)N[C@@H](C)[C@H]1C[N@@H+](C)CCO1 754081685 582779917 /nfs/dbraw/zinc/77/99/17/582779917.db2.gz JUHCLOUKQQKZMJ-DTWKUNHWSA-N 1 2 196.250 -0.545 20 30 ABEDLO COCC#CC[N@@H+]1CCCNC(=O)C1 762916144 582817131 /nfs/dbraw/zinc/81/71/31/582817131.db2.gz GECVKADOSOYTFU-UHFFFAOYSA-N 1 2 196.250 -0.542 20 30 ABEDLO COCC#CC[N@H+]1CCCNC(=O)C1 762916144 582817135 /nfs/dbraw/zinc/81/71/35/582817135.db2.gz GECVKADOSOYTFU-UHFFFAOYSA-N 1 2 196.250 -0.542 20 30 ABEDLO CC[N@H+](CC#CCOC)CC(=O)NC 762916619 582817799 /nfs/dbraw/zinc/81/77/99/582817799.db2.gz IACHHALFGOYKQH-UHFFFAOYSA-N 1 2 198.266 -0.296 20 30 ABEDLO CC[N@@H+](CC#CCOC)CC(=O)NC 762916619 582817801 /nfs/dbraw/zinc/81/78/01/582817801.db2.gz IACHHALFGOYKQH-UHFFFAOYSA-N 1 2 198.266 -0.296 20 30 ABEDLO CC#CC(=O)NCC[NH+]1CCOCC1 763901652 582820374 /nfs/dbraw/zinc/82/03/74/582820374.db2.gz MBJATBGQVYWHPH-UHFFFAOYSA-N 1 2 196.250 -0.542 20 30 ABEDLO C#CC[N@@H+](CC(=O)NCC#N)C1CC1 763959335 582821404 /nfs/dbraw/zinc/82/14/04/582821404.db2.gz FYSIYDSBYGDJJX-UHFFFAOYSA-N 1 2 191.234 -0.276 20 30 ABEDLO C#CC[N@H+](CC(=O)NCC#N)C1CC1 763959335 582821405 /nfs/dbraw/zinc/82/14/05/582821405.db2.gz FYSIYDSBYGDJJX-UHFFFAOYSA-N 1 2 191.234 -0.276 20 30 ABEDLO C#CC[N@@H+](CC(=O)NC(N)=O)C1CC1 763950197 582821646 /nfs/dbraw/zinc/82/16/46/582821646.db2.gz LJJBOIQKGQKIHM-UHFFFAOYSA-N 1 2 195.222 -0.721 20 30 ABEDLO C#CC[N@H+](CC(=O)NC(N)=O)C1CC1 763950197 582821647 /nfs/dbraw/zinc/82/16/47/582821647.db2.gz LJJBOIQKGQKIHM-UHFFFAOYSA-N 1 2 195.222 -0.721 20 30 ABEDLO C#CCNC(=O)C[N@H+](CC#C)C1CC1 763956656 582821657 /nfs/dbraw/zinc/82/16/57/582821657.db2.gz URVGDFGHQPEBJM-UHFFFAOYSA-N 1 2 190.246 -0.167 20 30 ABEDLO C#CCNC(=O)C[N@@H+](CC#C)C1CC1 763956656 582821658 /nfs/dbraw/zinc/82/16/58/582821658.db2.gz URVGDFGHQPEBJM-UHFFFAOYSA-N 1 2 190.246 -0.167 20 30 ABEDLO C[N@H+](CCC#N)[C@@H]1CCC(=O)NC1=O 765963030 582826448 /nfs/dbraw/zinc/82/64/48/582826448.db2.gz JJHJQYJSSKTKFD-SSDOTTSWSA-N 1 2 195.222 -0.363 20 30 ABEDLO C[N@@H+](CCC#N)[C@@H]1CCC(=O)NC1=O 765963030 582826449 /nfs/dbraw/zinc/82/64/49/582826449.db2.gz JJHJQYJSSKTKFD-SSDOTTSWSA-N 1 2 195.222 -0.363 20 30 ABEDLO C[N@H+](CCC#N)[C@H]1CCC(=O)NC1=O 765963041 582826812 /nfs/dbraw/zinc/82/68/12/582826812.db2.gz JJHJQYJSSKTKFD-ZETCQYMHSA-N 1 2 195.222 -0.363 20 30 ABEDLO C[N@@H+](CCC#N)[C@H]1CCC(=O)NC1=O 765963041 582826813 /nfs/dbraw/zinc/82/68/13/582826813.db2.gz JJHJQYJSSKTKFD-ZETCQYMHSA-N 1 2 195.222 -0.363 20 30 ABEDLO Cc1[nH]c[nH+]c1C=NN1CN=NC1=O 770616259 582842013 /nfs/dbraw/zinc/84/20/13/582842013.db2.gz WZYXWGYNLLEFTH-UHFFFAOYSA-N 1 2 192.182 -0.103 20 30 ABEDLO CON=CC(=O)NCc1[nH]c[nH+]c1C 774017745 582857184 /nfs/dbraw/zinc/85/71/84/582857184.db2.gz DTXQBXGYERBEGR-UHFFFAOYSA-N 1 2 196.210 -0.033 20 30 ABEDLO C#CCNC(=O)COCc1[nH]cc[nH+]1 776861596 582867494 /nfs/dbraw/zinc/86/74/94/582867494.db2.gz YRTBJKCFCBRPFZ-UHFFFAOYSA-N 1 2 193.206 -0.324 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)NCCCOC 782088771 582882361 /nfs/dbraw/zinc/88/23/61/582882361.db2.gz QTYNATKTFYAJRF-UHFFFAOYSA-N 1 2 198.266 -0.296 20 30 ABEDLO C#CC[N@H+](C)CC(=O)NCCCOC 782088771 582882362 /nfs/dbraw/zinc/88/23/62/582882362.db2.gz QTYNATKTFYAJRF-UHFFFAOYSA-N 1 2 198.266 -0.296 20 30 ABEDLO C#CC[N@H+]1CCOC[C@H]1CC(=O)OC 805818747 582896785 /nfs/dbraw/zinc/89/67/85/582896785.db2.gz QNBZLDKHPXRIGB-SECBINFHSA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CC[N@@H+]1CCOC[C@H]1CC(=O)OC 805818747 582896787 /nfs/dbraw/zinc/89/67/87/582896787.db2.gz QNBZLDKHPXRIGB-SECBINFHSA-N 1 2 197.234 -0.117 20 30 ABEDLO CON=CC(=O)Nc1cc[nH+]cc1O 786466947 582897019 /nfs/dbraw/zinc/89/70/19/582897019.db2.gz ASFDJMPBBPCJCZ-UHFFFAOYSA-N 1 2 195.178 -0.220 20 30 ABEDLO C#CC[N@H+]1CCOC[C@@H]1CC(=O)OC 805818752 582897234 /nfs/dbraw/zinc/89/72/34/582897234.db2.gz QNBZLDKHPXRIGB-VIFPVBQESA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CC[N@@H+]1CCOC[C@@H]1CC(=O)OC 805818752 582897236 /nfs/dbraw/zinc/89/72/36/582897236.db2.gz QNBZLDKHPXRIGB-VIFPVBQESA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)N1CCNC1=O 792302218 582916766 /nfs/dbraw/zinc/91/67/66/582916766.db2.gz RVWDPUDVMQIGPQ-UHFFFAOYSA-N 1 2 195.222 -0.897 20 30 ABEDLO C#CC[N@H+](C)CC(=O)N1CCNC1=O 792302218 582916771 /nfs/dbraw/zinc/91/67/71/582916771.db2.gz RVWDPUDVMQIGPQ-UHFFFAOYSA-N 1 2 195.222 -0.897 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)NC(=O)NCC 792305565 582917103 /nfs/dbraw/zinc/91/71/03/582917103.db2.gz JFJMBBRWOBKCGA-UHFFFAOYSA-N 1 2 197.238 -0.603 20 30 ABEDLO C#CC[N@H+](C)CC(=O)NC(=O)NCC 792305565 582917106 /nfs/dbraw/zinc/91/71/06/582917106.db2.gz JFJMBBRWOBKCGA-UHFFFAOYSA-N 1 2 197.238 -0.603 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)NCCOCC 792306404 582917586 /nfs/dbraw/zinc/91/75/86/582917586.db2.gz SUVZKQKHCXLGAT-UHFFFAOYSA-N 1 2 198.266 -0.296 20 30 ABEDLO C#CC[N@H+](C)CC(=O)NCCOCC 792306404 582917589 /nfs/dbraw/zinc/91/75/89/582917589.db2.gz SUVZKQKHCXLGAT-UHFFFAOYSA-N 1 2 198.266 -0.296 20 30 ABEDLO Cn1c[nH+]c(CN=Nc2nc[nH]n2)c1 807998449 582957204 /nfs/dbraw/zinc/95/72/04/582957204.db2.gz GFIZSSXGWZMTHB-UHFFFAOYSA-N 1 2 191.198 -0.016 20 30 ABEDLO Cn1c[nH+]cc1CN=Nc1nc[nH]n1 807995806 582957295 /nfs/dbraw/zinc/95/72/95/582957295.db2.gz NKAKPTWEOHPMET-UHFFFAOYSA-N 1 2 191.198 -0.016 20 30 ABEDLO CON=CC(=O)NCCn1cc[nH+]c1 809606815 582960834 /nfs/dbraw/zinc/96/08/34/582960834.db2.gz FRXPBEASGSCTCG-UHFFFAOYSA-N 1 2 196.210 -0.369 20 30 ABEDLO C[C@H]1C(=O)NCC[N@H+]1C[C@H](O)CC#N 809573373 582960918 /nfs/dbraw/zinc/96/09/18/582960918.db2.gz JHNJVKMPJIBURA-JGVFFNPUSA-N 1 2 197.238 -0.919 20 30 ABEDLO C[C@H]1C(=O)NCC[N@@H+]1C[C@H](O)CC#N 809573373 582960922 /nfs/dbraw/zinc/96/09/22/582960922.db2.gz JHNJVKMPJIBURA-JGVFFNPUSA-N 1 2 197.238 -0.919 20 30 ABEDLO C[C@@H]1C(=O)NCC[N@H+]1C[C@H](O)CC#N 809573372 582961563 /nfs/dbraw/zinc/96/15/63/582961563.db2.gz JHNJVKMPJIBURA-HTQZYQBOSA-N 1 2 197.238 -0.919 20 30 ABEDLO C[C@@H]1C(=O)NCC[N@@H+]1C[C@H](O)CC#N 809573372 582961564 /nfs/dbraw/zinc/96/15/64/582961564.db2.gz JHNJVKMPJIBURA-HTQZYQBOSA-N 1 2 197.238 -0.919 20 30 ABEDLO CON=CC(=O)NCc1[nH+]ccn1C 809664658 582962283 /nfs/dbraw/zinc/96/22/83/582962283.db2.gz KEWUVWWHCVDUDO-UHFFFAOYSA-N 1 2 196.210 -0.332 20 30 ABEDLO CON=CC(=O)NCCc1[nH]cc[nH+]1 809676145 582962577 /nfs/dbraw/zinc/96/25/77/582962577.db2.gz OFJTVRMGDOMOJN-UHFFFAOYSA-N 1 2 196.210 -0.299 20 30 ABEDLO CON=CC(=O)NCc1c[nH+]cn1C 811588236 582966720 /nfs/dbraw/zinc/96/67/20/582966720.db2.gz CFUPTAVLMSZGKP-UHFFFAOYSA-N 1 2 196.210 -0.332 20 30 ABEDLO C#CCNC(=O)NCc1c[nH+]cn1C 811656567 582967820 /nfs/dbraw/zinc/96/78/20/582967820.db2.gz PVAVEORVQIBOKD-UHFFFAOYSA-N 1 2 192.222 -0.148 20 30 ABEDLO C[C@H](CO)N[NH+]=Cc1cn(C)[nH]c1=O 814223945 582975954 /nfs/dbraw/zinc/97/59/54/582975954.db2.gz WIFXFNPANYBBCN-ZCFIWIBFSA-N 1 2 198.226 -0.570 20 30 ABEDLO Cn1cc(C=[NH+]NCCCO)c(=O)[nH]1 814222146 582976054 /nfs/dbraw/zinc/97/60/54/582976054.db2.gz YQYOTHTWFNDJJW-UHFFFAOYSA-N 1 2 198.226 -0.568 20 30 ABEDLO C[C@@H](CO)N[NH+]=Cc1cn(C)[nH]c1=O 814223944 582976254 /nfs/dbraw/zinc/97/62/54/582976254.db2.gz WIFXFNPANYBBCN-LURJTMIESA-N 1 2 198.226 -0.570 20 30 ABEDLO C=C[C@H](O)C(=O)OCCn1cc[nH+]c1 814548952 582978310 /nfs/dbraw/zinc/97/83/10/582978310.db2.gz BQKZXCKGEPTIMK-QMMMGPOBSA-N 1 2 196.206 -0.027 20 30 ABEDLO C=C[C@@H](O)C(=O)OCCn1cc[nH+]c1 814548951 582978315 /nfs/dbraw/zinc/97/83/15/582978315.db2.gz BQKZXCKGEPTIMK-MRVPVSSYSA-N 1 2 196.206 -0.027 20 30 ABEDLO C[C@H](O)CN[NH+]=Cc1cn(C)[nH]c1=O 814962807 582981524 /nfs/dbraw/zinc/98/15/24/582981524.db2.gz VDDWUZKWRKOUSG-LURJTMIESA-N 1 2 198.226 -0.570 20 30 ABEDLO C[C@@H](O)CN[NH+]=Cc1cn(C)[nH]c1=O 814962808 582981591 /nfs/dbraw/zinc/98/15/91/582981591.db2.gz VDDWUZKWRKOUSG-ZCFIWIBFSA-N 1 2 198.226 -0.570 20 30 ABEDLO Cn1nncc1N=NCc1[nH]cc[nH+]1 814984483 582983166 /nfs/dbraw/zinc/98/31/66/582983166.db2.gz ZUEDMXVDBUUOCN-UHFFFAOYSA-N 1 2 191.198 -0.016 20 30 ABEDLO CC#CC[N@H+](C)CC(=O)NCCC#N 815284931 582983758 /nfs/dbraw/zinc/98/37/58/582983758.db2.gz USTKRMNIZLRNGE-UHFFFAOYSA-N 1 2 193.250 -0.029 20 30 ABEDLO CC#CC[N@@H+](C)CC(=O)NCCC#N 815284931 582983761 /nfs/dbraw/zinc/98/37/61/582983761.db2.gz USTKRMNIZLRNGE-UHFFFAOYSA-N 1 2 193.250 -0.029 20 30 ABEDLO C#CCNC(=O)Cc1[nH]cc[nH+]1 816821124 582989795 /nfs/dbraw/zinc/98/97/95/582989795.db2.gz NHJKXUYKGWDFRL-UHFFFAOYSA-N 1 2 163.180 -0.298 20 30 ABEDLO C#CC[NH2+]NC1=[NH+]C=C([O-])C1 835007956 583092653 /nfs/dbraw/zinc/09/26/53/583092653.db2.gz LHVBDJCSAGVXGC-UHFFFAOYSA-N 1 2 151.169 -0.432 20 30 ABEDLO C#CC[N@@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 844423079 583142157 /nfs/dbraw/zinc/14/21/57/583142157.db2.gz MSMGLFBGLFJGRV-IUCAKERBSA-N 1 2 197.234 -0.118 20 30 ABEDLO C#CC[N@H+]1C[C@H](C)O[C@H](C(=O)OC)C1 844423079 583142159 /nfs/dbraw/zinc/14/21/59/583142159.db2.gz MSMGLFBGLFJGRV-IUCAKERBSA-N 1 2 197.234 -0.118 20 30 ABEDLO C#CCNC(=O)C[N@@H+]1CCO[C@@H](C)C1 106004272 583151670 /nfs/dbraw/zinc/15/16/70/583151670.db2.gz FMOBHWQMSWHQRA-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCNC(=O)C[N@H+]1CCO[C@@H](C)C1 106004272 583151674 /nfs/dbraw/zinc/15/16/74/583151674.db2.gz FMOBHWQMSWHQRA-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO C=C[C@H](CO)[NH2+]Cc1cnn(CC)n1 850409868 583185467 /nfs/dbraw/zinc/18/54/67/583185467.db2.gz BAAVXJYWWVFMJS-MRVPVSSYSA-N 1 2 196.254 -0.066 20 30 ABEDLO C#CCOCC[N@@H+]1CCNC(=O)C1 851711519 583189138 /nfs/dbraw/zinc/18/91/38/583189138.db2.gz AJAJMCNHSNYTOW-UHFFFAOYSA-N 1 2 182.223 -0.932 20 30 ABEDLO C#CCOCC[N@H+]1CCNC(=O)C1 851711519 583189142 /nfs/dbraw/zinc/18/91/42/583189142.db2.gz AJAJMCNHSNYTOW-UHFFFAOYSA-N 1 2 182.223 -0.932 20 30 ABEDLO C#CCOCC[N@@H+]1CCNC(=O)[C@@H]1C 851748810 583192495 /nfs/dbraw/zinc/19/24/95/583192495.db2.gz WQWBOAQXRSTANB-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCOCC[N@H+]1CCNC(=O)[C@@H]1C 851748810 583192500 /nfs/dbraw/zinc/19/25/00/583192500.db2.gz WQWBOAQXRSTANB-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCOCC[N@@H+]1CCNC(=O)[C@H]1C 851748808 583192696 /nfs/dbraw/zinc/19/26/96/583192696.db2.gz WQWBOAQXRSTANB-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCOCC[N@H+]1CCNC(=O)[C@H]1C 851748808 583192697 /nfs/dbraw/zinc/19/26/97/583192697.db2.gz WQWBOAQXRSTANB-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCOCC[N@H+]1CCOC[C@H]1CO 851989222 583202011 /nfs/dbraw/zinc/20/20/11/583202011.db2.gz SDFPQSFMZSEAIK-SNVBAGLBSA-N 1 2 199.250 -0.671 20 30 ABEDLO C#CCOCC[N@@H+]1CCOC[C@H]1CO 851989222 583202014 /nfs/dbraw/zinc/20/20/14/583202014.db2.gz SDFPQSFMZSEAIK-SNVBAGLBSA-N 1 2 199.250 -0.671 20 30 ABEDLO C#CCOCC[NH2+][C@@]1(C)CCOC1=O 852065857 583203460 /nfs/dbraw/zinc/20/34/60/583203460.db2.gz KIBBUQQECNMGDM-JTQLQIEISA-N 1 2 197.234 -0.069 20 30 ABEDLO C#CCOCC[NH2+][C@]1(C)CCOC1=O 852065858 583204055 /nfs/dbraw/zinc/20/40/55/583204055.db2.gz KIBBUQQECNMGDM-SNVBAGLBSA-N 1 2 197.234 -0.069 20 30 ABEDLO C=C[C@H](CO)[NH2+]Cc1cnon1 852714370 583211118 /nfs/dbraw/zinc/21/11/18/583211118.db2.gz KQLSFIXIVFPPCE-ZCFIWIBFSA-N 1 2 169.184 -0.294 20 30 ABEDLO Cc1[nH+]cc(C=NNCCO)n1C 853351824 583221295 /nfs/dbraw/zinc/22/12/95/583221295.db2.gz WCQMEKVWNKCQGC-UHFFFAOYSA-N 1 2 182.227 -0.356 20 30 ABEDLO OCCNN=Cc1c[nH+]c2n1CCC2 853351554 583221350 /nfs/dbraw/zinc/22/13/50/583221350.db2.gz LMVNYSNLLAKDFC-UHFFFAOYSA-N 1 2 194.238 -0.255 20 30 ABEDLO C=C[C@@H](O)C(=O)NCc1c[nH+]cn1C 854499185 583236538 /nfs/dbraw/zinc/23/65/38/583236538.db2.gz VRSPGSLYKCFGLA-MRVPVSSYSA-N 1 2 195.222 -0.417 20 30 ABEDLO C=C[C@H](O)C(=O)NCc1c[nH+]cn1C 854499187 583236757 /nfs/dbraw/zinc/23/67/57/583236757.db2.gz VRSPGSLYKCFGLA-QMMMGPOBSA-N 1 2 195.222 -0.417 20 30 ABEDLO C#CC[N@@H+](C)CCS(=O)(=O)NC 856739196 583259717 /nfs/dbraw/zinc/25/97/17/583259717.db2.gz PNRIEZMRVMKZDR-UHFFFAOYSA-N 1 2 190.268 -0.899 20 30 ABEDLO C#CC[N@H+](C)CCS(=O)(=O)NC 856739196 583259719 /nfs/dbraw/zinc/25/97/19/583259719.db2.gz PNRIEZMRVMKZDR-UHFFFAOYSA-N 1 2 190.268 -0.899 20 30 ABEDLO CON(C)C(=O)[C@@H](C)[NH2+]CCC#N 863586217 583312058 /nfs/dbraw/zinc/31/20/58/583312058.db2.gz CTBFUWLCZRLBER-SSDOTTSWSA-N 1 2 185.227 -0.102 20 30 ABEDLO C#CCC[N@@H+]1CCO[C@@H](C(=O)OC)C1 125353662 583384145 /nfs/dbraw/zinc/38/41/45/583384145.db2.gz FYSIWOIEZHUNPH-SECBINFHSA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CCC[N@H+]1CCO[C@@H](C(=O)OC)C1 125353662 583384146 /nfs/dbraw/zinc/38/41/46/583384146.db2.gz FYSIWOIEZHUNPH-SECBINFHSA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CC[N@@H+]1CCO[C@H](OC)C1 878968512 583416202 /nfs/dbraw/zinc/41/62/02/583416202.db2.gz RZABHTUXHBFHCM-QMMMGPOBSA-N 1 2 155.197 -0.076 20 30 ABEDLO C#CC[N@H+]1CCO[C@H](OC)C1 878968512 583416205 /nfs/dbraw/zinc/41/62/05/583416205.db2.gz RZABHTUXHBFHCM-QMMMGPOBSA-N 1 2 155.197 -0.076 20 30 ABEDLO C#CC[N@@H+]1CCO[C@@H](OC)C1 878968511 583416297 /nfs/dbraw/zinc/41/62/97/583416297.db2.gz RZABHTUXHBFHCM-MRVPVSSYSA-N 1 2 155.197 -0.076 20 30 ABEDLO C#CC[N@H+]1CCO[C@@H](OC)C1 878968511 583416299 /nfs/dbraw/zinc/41/62/99/583416299.db2.gz RZABHTUXHBFHCM-MRVPVSSYSA-N 1 2 155.197 -0.076 20 30 ABEDLO C#CCOCC[N@@H+]1CCO[C@@H](OC)C1 878969634 583416414 /nfs/dbraw/zinc/41/64/14/583416414.db2.gz YXGDZKUDTJGZIL-SNVBAGLBSA-N 1 2 199.250 -0.059 20 30 ABEDLO C#CCOCC[N@H+]1CCO[C@@H](OC)C1 878969634 583416416 /nfs/dbraw/zinc/41/64/16/583416416.db2.gz YXGDZKUDTJGZIL-SNVBAGLBSA-N 1 2 199.250 -0.059 20 30 ABEDLO C#CCOCC[N@@H+]1CCO[C@H](OC)C1 878969633 583416538 /nfs/dbraw/zinc/41/65/38/583416538.db2.gz YXGDZKUDTJGZIL-JTQLQIEISA-N 1 2 199.250 -0.059 20 30 ABEDLO C#CCOCC[N@H+]1CCO[C@H](OC)C1 878969633 583416539 /nfs/dbraw/zinc/41/65/39/583416539.db2.gz YXGDZKUDTJGZIL-JTQLQIEISA-N 1 2 199.250 -0.059 20 30 ABEDLO CC#CC[N@H+](C)CCS(N)(=O)=O 880082857 583425199 /nfs/dbraw/zinc/42/51/99/583425199.db2.gz QGLCKFOUOIWLFI-UHFFFAOYSA-N 1 2 190.268 -0.770 20 30 ABEDLO CC#CC[N@@H+](C)CCS(N)(=O)=O 880082857 583425201 /nfs/dbraw/zinc/42/52/01/583425201.db2.gz QGLCKFOUOIWLFI-UHFFFAOYSA-N 1 2 190.268 -0.770 20 30 ABEDLO C#CCOCCO[NH+]=C(N)CO 883013396 583460748 /nfs/dbraw/zinc/46/07/48/583460748.db2.gz NDIDTRHEMDVYFA-UHFFFAOYSA-N 1 2 172.184 -0.873 20 30 ABEDLO CON=CC(=O)NCc1cn(C)c[nH+]1 890107710 583512428 /nfs/dbraw/zinc/51/24/28/583512428.db2.gz PKKDRCKYJPBXPR-UHFFFAOYSA-N 1 2 196.210 -0.332 20 30 ABEDLO C=C[C@@H](O)C(=O)NCc1cn(C)c[nH+]1 890106535 583512729 /nfs/dbraw/zinc/51/27/29/583512729.db2.gz BYMHAEOEDPEDAK-MRVPVSSYSA-N 1 2 195.222 -0.417 20 30 ABEDLO C=C[C@H](O)C(=O)NCc1cn(C)c[nH+]1 890106536 583512898 /nfs/dbraw/zinc/51/28/98/583512898.db2.gz BYMHAEOEDPEDAK-QMMMGPOBSA-N 1 2 195.222 -0.417 20 30 ABEDLO C#CC[N@@H+]1CCCC[C@H]1C(=O)NO 306445409 491051233 /nfs/dbraw/zinc/05/12/33/491051233.db2.gz SPQGIZZYFNQZBB-QMMMGPOBSA-N 1 2 182.223 -0.021 20 30 ABEDLO C#CC[N@@H+]1CCCC[C@@H]1C(=O)NO 306445407 491051302 /nfs/dbraw/zinc/05/13/02/491051302.db2.gz SPQGIZZYFNQZBB-MRVPVSSYSA-N 1 2 182.223 -0.021 20 30 ABEDLO COCC#CC[N@H+](C)CC(N)=O 307982441 491074520 /nfs/dbraw/zinc/07/45/20/491074520.db2.gz PNRATBBRNCOVKM-UHFFFAOYSA-N 1 2 170.212 -0.947 20 30 ABEDLO COCC#CC[N@@H+](C)CC(N)=O 307982441 491074521 /nfs/dbraw/zinc/07/45/21/491074521.db2.gz PNRATBBRNCOVKM-UHFFFAOYSA-N 1 2 170.212 -0.947 20 30 ABEDLO C=CC[N@@H+](C)Cc1nc(=O)[nH][nH]1 308139033 491080026 /nfs/dbraw/zinc/08/00/26/491080026.db2.gz GBLNPJCTZPYCRD-UHFFFAOYSA-N 1 2 168.200 -0.284 20 30 ABEDLO C=CC[N@H+](C)Cc1nc(=O)[nH][nH]1 308139033 491080027 /nfs/dbraw/zinc/08/00/27/491080027.db2.gz GBLNPJCTZPYCRD-UHFFFAOYSA-N 1 2 168.200 -0.284 20 30 ABEDLO C=CCNC(=O)C[NH2+]Cc1ncc[nH]1 308544874 491110985 /nfs/dbraw/zinc/11/09/85/491110985.db2.gz VPSLAUPGQVLORM-UHFFFAOYSA-N 1 2 194.238 -0.199 20 30 ABEDLO O=C(NO)[C@@H]1CCn2cc[nH+]c2C1 306241449 1188797110 /nfs/dbraw/zinc/79/71/10/1188797110.db2.gz RGLQIBGDPQVKGV-ZCFIWIBFSA-N 1 2 181.195 -0.049 20 30 ABEDLO O=C(NO)[C@H]1CCn2cc[nH+]c2C1 306241446 1188797147 /nfs/dbraw/zinc/79/71/47/1188797147.db2.gz RGLQIBGDPQVKGV-LURJTMIESA-N 1 2 181.195 -0.049 20 30 ABEDLO CC[NH+]1CC(NC(=O)[C@H](C)C#N)C1 307155356 1188805964 /nfs/dbraw/zinc/80/59/64/1188805964.db2.gz MDTPSZMHNCBZNZ-SSDOTTSWSA-N 1 2 181.239 -0.034 20 30 ABEDLO CC[NH+]1CC(NC(=O)[C@@H](C)C#N)C1 307155358 1188806015 /nfs/dbraw/zinc/80/60/15/1188806015.db2.gz MDTPSZMHNCBZNZ-ZETCQYMHSA-N 1 2 181.239 -0.034 20 30 ABEDLO N#CC1(C[NH2+]C2(C(N)=O)CC2)CC1 308424777 1188812093 /nfs/dbraw/zinc/81/20/93/1188812093.db2.gz VTWGBVGSLWCBPG-UHFFFAOYSA-N 1 2 179.223 -0.102 20 30 ABEDLO CC[N@H+](CCC#N)C[C@H](O)CO 169031016 697678109 /nfs/dbraw/zinc/67/81/09/697678109.db2.gz ODWIGBOFSSUTPQ-QMMMGPOBSA-N 1 2 172.228 -0.425 20 30 ABEDLO CC[N@@H+](CCC#N)C[C@H](O)CO 169031016 697678110 /nfs/dbraw/zinc/67/81/10/697678110.db2.gz ODWIGBOFSSUTPQ-QMMMGPOBSA-N 1 2 172.228 -0.425 20 30 ABEDLO C[N@H+](CCC#N)C[C@H](O)CO 169029518 697678215 /nfs/dbraw/zinc/67/82/15/697678215.db2.gz DMMKBSULUYFDCT-ZETCQYMHSA-N 1 2 158.201 -0.815 20 30 ABEDLO C[N@@H+](CCC#N)C[C@H](O)CO 169029518 697678217 /nfs/dbraw/zinc/67/82/17/697678217.db2.gz DMMKBSULUYFDCT-ZETCQYMHSA-N 1 2 158.201 -0.815 20 30 ABEDLO COC(=O)N1CC([NH2+]CCC#N)C1 259959895 697718097 /nfs/dbraw/zinc/71/80/97/697718097.db2.gz GHMGKTNCVJLTFO-UHFFFAOYSA-N 1 2 183.211 -0.060 20 30 ABEDLO C#C[C@H](C)[NH2+]Cc1cnn(C)n1 306708725 697732095 /nfs/dbraw/zinc/73/20/95/697732095.db2.gz LEYYHHAXYIGBGA-ZETCQYMHSA-N 1 2 164.212 -0.074 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)NC(=O)NC 307212984 697738843 /nfs/dbraw/zinc/73/88/43/697738843.db2.gz WMQCIBFVVVHZAA-UHFFFAOYSA-N 1 2 183.211 -0.993 20 30 ABEDLO C#CC[N@H+](C)CC(=O)NC(=O)NC 307212984 697738846 /nfs/dbraw/zinc/73/88/46/697738846.db2.gz WMQCIBFVVVHZAA-UHFFFAOYSA-N 1 2 183.211 -0.993 20 30 ABEDLO C#C[C@H](C)[N@H+](C)CCS(N)(=O)=O 379319516 697813358 /nfs/dbraw/zinc/81/33/58/697813358.db2.gz QYBWXFXCMBPWKA-ZETCQYMHSA-N 1 2 190.268 -0.772 20 30 ABEDLO C#C[C@H](C)[N@@H+](C)CCS(N)(=O)=O 379319516 697813363 /nfs/dbraw/zinc/81/33/63/697813363.db2.gz QYBWXFXCMBPWKA-ZETCQYMHSA-N 1 2 190.268 -0.772 20 30 ABEDLO C#C[C@@H](C)[N@H+](C)CCS(N)(=O)=O 379319515 697813519 /nfs/dbraw/zinc/81/35/19/697813519.db2.gz QYBWXFXCMBPWKA-SSDOTTSWSA-N 1 2 190.268 -0.772 20 30 ABEDLO C#C[C@@H](C)[N@@H+](C)CCS(N)(=O)=O 379319515 697813521 /nfs/dbraw/zinc/81/35/21/697813521.db2.gz QYBWXFXCMBPWKA-SSDOTTSWSA-N 1 2 190.268 -0.772 20 30 ABEDLO C#CC[N@@H+](CCOC)[C@H](C)C(N)=O 379418543 697893183 /nfs/dbraw/zinc/89/31/83/697893183.db2.gz WFDVGXCNPOKQLH-MRVPVSSYSA-N 1 2 184.239 -0.558 20 30 ABEDLO C#CC[N@H+](CCOC)[C@H](C)C(N)=O 379418543 697893190 /nfs/dbraw/zinc/89/31/90/697893190.db2.gz WFDVGXCNPOKQLH-MRVPVSSYSA-N 1 2 184.239 -0.558 20 30 ABEDLO C#CC[N@@H+](CCOC)[C@@H](C)C(N)=O 379418544 697893694 /nfs/dbraw/zinc/89/36/94/697893694.db2.gz WFDVGXCNPOKQLH-QMMMGPOBSA-N 1 2 184.239 -0.558 20 30 ABEDLO C#CC[N@H+](CCOC)[C@@H](C)C(N)=O 379418544 697893699 /nfs/dbraw/zinc/89/36/99/697893699.db2.gz WFDVGXCNPOKQLH-QMMMGPOBSA-N 1 2 184.239 -0.558 20 30 ABEDLO C#CCNC(=O)C[N@@H+](C)CC#CC 382413806 697924081 /nfs/dbraw/zinc/92/40/81/697924081.db2.gz VIXWMUVHZNGLIR-UHFFFAOYSA-N 1 2 178.235 -0.309 20 30 ABEDLO C#CCNC(=O)C[N@H+](C)CC#CC 382413806 697924084 /nfs/dbraw/zinc/92/40/84/697924084.db2.gz VIXWMUVHZNGLIR-UHFFFAOYSA-N 1 2 178.235 -0.309 20 30 ABEDLO C#CC[NH+]1CCN(CC(=O)OC)CC1 383654281 697926821 /nfs/dbraw/zinc/92/68/21/697926821.db2.gz QTGVJTUAOURXAD-UHFFFAOYSA-N 1 2 196.250 -0.590 20 30 ABEDLO C#CC[N@H+](CC)CCS(N)(=O)=O 388516410 697972464 /nfs/dbraw/zinc/97/24/64/697972464.db2.gz UTAFDAMQUVKSMR-UHFFFAOYSA-N 1 2 190.268 -0.770 20 30 ABEDLO C#CC[N@@H+](CC)CCS(N)(=O)=O 388516410 697972467 /nfs/dbraw/zinc/97/24/67/697972467.db2.gz UTAFDAMQUVKSMR-UHFFFAOYSA-N 1 2 190.268 -0.770 20 30 ABEDLO C#CCNC(=O)C[NH2+][C@H](C)CC#N 388675123 697986804 /nfs/dbraw/zinc/98/68/04/697986804.db2.gz YUACWLIPGJVEJK-MRVPVSSYSA-N 1 2 179.223 -0.372 20 30 ABEDLO C#CCNC(=O)C[NH2+][C@@H](C)CC#N 388675125 697986835 /nfs/dbraw/zinc/98/68/35/697986835.db2.gz YUACWLIPGJVEJK-QMMMGPOBSA-N 1 2 179.223 -0.372 20 30 ABEDLO C#CC[N@@H+](CC)Cc1nc(=O)n(C)[nH]1 754052929 698085685 /nfs/dbraw/zinc/08/56/85/698085685.db2.gz VGRQPLZLYVTKBF-UHFFFAOYSA-N 1 2 194.238 -0.437 20 30 ABEDLO C#CC[N@H+](CC)Cc1nc(=O)n(C)[nH]1 754052929 698085690 /nfs/dbraw/zinc/08/56/90/698085690.db2.gz VGRQPLZLYVTKBF-UHFFFAOYSA-N 1 2 194.238 -0.437 20 30 ABEDLO C#CCN1CC[N@H+](CC#C)[C@H](CO)C1 886374568 698148998 /nfs/dbraw/zinc/14/89/98/698148998.db2.gz GFZQOOXYFQRLSF-NSHDSACASA-N 1 2 192.262 -0.769 20 30 ABEDLO C#CCN1CC[N@@H+](CC#C)[C@H](CO)C1 886374568 698149001 /nfs/dbraw/zinc/14/90/01/698149001.db2.gz GFZQOOXYFQRLSF-NSHDSACASA-N 1 2 192.262 -0.769 20 30 ABEDLO C#CCN1CC[N@@H+](CC#C)C[C@H]1CO 886374568 698149003 /nfs/dbraw/zinc/14/90/03/698149003.db2.gz GFZQOOXYFQRLSF-NSHDSACASA-N 1 2 192.262 -0.769 20 30 ABEDLO C#CCN1CC[N@H+](CC#C)C[C@H]1CO 886374568 698149005 /nfs/dbraw/zinc/14/90/05/698149005.db2.gz GFZQOOXYFQRLSF-NSHDSACASA-N 1 2 192.262 -0.769 20 30 ABEDLO C#CCN1CC[N@H+](CC#C)[C@@H](CO)C1 886374567 698149011 /nfs/dbraw/zinc/14/90/11/698149011.db2.gz GFZQOOXYFQRLSF-LLVKDONJSA-N 1 2 192.262 -0.769 20 30 ABEDLO C#CCN1CC[N@@H+](CC#C)[C@@H](CO)C1 886374567 698149015 /nfs/dbraw/zinc/14/90/15/698149015.db2.gz GFZQOOXYFQRLSF-LLVKDONJSA-N 1 2 192.262 -0.769 20 30 ABEDLO C#CCN1CC[N@@H+](CC#C)C[C@@H]1CO 886374567 698149018 /nfs/dbraw/zinc/14/90/18/698149018.db2.gz GFZQOOXYFQRLSF-LLVKDONJSA-N 1 2 192.262 -0.769 20 30 ABEDLO C#CCN1CC[N@H+](CC#C)C[C@@H]1CO 886374567 698149021 /nfs/dbraw/zinc/14/90/21/698149021.db2.gz GFZQOOXYFQRLSF-LLVKDONJSA-N 1 2 192.262 -0.769 20 30 ABEDLO C#CC1(O)C[NH+](CCCOC)C1 934445483 698185788 /nfs/dbraw/zinc/18/57/88/698185788.db2.gz XZRQRHXURZMZNE-UHFFFAOYSA-N 1 2 169.224 -0.297 20 30 ABEDLO C#CC1(O)C[NH+](CCC(C)(C)O)C1 934447648 698185831 /nfs/dbraw/zinc/18/58/31/698185831.db2.gz NWKUBBNXLGVUGM-UHFFFAOYSA-N 1 2 183.251 -0.173 20 30 ABEDLO C#CC1(O)C[NH+](CC[C@H](C)O)C1 934448182 698185958 /nfs/dbraw/zinc/18/59/58/698185958.db2.gz IKJRPXQNPPMXPW-QMMMGPOBSA-N 1 2 169.224 -0.563 20 30 ABEDLO C#CC1(O)C[NH+](CC2(O)CCC2)C1 934447046 698185877 /nfs/dbraw/zinc/18/58/77/698185877.db2.gz KZVBWKUKZFBPSN-UHFFFAOYSA-N 1 2 181.235 -0.419 20 30 ABEDLO C#CC1(O)C[NH+](CC[C@@H](C)O)C1 934448180 698186042 /nfs/dbraw/zinc/18/60/42/698186042.db2.gz IKJRPXQNPPMXPW-MRVPVSSYSA-N 1 2 169.224 -0.563 20 30 ABEDLO C#CC1(O)C[NH+](CCC2(O)CCC2)C1 934450881 698186412 /nfs/dbraw/zinc/18/64/12/698186412.db2.gz VGNZPGLYANERSD-UHFFFAOYSA-N 1 2 195.262 -0.029 20 30 ABEDLO C#CC1(O)CN(CCn2cc[nH+]c2)C1 934450316 698186487 /nfs/dbraw/zinc/18/64/87/698186487.db2.gz XSAOKFNABYHROQ-UHFFFAOYSA-N 1 2 191.234 -0.437 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)NC 41636175 343235568 /nfs/dbraw/zinc/23/55/68/343235568.db2.gz VMCLFRHAPRYTLO-UHFFFAOYSA-N 1 2 140.186 -0.703 20 30 ABEDLO C#CC[N@H+](C)CC(=O)NC 41636175 343235569 /nfs/dbraw/zinc/23/55/69/343235569.db2.gz VMCLFRHAPRYTLO-UHFFFAOYSA-N 1 2 140.186 -0.703 20 30 ABEDLO Cn1cc[nH+]c1CNC(=O)CC#N 71276170 343552024 /nfs/dbraw/zinc/55/20/24/343552024.db2.gz YAERPKLXFNNOHQ-UHFFFAOYSA-N 1 2 178.195 -0.050 20 30 ABEDLO C=CCOC[C@@H]([NH3+])C(=O)OC 98210195 166196106 /nfs/dbraw/zinc/19/61/06/166196106.db2.gz YKEASFMCZHULKF-ZCFIWIBFSA-N 1 2 159.185 -0.311 20 30 ABEDLO C=CCOC[C@H]([NH3+])C(=O)OC 39058129 166196153 /nfs/dbraw/zinc/19/61/53/166196153.db2.gz YKEASFMCZHULKF-LURJTMIESA-N 1 2 159.185 -0.311 20 30 ABEDLO C[N@H+](CCC#N)CC(C)(CO)CO 133728280 343925667 /nfs/dbraw/zinc/92/56/67/343925667.db2.gz IHNJTKBQNWKYSO-UHFFFAOYSA-N 1 2 186.255 -0.177 20 30 ABEDLO C[N@@H+](CCC#N)CC(C)(CO)CO 133728280 343925668 /nfs/dbraw/zinc/92/56/68/343925668.db2.gz IHNJTKBQNWKYSO-UHFFFAOYSA-N 1 2 186.255 -0.177 20 30 ABEDLO COCC[C@@H]([NH3+])C#N 62444542 168173747 /nfs/dbraw/zinc/17/37/47/168173747.db2.gz YHGPQUBSJFECHI-RXMQYKEDSA-N 1 2 114.148 -0.126 20 30 in-vitro ABEDLO COCC[C@H]([NH3+])C#N 62444540 168174645 /nfs/dbraw/zinc/17/46/45/168174645.db2.gz YHGPQUBSJFECHI-YFKPBYRVSA-N 1 2 114.148 -0.126 20 30 in-vitro ABEDLO C[C@@H](C#N)C(=O)N1CC[NH+](C)CC1 44808751 168317446 /nfs/dbraw/zinc/31/74/46/168317446.db2.gz NRILIBOQGKGQPZ-QMMMGPOBSA-N 1 2 181.239 -0.080 20 30 ABEDLO C[C@@H](C(N)=O)[N@@H+](C)C[C@@H](C)C#N 42324621 168329320 /nfs/dbraw/zinc/32/93/20/168329320.db2.gz VHZNHOZFTMZOBC-BQBZGAKWSA-N 1 2 169.228 -0.048 20 30 ABEDLO C[C@@H](C(N)=O)[N@H+](C)C[C@@H](C)C#N 42324621 168329322 /nfs/dbraw/zinc/32/93/22/168329322.db2.gz VHZNHOZFTMZOBC-BQBZGAKWSA-N 1 2 169.228 -0.048 20 30 ABEDLO C[C@@H](CC#N)[NH2+]CC(N)=O 37871299 168333017 /nfs/dbraw/zinc/33/30/17/168333017.db2.gz CSEZWJMHQCVWON-YFKPBYRVSA-N 1 2 141.174 -0.637 20 30 ABEDLO C[C@@H](CC#N)[NH2+][C@H](C)C(N)=O 37871467 168333799 /nfs/dbraw/zinc/33/37/99/168333799.db2.gz JCFTYZBUKDHPFX-NTSWFWBYSA-N 1 2 155.201 -0.248 20 30 ABEDLO C[C@@H](CC#N)[NH2+]CC(=O)N(C)C 37871387 168334050 /nfs/dbraw/zinc/33/40/50/168334050.db2.gz AIILJFXHNLHTHX-ZETCQYMHSA-N 1 2 169.228 -0.034 20 30 ABEDLO C[C@@H](CC#N)[NH2+][C@@H](C)C(N)=O 37871465 168334581 /nfs/dbraw/zinc/33/45/81/168334581.db2.gz JCFTYZBUKDHPFX-WDSKDSINSA-N 1 2 155.201 -0.248 20 30 ABEDLO C[C@@H]([NH2+]CCC#N)C(=O)N(C)C 42213581 168381416 /nfs/dbraw/zinc/38/14/16/168381416.db2.gz ZXWMHTFMQFZEJQ-SSDOTTSWSA-N 1 2 169.228 -0.034 20 30 ABEDLO C[C@H](CC#N)[NH2+]CC(N)=O 37871300 168519933 /nfs/dbraw/zinc/51/99/33/168519933.db2.gz CSEZWJMHQCVWON-RXMQYKEDSA-N 1 2 141.174 -0.637 20 30 ABEDLO Cn1cc[nH+]c1CCNC(=O)CC#N 45136832 169050858 /nfs/dbraw/zinc/05/08/58/169050858.db2.gz KNGHAJOCMBUEOY-UHFFFAOYSA-N 1 2 192.222 -0.008 20 30 ABEDLO N#Cc1n[nH]c2c1C[NH2+]C2 24408473 169114404 /nfs/dbraw/zinc/11/44/04/169114404.db2.gz GXRFEMQOAFBHDQ-UHFFFAOYSA-N 1 2 134.142 -0.115 20 30 ABEDLO N#Cc1nnc2n1CC[NH2+]C2 24541126 169131262 /nfs/dbraw/zinc/13/12/62/169131262.db2.gz XODJNKKDLCFEHF-UHFFFAOYSA-N 1 2 149.157 -0.747 20 30 ABEDLO NC(=[NH2+])Nc1ccncc1 13436465 169167381 /nfs/dbraw/zinc/16/73/81/169167381.db2.gz KYWBDNUGPOARAZ-UHFFFAOYSA-N 1 2 136.158 -0.014 20 30 ABEDLO NC(=[NH2+])Nc1[nH]cnc1[N+](=O)[O-] 39133211 169167759 /nfs/dbraw/zinc/16/77/59/169167759.db2.gz WQUZHUKQQZMTLF-UHFFFAOYSA-N 1 2 170.132 -0.777 20 30 ABEDLO NC(=[NH2+])Nc1ncccn1 13436468 169168072 /nfs/dbraw/zinc/16/80/72/169168072.db2.gz FRQBQBUHPNYTGS-UHFFFAOYSA-N 1 2 137.146 -0.619 20 30 in-vitro ABEDLO N#CCCC[N@@H+]1CCNC(=O)C1 19479831 171183509 /nfs/dbraw/zinc/18/35/09/171183509.db2.gz LSMZESGGFMFTOX-UHFFFAOYSA-N 1 2 167.212 -0.278 20 30 ABEDLO N#CCCC[N@H+]1CCNC(=O)C1 19479831 171183510 /nfs/dbraw/zinc/18/35/10/171183510.db2.gz LSMZESGGFMFTOX-UHFFFAOYSA-N 1 2 167.212 -0.278 20 30 ABEDLO C[C@@]1(C(N)=O)CC[N@H+](CC#N)C1 235397599 344748069 /nfs/dbraw/zinc/74/80/69/344748069.db2.gz OKVMNSDDGUSIGM-MRVPVSSYSA-N 1 2 167.212 -0.293 20 30 ABEDLO C[C@@]1(C(N)=O)CC[N@@H+](CC#N)C1 235397599 344748070 /nfs/dbraw/zinc/74/80/70/344748070.db2.gz OKVMNSDDGUSIGM-MRVPVSSYSA-N 1 2 167.212 -0.293 20 30 ABEDLO C[C@@H](C#N)C[N@H+](C)[C@H](C)C(N)=O 251135449 344848119 /nfs/dbraw/zinc/84/81/19/344848119.db2.gz VHZNHOZFTMZOBC-NKWVEPMBSA-N 1 2 169.228 -0.048 20 30 ABEDLO C[C@@H](C#N)C[N@@H+](C)[C@H](C)C(N)=O 251135449 344848120 /nfs/dbraw/zinc/84/81/20/344848120.db2.gz VHZNHOZFTMZOBC-NKWVEPMBSA-N 1 2 169.228 -0.048 20 30 ABEDLO C[C@H](C#N)C[N@H+](C)[C@H](C)C(N)=O 251135451 344848166 /nfs/dbraw/zinc/84/81/66/344848166.db2.gz VHZNHOZFTMZOBC-RNFRBKRXSA-N 1 2 169.228 -0.048 20 30 ABEDLO C[C@H](C#N)C[N@@H+](C)[C@H](C)C(N)=O 251135451 344848167 /nfs/dbraw/zinc/84/81/67/344848167.db2.gz VHZNHOZFTMZOBC-RNFRBKRXSA-N 1 2 169.228 -0.048 20 30 ABEDLO COCC(=O)N[C@@](C)(C#N)C[NH+](C)C 589826949 346773258 /nfs/dbraw/zinc/77/32/58/346773258.db2.gz JHGXKQDIVRMSMB-VIFPVBQESA-N 1 2 199.254 -0.407 20 30 ABEDLO CC#CC[NH+]1CCN(CC(N)=O)CC1 607727816 346992704 /nfs/dbraw/zinc/99/27/04/346992704.db2.gz LDMWBZVZLYBWAW-UHFFFAOYSA-N 1 2 195.266 -0.887 20 30 ABEDLO C=C[C@@H](O)C(=O)NCc1[nH]c[nH+]c1C 611794488 347042381 /nfs/dbraw/zinc/04/23/81/347042381.db2.gz JBMJXILIQUEKIH-MRVPVSSYSA-N 1 2 195.222 -0.119 20 30 ABEDLO CC#CCC[N@H+]1CCNC(=O)C1 335494087 352100512 /nfs/dbraw/zinc/10/05/12/352100512.db2.gz SSUWMWXJUQQZHF-UHFFFAOYSA-N 1 2 166.224 -0.168 20 30 ABEDLO CC#CC[N@H+]1CC(=O)N[C@@H](C)C1 336236483 352130879 /nfs/dbraw/zinc/13/08/79/352130879.db2.gz ODPBWOVNNMTODM-QMMMGPOBSA-N 1 2 166.224 -0.170 20 30 ABEDLO CC#CC[N@@H+]1CC(=O)N[C@@H](C)C1 336236483 352130880 /nfs/dbraw/zinc/13/08/80/352130880.db2.gz ODPBWOVNNMTODM-QMMMGPOBSA-N 1 2 166.224 -0.170 20 30 ABEDLO C[N@H+](CCC#N)CCN1CCNC1=O 19834223 343061977 /nfs/dbraw/zinc/06/19/77/343061977.db2.gz VKHWUMUDIQNQKB-UHFFFAOYSA-N 1 2 196.254 -0.143 20 30 ABEDLO C[N@@H+](CCC#N)CCN1CCNC1=O 19834223 343061980 /nfs/dbraw/zinc/06/19/80/343061980.db2.gz VKHWUMUDIQNQKB-UHFFFAOYSA-N 1 2 196.254 -0.143 20 30 ABEDLO N#CCC[N@H+]1CCC[C@H]1C(N)=O 20294736 343071188 /nfs/dbraw/zinc/07/11/88/343071188.db2.gz COSDJSNPIAWKJJ-ZETCQYMHSA-N 1 2 167.212 -0.150 20 30 ABEDLO N#CCC[N@@H+]1CCC[C@H]1C(N)=O 20294736 343071191 /nfs/dbraw/zinc/07/11/91/343071191.db2.gz COSDJSNPIAWKJJ-ZETCQYMHSA-N 1 2 167.212 -0.150 20 30 ABEDLO N#CCC(=O)N1CC[NH+](CCO)CC1 36231530 343142178 /nfs/dbraw/zinc/14/21/78/343142178.db2.gz AODPMINRVKXUEM-UHFFFAOYSA-N 1 2 197.238 -0.963 20 30 ABEDLO CC[C@@H](CC#N)[NH2+]CC(N)=O 36680281 343148092 /nfs/dbraw/zinc/14/80/92/343148092.db2.gz IUIQBSFASMQBRK-LURJTMIESA-N 1 2 155.201 -0.246 20 30 ABEDLO CC[C@H](CC#N)[NH2+]CC(N)=O 36680283 343148227 /nfs/dbraw/zinc/14/82/27/343148227.db2.gz IUIQBSFASMQBRK-ZCFIWIBFSA-N 1 2 155.201 -0.246 20 30 ABEDLO C[C@H](CC#N)[NH2+]CC(=O)N(C)C 37871388 343179404 /nfs/dbraw/zinc/17/94/04/343179404.db2.gz AIILJFXHNLHTHX-SSDOTTSWSA-N 1 2 169.228 -0.034 20 30 ABEDLO C[N@@H+](CCC#N)CCOCCO 41043110 343226331 /nfs/dbraw/zinc/22/63/31/343226331.db2.gz VEPWGMKNZIAILM-UHFFFAOYSA-N 1 2 172.228 -0.159 20 30 ABEDLO C[N@H+](CCC#N)CCOCCO 41043110 343226334 /nfs/dbraw/zinc/22/63/34/343226334.db2.gz VEPWGMKNZIAILM-UHFFFAOYSA-N 1 2 172.228 -0.159 20 30 ABEDLO C[C@H](C#N)C[N@H+](C)[C@@H](C)C(N)=O 42324618 343239984 /nfs/dbraw/zinc/23/99/84/343239984.db2.gz VHZNHOZFTMZOBC-RQJHMYQMSA-N 1 2 169.228 -0.048 20 30 ABEDLO C[C@H](C#N)C[N@@H+](C)[C@@H](C)C(N)=O 42324618 343239986 /nfs/dbraw/zinc/23/99/86/343239986.db2.gz VHZNHOZFTMZOBC-RQJHMYQMSA-N 1 2 169.228 -0.048 20 30 ABEDLO C[C@H](C#N)C(=O)N1CC[NH+](C)CC1 44808752 343269451 /nfs/dbraw/zinc/26/94/51/343269451.db2.gz NRILIBOQGKGQPZ-MRVPVSSYSA-N 1 2 181.239 -0.080 20 30 ABEDLO C#CCC[N@H+]1CCNC(=O)C1 70159397 343475635 /nfs/dbraw/zinc/47/56/35/343475635.db2.gz RBRVRBGKCNOUTF-UHFFFAOYSA-N 1 2 152.197 -0.559 20 30 ABEDLO C#CCC[N@@H+]1CCNC(=O)C1 70159397 343475632 /nfs/dbraw/zinc/47/56/32/343475632.db2.gz RBRVRBGKCNOUTF-UHFFFAOYSA-N 1 2 152.197 -0.559 20 30 ABEDLO N#CC1CC[NH+](CC(N)=O)CC1 70212639 343479496 /nfs/dbraw/zinc/47/94/96/343479496.db2.gz UVAGHXGMIHVLGK-UHFFFAOYSA-N 1 2 167.212 -0.293 20 30 ABEDLO COCC[N@H+](CCO)CCC#N 70844940 343537756 /nfs/dbraw/zinc/53/77/56/343537756.db2.gz NTJRVCMMGJKLJT-UHFFFAOYSA-N 1 2 172.228 -0.159 20 30 ABEDLO COCC[N@@H+](CCO)CCC#N 70844940 343537758 /nfs/dbraw/zinc/53/77/58/343537758.db2.gz NTJRVCMMGJKLJT-UHFFFAOYSA-N 1 2 172.228 -0.159 20 30 ABEDLO CN1C(=O)CC[C@H]([NH2+]CCC#N)C1=O 84407001 343635700 /nfs/dbraw/zinc/63/57/00/343635700.db2.gz VHPPFXREKMUXHM-ZETCQYMHSA-N 1 2 195.222 -0.363 20 30 ABEDLO CN1C(=O)CC[C@@H]([NH2+]CCC#N)C1=O 84407003 343635923 /nfs/dbraw/zinc/63/59/23/343635923.db2.gz VHPPFXREKMUXHM-SSDOTTSWSA-N 1 2 195.222 -0.363 20 30 ABEDLO C=CC[N@@H+]1CCNC(=O)C1 140214362 343999147 /nfs/dbraw/zinc/99/91/47/343999147.db2.gz VSEXCPOOHZBJRE-UHFFFAOYSA-N 1 2 140.186 -0.396 20 30 ABEDLO C=CC[N@H+]1CCNC(=O)C1 140214362 343999150 /nfs/dbraw/zinc/99/91/50/343999150.db2.gz VSEXCPOOHZBJRE-UHFFFAOYSA-N 1 2 140.186 -0.396 20 30 ABEDLO N#CCC[N@@H+](CCO)CCCO 140303242 343999423 /nfs/dbraw/zinc/99/94/23/343999423.db2.gz DKSYPWAZIAGGGU-UHFFFAOYSA-N 1 2 172.228 -0.423 20 30 ABEDLO N#CCC[N@H+](CCO)CCCO 140303242 343999425 /nfs/dbraw/zinc/99/94/25/343999425.db2.gz DKSYPWAZIAGGGU-UHFFFAOYSA-N 1 2 172.228 -0.423 20 30 ABEDLO N#CCCC[N@H+]1CCOC[C@H]1CO 159084847 344138973 /nfs/dbraw/zinc/13/89/73/344138973.db2.gz ABQFQXNIBYALAH-SECBINFHSA-N 1 2 184.239 -0.017 20 30 ABEDLO N#CCCC[N@@H+]1CCOC[C@H]1CO 159084847 344138974 /nfs/dbraw/zinc/13/89/74/344138974.db2.gz ABQFQXNIBYALAH-SECBINFHSA-N 1 2 184.239 -0.017 20 30 ABEDLO C#CC[N@H+]1CCOC[C@H]1CO 159231285 344140630 /nfs/dbraw/zinc/14/06/30/344140630.db2.gz MRFWDHBXGSXALN-MRVPVSSYSA-N 1 2 155.197 -0.687 20 30 ABEDLO C#CC[N@@H+]1CCOC[C@H]1CO 159231285 344140633 /nfs/dbraw/zinc/14/06/33/344140633.db2.gz MRFWDHBXGSXALN-MRVPVSSYSA-N 1 2 155.197 -0.687 20 30 ABEDLO C=CC[N@H+]1C[C@H](O)C[C@H]1C(=O)OC 163728669 344227617 /nfs/dbraw/zinc/22/76/17/344227617.db2.gz KKLPKNOHMSRXQB-SFYZADRCSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=CC[N@@H+]1C[C@H](O)C[C@H]1C(=O)OC 163728669 344227621 /nfs/dbraw/zinc/22/76/21/344227621.db2.gz KKLPKNOHMSRXQB-SFYZADRCSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=CC[N@H+]1C[C@H](O)C[C@@H]1C(=O)OC 163728771 344227831 /nfs/dbraw/zinc/22/78/31/344227831.db2.gz KKLPKNOHMSRXQB-HTQZYQBOSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=CC[N@@H+]1C[C@H](O)C[C@@H]1C(=O)OC 163728771 344227834 /nfs/dbraw/zinc/22/78/34/344227834.db2.gz KKLPKNOHMSRXQB-HTQZYQBOSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=CC[N@H+]1C[C@@H](O)C[C@@H]1C(=O)OC 163728584 344228114 /nfs/dbraw/zinc/22/81/14/344228114.db2.gz KKLPKNOHMSRXQB-JGVFFNPUSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=CC[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)OC 163728584 344228117 /nfs/dbraw/zinc/22/81/17/344228117.db2.gz KKLPKNOHMSRXQB-JGVFFNPUSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=CC[N@H+]1C[C@@H](O)C[C@H]1C(=O)OC 163728483 344228121 /nfs/dbraw/zinc/22/81/21/344228121.db2.gz KKLPKNOHMSRXQB-YUMQZZPRSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=CC[N@@H+]1C[C@@H](O)C[C@H]1C(=O)OC 163728483 344228124 /nfs/dbraw/zinc/22/81/24/344228124.db2.gz KKLPKNOHMSRXQB-YUMQZZPRSA-N 1 2 185.223 -0.219 20 30 ABEDLO CC#CC[N@H+]1C[C@H](O)C[C@@H]1C(=O)OC 166339963 344279294 /nfs/dbraw/zinc/27/92/94/344279294.db2.gz OQKODBAAPIDFOD-RKDXNWHRSA-N 1 2 197.234 -0.382 20 30 ABEDLO CC#CC[N@@H+]1C[C@H](O)C[C@@H]1C(=O)OC 166339963 344279296 /nfs/dbraw/zinc/27/92/96/344279296.db2.gz OQKODBAAPIDFOD-RKDXNWHRSA-N 1 2 197.234 -0.382 20 30 ABEDLO CC#CC[N@H+]1C[C@@H](O)C[C@@H]1C(=O)OC 166340096 344279584 /nfs/dbraw/zinc/27/95/84/344279584.db2.gz OQKODBAAPIDFOD-DTWKUNHWSA-N 1 2 197.234 -0.382 20 30 ABEDLO CC#CC[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)OC 166340096 344279585 /nfs/dbraw/zinc/27/95/85/344279585.db2.gz OQKODBAAPIDFOD-DTWKUNHWSA-N 1 2 197.234 -0.382 20 30 ABEDLO C#CC[N@H+]1C[C@H](O)C[C@H]1C(=O)OC 166346452 344279880 /nfs/dbraw/zinc/27/98/80/344279880.db2.gz USWNWYIPSPNGAO-SFYZADRCSA-N 1 2 183.207 -0.772 20 30 ABEDLO C#CC[N@@H+]1C[C@H](O)C[C@H]1C(=O)OC 166346452 344279882 /nfs/dbraw/zinc/27/98/82/344279882.db2.gz USWNWYIPSPNGAO-SFYZADRCSA-N 1 2 183.207 -0.772 20 30 ABEDLO C#C[C@@H](C)[NH2+]Cc1cn(C)nn1 166485165 344282906 /nfs/dbraw/zinc/28/29/06/344282906.db2.gz QKYKTTBCPZVZTB-SSDOTTSWSA-N 1 2 164.212 -0.074 20 30 ABEDLO C#C[C@H](C)[NH2+]Cc1cn(C)nn1 166485040 344283238 /nfs/dbraw/zinc/28/32/38/344283238.db2.gz QKYKTTBCPZVZTB-ZETCQYMHSA-N 1 2 164.212 -0.074 20 30 ABEDLO N#CC[C@@H](O)C[NH+]1CCOCC1 218777295 344416241 /nfs/dbraw/zinc/41/62/41/344416241.db2.gz BRODUTCBVZBJFA-MRVPVSSYSA-N 1 2 170.212 -0.407 20 30 ABEDLO C=CC(=O)[C@H]1COCC[NH2+]1 226430667 344502549 /nfs/dbraw/zinc/50/25/49/344502549.db2.gz OYLAPGPVGWHJMX-ZCFIWIBFSA-N 1 2 141.170 -0.270 20 30 ABEDLO C=CC(=O)[C@@H]1COCC[NH2+]1 226430662 344502716 /nfs/dbraw/zinc/50/27/16/344502716.db2.gz OYLAPGPVGWHJMX-LURJTMIESA-N 1 2 141.170 -0.270 20 30 ABEDLO C#CCC(=O)[C@H]1COCC[NH2+]1 226429118 344502828 /nfs/dbraw/zinc/50/28/28/344502828.db2.gz VYMMSBFNTLIXOG-SSDOTTSWSA-N 1 2 153.181 -0.433 20 30 ABEDLO C#CCC(=O)[C@@H]1COCC[NH2+]1 226429115 344502923 /nfs/dbraw/zinc/50/29/23/344502923.db2.gz VYMMSBFNTLIXOG-ZETCQYMHSA-N 1 2 153.181 -0.433 20 30 ABEDLO CNC(=O)[C@]1(C)CC[N@H+](CC#N)C1 228071781 344556651 /nfs/dbraw/zinc/55/66/51/344556651.db2.gz XRJWCGUGRUHWJL-SECBINFHSA-N 1 2 181.239 -0.032 20 30 ABEDLO CNC(=O)[C@]1(C)CC[N@@H+](CC#N)C1 228071781 344556654 /nfs/dbraw/zinc/55/66/54/344556654.db2.gz XRJWCGUGRUHWJL-SECBINFHSA-N 1 2 181.239 -0.032 20 30 ABEDLO CNC(=O)[C@@]1(C)CC[N@H+](CC#N)C1 228071770 344556780 /nfs/dbraw/zinc/55/67/80/344556780.db2.gz XRJWCGUGRUHWJL-VIFPVBQESA-N 1 2 181.239 -0.032 20 30 ABEDLO CNC(=O)[C@@]1(C)CC[N@@H+](CC#N)C1 228071770 344556782 /nfs/dbraw/zinc/55/67/82/344556782.db2.gz XRJWCGUGRUHWJL-VIFPVBQESA-N 1 2 181.239 -0.032 20 30 ABEDLO CC#CC[N@H+]1C[C@@H](O)C[C@H]1C(=O)OC 228237932 344560621 /nfs/dbraw/zinc/56/06/21/344560621.db2.gz OQKODBAAPIDFOD-IUCAKERBSA-N 1 2 197.234 -0.382 20 30 ABEDLO CC#CC[N@@H+]1C[C@@H](O)C[C@H]1C(=O)OC 228237932 344560623 /nfs/dbraw/zinc/56/06/23/344560623.db2.gz OQKODBAAPIDFOD-IUCAKERBSA-N 1 2 197.234 -0.382 20 30 ABEDLO CC#CC[N@H+]1C[C@H](O)C[C@H]1C(=O)OC 228237924 344560779 /nfs/dbraw/zinc/56/07/79/344560779.db2.gz OQKODBAAPIDFOD-BDAKNGLRSA-N 1 2 197.234 -0.382 20 30 ABEDLO CC#CC[N@@H+]1C[C@H](O)C[C@H]1C(=O)OC 228237924 344560782 /nfs/dbraw/zinc/56/07/82/344560782.db2.gz OQKODBAAPIDFOD-BDAKNGLRSA-N 1 2 197.234 -0.382 20 30 ABEDLO CN1CC[C@@H]([NH2+]CCC#N)C1=O 230264393 344629772 /nfs/dbraw/zinc/62/97/72/344629772.db2.gz XVVWMACXXMUSEK-SSDOTTSWSA-N 1 2 167.212 -0.280 20 30 ABEDLO CN1CC[C@H]([NH2+]CCC#N)C1=O 230264397 344630165 /nfs/dbraw/zinc/63/01/65/344630165.db2.gz XVVWMACXXMUSEK-ZETCQYMHSA-N 1 2 167.212 -0.280 20 30 ABEDLO CC#CC(=O)N1CC[NH+](CCO)CC1 232593004 344684778 /nfs/dbraw/zinc/68/47/78/344684778.db2.gz DWFJLIDJZJNUDO-UHFFFAOYSA-N 1 2 196.250 -0.854 20 30 ABEDLO C[N@@H+]1CCSC[C@@H]1/C(N)=N/O 234311251 344717481 /nfs/dbraw/zinc/71/74/81/344717481.db2.gz FGFKFBQYXXLYKD-RXMQYKEDSA-N 1 2 175.257 -0.220 20 30 ABEDLO C[N@H+]1CCSC[C@@H]1/C(N)=N/O 234311251 344717484 /nfs/dbraw/zinc/71/74/84/344717484.db2.gz FGFKFBQYXXLYKD-RXMQYKEDSA-N 1 2 175.257 -0.220 20 30 ABEDLO C[N@@H+]1CCSC[C@H]1/C(N)=N/O 234347450 344717992 /nfs/dbraw/zinc/71/79/92/344717992.db2.gz FGFKFBQYXXLYKD-YFKPBYRVSA-N 1 2 175.257 -0.220 20 30 ABEDLO C[N@H+]1CCSC[C@H]1/C(N)=N/O 234347450 344717994 /nfs/dbraw/zinc/71/79/94/344717994.db2.gz FGFKFBQYXXLYKD-YFKPBYRVSA-N 1 2 175.257 -0.220 20 30 ABEDLO COC(=O)C#Cc1c[nH+]cn1C 234501851 344721904 /nfs/dbraw/zinc/72/19/04/344721904.db2.gz ZXQKSYMHKIPDAO-UHFFFAOYSA-N 1 2 164.164 -0.055 20 30 ABEDLO C[C@]1(C(N)=O)CC[N@H+](CC#N)C1 235746295 344765195 /nfs/dbraw/zinc/76/51/95/344765195.db2.gz OKVMNSDDGUSIGM-QMMMGPOBSA-N 1 2 167.212 -0.293 20 30 ABEDLO C[C@]1(C(N)=O)CC[N@@H+](CC#N)C1 235746295 344765198 /nfs/dbraw/zinc/76/51/98/344765198.db2.gz OKVMNSDDGUSIGM-QMMMGPOBSA-N 1 2 167.212 -0.293 20 30 ABEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@@H](O)C1 301054126 345035257 /nfs/dbraw/zinc/03/52/57/345035257.db2.gz ZTHIDUMNWJDJTI-HTQZYQBOSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@@H](O)C1 301054126 345035258 /nfs/dbraw/zinc/03/52/58/345035258.db2.gz ZTHIDUMNWJDJTI-HTQZYQBOSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=C[C@H](C(=O)OC)[N@H+](C)CCO 301053385 345035293 /nfs/dbraw/zinc/03/52/93/345035293.db2.gz YAXHIZSJWIBJPR-SSDOTTSWSA-N 1 2 173.212 -0.362 20 30 ABEDLO C=C[C@H](C(=O)OC)[N@@H+](C)CCO 301053385 345035295 /nfs/dbraw/zinc/03/52/95/345035295.db2.gz YAXHIZSJWIBJPR-SSDOTTSWSA-N 1 2 173.212 -0.362 20 30 ABEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@H](O)C1 301054129 345035317 /nfs/dbraw/zinc/03/53/17/345035317.db2.gz ZTHIDUMNWJDJTI-YUMQZZPRSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@H](O)C1 301054129 345035319 /nfs/dbraw/zinc/03/53/19/345035319.db2.gz ZTHIDUMNWJDJTI-YUMQZZPRSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=C[C@@H](C(=O)OC)[N@@H+]1CC[C@@H](O)C1 301054128 345035345 /nfs/dbraw/zinc/03/53/45/345035345.db2.gz ZTHIDUMNWJDJTI-SFYZADRCSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=C[C@@H](C(=O)OC)[N@H+]1CC[C@@H](O)C1 301054128 345035346 /nfs/dbraw/zinc/03/53/46/345035346.db2.gz ZTHIDUMNWJDJTI-SFYZADRCSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=C[C@H](C(=O)OC)[N@@H+]1CC[C@H](O)C1 301054127 345035394 /nfs/dbraw/zinc/03/53/94/345035394.db2.gz ZTHIDUMNWJDJTI-JGVFFNPUSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=C[C@H](C(=O)OC)[N@H+]1CC[C@H](O)C1 301054127 345035398 /nfs/dbraw/zinc/03/53/98/345035398.db2.gz ZTHIDUMNWJDJTI-JGVFFNPUSA-N 1 2 185.223 -0.219 20 30 ABEDLO C=C[C@@H](C(=O)OC)[N@H+](C)CCO 301053386 345035404 /nfs/dbraw/zinc/03/54/04/345035404.db2.gz YAXHIZSJWIBJPR-ZETCQYMHSA-N 1 2 173.212 -0.362 20 30 ABEDLO C=C[C@@H](C(=O)OC)[N@@H+](C)CCO 301053386 345035407 /nfs/dbraw/zinc/03/54/07/345035407.db2.gz YAXHIZSJWIBJPR-ZETCQYMHSA-N 1 2 173.212 -0.362 20 30 ABEDLO N/C(C[NH+]1CCC1)=N\O 306171430 345063354 /nfs/dbraw/zinc/06/33/54/345063354.db2.gz DHDNZQWTSLGPKK-UHFFFAOYSA-N 1 2 129.163 -0.562 20 30 ABEDLO N#CC1(C[N@H+]2C[C@H](O)[C@H](O)C2)CC1 306183610 345074800 /nfs/dbraw/zinc/07/48/00/345074800.db2.gz ZPKZGYUIEBLRFZ-OCAPTIKFSA-N 1 2 182.223 -0.672 20 30 ABEDLO N#CC1(C[N@@H+]2C[C@H](O)[C@H](O)C2)CC1 306183610 345074801 /nfs/dbraw/zinc/07/48/01/345074801.db2.gz ZPKZGYUIEBLRFZ-OCAPTIKFSA-N 1 2 182.223 -0.672 20 30 ABEDLO Cc1[nH]c(C(=O)NCC#N)c[nH+]1 306343950 345218308 /nfs/dbraw/zinc/21/83/08/345218308.db2.gz DEBLVRPSNMRWGQ-UHFFFAOYSA-N 1 2 164.168 -0.029 20 30 ABEDLO C#CC[N@H+]1CC(=O)NCC1(C)C 306546755 345421389 /nfs/dbraw/zinc/42/13/89/345421389.db2.gz IRAMZDBNAPSYNA-UHFFFAOYSA-N 1 2 166.224 -0.170 20 30 ABEDLO C#CC[N@@H+]1CC(=O)NCC1(C)C 306546755 345421391 /nfs/dbraw/zinc/42/13/91/345421391.db2.gz IRAMZDBNAPSYNA-UHFFFAOYSA-N 1 2 166.224 -0.170 20 30 ABEDLO CC#CC[N@H+](C)CC(N)=O 306694657 345551867 /nfs/dbraw/zinc/55/18/67/345551867.db2.gz TXCTYDNVOIZGQI-UHFFFAOYSA-N 1 2 140.186 -0.573 20 30 ABEDLO CC#CC[N@@H+](C)CC(N)=O 306694657 345551869 /nfs/dbraw/zinc/55/18/69/345551869.db2.gz TXCTYDNVOIZGQI-UHFFFAOYSA-N 1 2 140.186 -0.573 20 30 ABEDLO C#CC[N@@H+]1CCO[C@H](C(=O)NC)C1 306717292 345569253 /nfs/dbraw/zinc/56/92/53/345569253.db2.gz VBROHMMYIZGXPD-QMMMGPOBSA-N 1 2 182.223 -0.934 20 30 ABEDLO C#CC[N@H+]1CCO[C@H](C(=O)NC)C1 306717292 345569255 /nfs/dbraw/zinc/56/92/55/345569255.db2.gz VBROHMMYIZGXPD-QMMMGPOBSA-N 1 2 182.223 -0.934 20 30 ABEDLO C#CC[N@@H+]1CCO[C@@H](C(=O)NC)C1 306717291 345569457 /nfs/dbraw/zinc/56/94/57/345569457.db2.gz VBROHMMYIZGXPD-MRVPVSSYSA-N 1 2 182.223 -0.934 20 30 ABEDLO C#CC[N@H+]1CCO[C@@H](C(=O)NC)C1 306717291 345569458 /nfs/dbraw/zinc/56/94/58/345569458.db2.gz VBROHMMYIZGXPD-MRVPVSSYSA-N 1 2 182.223 -0.934 20 30 ABEDLO C#CC[NH+]1CC(NC(C)=O)C1 306857056 345660824 /nfs/dbraw/zinc/66/08/24/345660824.db2.gz XTDGCUYFHDOKNG-UHFFFAOYSA-N 1 2 152.197 -0.560 20 30 ABEDLO CC#CC[N@@H+](C)CC(=O)NC 306927155 345702662 /nfs/dbraw/zinc/70/26/62/345702662.db2.gz SIRWNNKFNDZKKX-UHFFFAOYSA-N 1 2 154.213 -0.313 20 30 ABEDLO CC#CC[N@H+](C)CC(=O)NC 306927155 345702663 /nfs/dbraw/zinc/70/26/63/345702663.db2.gz SIRWNNKFNDZKKX-UHFFFAOYSA-N 1 2 154.213 -0.313 20 30 ABEDLO O=C(CCc1[nH]cc[nH+]1)NO 307143720 345836906 /nfs/dbraw/zinc/83/69/06/345836906.db2.gz LBVOSWOZEWWXLF-UHFFFAOYSA-N 1 2 155.157 -0.152 20 30 ABEDLO C#CCNC(=O)Cc1c[nH+]cn1C 307369789 345999494 /nfs/dbraw/zinc/99/94/94/345999494.db2.gz OKFSCQJFPVLSPQ-UHFFFAOYSA-N 1 2 177.207 -0.288 20 30 ABEDLO C#CC[N@H+]1CCSC[C@@H]1C(N)=O 307511122 346083043 /nfs/dbraw/zinc/08/30/43/346083043.db2.gz DEBDOQUNQMAQDN-SSDOTTSWSA-N 1 2 184.264 -0.478 20 30 ABEDLO C#CC[N@@H+]1CCSC[C@@H]1C(N)=O 307511122 346083044 /nfs/dbraw/zinc/08/30/44/346083044.db2.gz DEBDOQUNQMAQDN-SSDOTTSWSA-N 1 2 184.264 -0.478 20 30 ABEDLO C#CC[N@H+]1CCSC[C@H]1C(N)=O 307511125 346083049 /nfs/dbraw/zinc/08/30/49/346083049.db2.gz DEBDOQUNQMAQDN-ZETCQYMHSA-N 1 2 184.264 -0.478 20 30 ABEDLO C#CC[N@@H+]1CCSC[C@H]1C(N)=O 307511125 346083051 /nfs/dbraw/zinc/08/30/51/346083051.db2.gz DEBDOQUNQMAQDN-ZETCQYMHSA-N 1 2 184.264 -0.478 20 30 ABEDLO C#CC[N@@H+]1CCc2nn[nH]c2C1 307618849 346151291 /nfs/dbraw/zinc/15/12/91/346151291.db2.gz UYDBOVFMKNPXCM-UHFFFAOYSA-N 1 2 162.196 -0.204 20 30 ABEDLO C#CC[N@H+]1CCc2nn[nH]c2C1 307618849 346151292 /nfs/dbraw/zinc/15/12/92/346151292.db2.gz UYDBOVFMKNPXCM-UHFFFAOYSA-N 1 2 162.196 -0.204 20 30 ABEDLO C#CC[N@@H+]1CC(=O)N[C@H](C)C1 307634799 346160387 /nfs/dbraw/zinc/16/03/87/346160387.db2.gz UBGWOYSNLXNYDU-SSDOTTSWSA-N 1 2 152.197 -0.560 20 30 ABEDLO C#CC[N@H+]1CC(=O)N[C@H](C)C1 307634799 346160390 /nfs/dbraw/zinc/16/03/90/346160390.db2.gz UBGWOYSNLXNYDU-SSDOTTSWSA-N 1 2 152.197 -0.560 20 30 ABEDLO C#CC[N@@H+]1CC(=O)N[C@@H](C)C1 307634801 346160425 /nfs/dbraw/zinc/16/04/25/346160425.db2.gz UBGWOYSNLXNYDU-ZETCQYMHSA-N 1 2 152.197 -0.560 20 30 ABEDLO C#CC[N@H+]1CC(=O)N[C@@H](C)C1 307634801 346160428 /nfs/dbraw/zinc/16/04/28/346160428.db2.gz UBGWOYSNLXNYDU-ZETCQYMHSA-N 1 2 152.197 -0.560 20 30 ABEDLO CC#CC[N@@H+]1CCSC[C@H]1C(N)=O 307741817 346213277 /nfs/dbraw/zinc/21/32/77/346213277.db2.gz JNUHVRFSIWFONK-QMMMGPOBSA-N 1 2 198.291 -0.088 20 30 ABEDLO CC#CC[N@H+]1CCSC[C@H]1C(N)=O 307741817 346213280 /nfs/dbraw/zinc/21/32/80/346213280.db2.gz JNUHVRFSIWFONK-QMMMGPOBSA-N 1 2 198.291 -0.088 20 30 ABEDLO CC#CC[N@@H+]1CCSC[C@@H]1C(N)=O 307741816 346213305 /nfs/dbraw/zinc/21/33/05/346213305.db2.gz JNUHVRFSIWFONK-MRVPVSSYSA-N 1 2 198.291 -0.088 20 30 ABEDLO CC#CC[N@H+]1CCSC[C@@H]1C(N)=O 307741816 346213309 /nfs/dbraw/zinc/21/33/09/346213309.db2.gz JNUHVRFSIWFONK-MRVPVSSYSA-N 1 2 198.291 -0.088 20 30 ABEDLO C[C@@H](O)C[N@H+](CCO)CCC#N 379313063 346492631 /nfs/dbraw/zinc/49/26/31/346492631.db2.gz DTHIMUGRGAPIHO-MRVPVSSYSA-N 1 2 172.228 -0.425 20 30 ABEDLO C[C@@H](O)C[N@@H+](CCO)CCC#N 379313063 346492633 /nfs/dbraw/zinc/49/26/33/346492633.db2.gz DTHIMUGRGAPIHO-MRVPVSSYSA-N 1 2 172.228 -0.425 20 30 ABEDLO C[C@H](O)C[N@H+](CCO)CCC#N 379313064 346493335 /nfs/dbraw/zinc/49/33/35/346493335.db2.gz DTHIMUGRGAPIHO-QMMMGPOBSA-N 1 2 172.228 -0.425 20 30 ABEDLO C[C@H](O)C[N@@H+](CCO)CCC#N 379313064 346493337 /nfs/dbraw/zinc/49/33/37/346493337.db2.gz DTHIMUGRGAPIHO-QMMMGPOBSA-N 1 2 172.228 -0.425 20 30 ABEDLO N#CCCOCC[N@@H+]1CCNC(=O)C1 385368818 346543183 /nfs/dbraw/zinc/54/31/83/346543183.db2.gz KDWIRFZGDLEZMX-UHFFFAOYSA-N 1 2 197.238 -0.652 20 30 ABEDLO N#CCCOCC[N@H+]1CCNC(=O)C1 385368818 346543185 /nfs/dbraw/zinc/54/31/85/346543185.db2.gz KDWIRFZGDLEZMX-UHFFFAOYSA-N 1 2 197.238 -0.652 20 30 ABEDLO [NH2+]=C1NOC(=O)C12CCOCC2 584880275 346747157 /nfs/dbraw/zinc/74/71/57/346747157.db2.gz VPDYPMDDRKYBEW-UHFFFAOYSA-N 1 2 170.168 -0.178 20 30 ABEDLO [NH2+]=C1NOC(=O)C12CC2 584880178 346747164 /nfs/dbraw/zinc/74/71/64/346747164.db2.gz CFQBKKQWOBXSLV-UHFFFAOYSA-N 1 2 126.115 -0.195 20 30 ABEDLO COCC(=O)N[C@](C)(C#N)C[NH+](C)C 589826948 346773431 /nfs/dbraw/zinc/77/34/31/346773431.db2.gz JHGXKQDIVRMSMB-SECBINFHSA-N 1 2 199.254 -0.407 20 30 ABEDLO N#CCC1(O)C[NH+](CC2(O)CCC2)C1 591628398 346818255 /nfs/dbraw/zinc/81/82/55/346818255.db2.gz BYYPZNWSQJAXDS-UHFFFAOYSA-N 1 2 196.250 -0.138 20 30 ABEDLO COC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 592147539 346827477 /nfs/dbraw/zinc/82/74/77/346827477.db2.gz PXWRNLSSPAWUKF-SECBINFHSA-N 1 2 198.222 -0.490 20 30 ABEDLO COC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 592147539 346827480 /nfs/dbraw/zinc/82/74/80/346827480.db2.gz PXWRNLSSPAWUKF-SECBINFHSA-N 1 2 198.222 -0.490 20 30 ABEDLO COC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 592147540 346827539 /nfs/dbraw/zinc/82/75/39/346827539.db2.gz PXWRNLSSPAWUKF-VIFPVBQESA-N 1 2 198.222 -0.490 20 30 ABEDLO COC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 592147540 346827541 /nfs/dbraw/zinc/82/75/41/346827541.db2.gz PXWRNLSSPAWUKF-VIFPVBQESA-N 1 2 198.222 -0.490 20 30 ABEDLO COC[C@H]1C[C@@H](O)C[N@@H+]1CCC#N 593065798 346837463 /nfs/dbraw/zinc/83/74/63/346837463.db2.gz DECGYDQREYLZID-RKDXNWHRSA-N 1 2 184.239 -0.018 20 30 ABEDLO COC[C@H]1C[C@@H](O)C[N@H+]1CCC#N 593065798 346837466 /nfs/dbraw/zinc/83/74/66/346837466.db2.gz DECGYDQREYLZID-RKDXNWHRSA-N 1 2 184.239 -0.018 20 30 ABEDLO CNC(=O)CC[NH+]1CC(C)(C#N)C1 593983932 346844034 /nfs/dbraw/zinc/84/40/34/346844034.db2.gz KGDJXRDNHVWITL-UHFFFAOYSA-N 1 2 181.239 -0.032 20 30 ABEDLO CC[C@H](CC#N)[NH2+]CC(=O)NCC#N 594009432 346845147 /nfs/dbraw/zinc/84/51/47/346845147.db2.gz MTEBSYLJJPDLRE-MRVPVSSYSA-N 1 2 194.238 -0.092 20 30 ABEDLO CC[C@@H](CC#N)[NH2+]CC(=O)NCC#N 594009433 346845227 /nfs/dbraw/zinc/84/52/27/346845227.db2.gz MTEBSYLJJPDLRE-QMMMGPOBSA-N 1 2 194.238 -0.092 20 30 ABEDLO N#CC1C[NH+](C[C@@]2(O)CCCOC2)C1 594714601 346850427 /nfs/dbraw/zinc/85/04/27/346850427.db2.gz QIZRWBHKEJEVHS-JTQLQIEISA-N 1 2 196.250 -0.017 20 30 ABEDLO N#CC1C[NH+](C[C@]2(O)CCCOC2)C1 594714606 346850790 /nfs/dbraw/zinc/85/07/90/346850790.db2.gz QIZRWBHKEJEVHS-SNVBAGLBSA-N 1 2 196.250 -0.017 20 30 ABEDLO CN(CCC#N)c1nc(N)[nH+]c(N)n1 599014661 346901320 /nfs/dbraw/zinc/90/13/20/346901320.db2.gz UAUQGRHTJXBODK-UHFFFAOYSA-N 1 2 193.214 -0.953 20 30 ABEDLO CC#CC[NH2+]Cc1cn(CC#N)nn1 600972125 346918334 /nfs/dbraw/zinc/91/83/34/346918334.db2.gz AISFGXIXOBODFB-UHFFFAOYSA-N 1 2 189.222 -0.085 20 30 ABEDLO CNC(=O)NC(=O)C[NH2+][C@H](C)CC#N 602861647 346946177 /nfs/dbraw/zinc/94/61/77/346946177.db2.gz GVNHZSVIOBLASO-ZCFIWIBFSA-N 1 2 198.226 -0.666 20 30 ABEDLO CNC(=O)NC(=O)C[NH2+][C@@H](C)CC#N 602861641 346946396 /nfs/dbraw/zinc/94/63/96/346946396.db2.gz GVNHZSVIOBLASO-LURJTMIESA-N 1 2 198.226 -0.666 20 30 ABEDLO CC#CC[N@@H+](CCOC)[C@@H](C)C(N)=O 607730920 346993389 /nfs/dbraw/zinc/99/33/89/346993389.db2.gz ATAHJJOZDDFINH-VIFPVBQESA-N 1 2 198.266 -0.168 20 30 ABEDLO CC#CC[N@H+](CCOC)[C@@H](C)C(N)=O 607730920 346993391 /nfs/dbraw/zinc/99/33/91/346993391.db2.gz ATAHJJOZDDFINH-VIFPVBQESA-N 1 2 198.266 -0.168 20 30 ABEDLO CC#CC[N@@H+](CCOC)[C@H](C)C(N)=O 607730919 346993791 /nfs/dbraw/zinc/99/37/91/346993791.db2.gz ATAHJJOZDDFINH-SECBINFHSA-N 1 2 198.266 -0.168 20 30 ABEDLO CC#CC[N@H+](CCOC)[C@H](C)C(N)=O 607730919 346993795 /nfs/dbraw/zinc/99/37/95/346993795.db2.gz ATAHJJOZDDFINH-SECBINFHSA-N 1 2 198.266 -0.168 20 30 ABEDLO N#CCNC(=O)C[N@@H+]1CCCOCC1 609419647 347017328 /nfs/dbraw/zinc/01/73/28/347017328.db2.gz BXGHWELKQWEKIQ-UHFFFAOYSA-N 1 2 197.238 -0.652 20 30 ABEDLO N#CCNC(=O)C[N@H+]1CCCOCC1 609419647 347017329 /nfs/dbraw/zinc/01/73/29/347017329.db2.gz BXGHWELKQWEKIQ-UHFFFAOYSA-N 1 2 197.238 -0.652 20 30 ABEDLO CN(CC#N)C(=O)[C@H]1C[N@H+](C)CCO1 610257733 347022573 /nfs/dbraw/zinc/02/25/73/347022573.db2.gz ORMVWUUSWMFIBR-MRVPVSSYSA-N 1 2 197.238 -0.701 20 30 ABEDLO CN(CC#N)C(=O)[C@H]1C[N@@H+](C)CCO1 610257733 347022576 /nfs/dbraw/zinc/02/25/76/347022576.db2.gz ORMVWUUSWMFIBR-MRVPVSSYSA-N 1 2 197.238 -0.701 20 30 ABEDLO CN(CC#N)C(=O)[C@@H]1C[N@H+](C)CCO1 610257734 347022749 /nfs/dbraw/zinc/02/27/49/347022749.db2.gz ORMVWUUSWMFIBR-QMMMGPOBSA-N 1 2 197.238 -0.701 20 30 ABEDLO CN(CC#N)C(=O)[C@@H]1C[N@@H+](C)CCO1 610257734 347022750 /nfs/dbraw/zinc/02/27/50/347022750.db2.gz ORMVWUUSWMFIBR-QMMMGPOBSA-N 1 2 197.238 -0.701 20 30 ABEDLO C[C@@H](C#N)NC(=O)[C@@H]1C[N@H+](C)CCO1 610424558 347024969 /nfs/dbraw/zinc/02/49/69/347024969.db2.gz QKVHCSJNQJNOFP-YUMQZZPRSA-N 1 2 197.238 -0.655 20 30 ABEDLO C[C@@H](C#N)NC(=O)[C@@H]1C[N@@H+](C)CCO1 610424558 347024970 /nfs/dbraw/zinc/02/49/70/347024970.db2.gz QKVHCSJNQJNOFP-YUMQZZPRSA-N 1 2 197.238 -0.655 20 30 ABEDLO C[C@@H](C#N)NC(=O)[C@H]1C[N@H+](C)CCO1 610424556 347025198 /nfs/dbraw/zinc/02/51/98/347025198.db2.gz QKVHCSJNQJNOFP-JGVFFNPUSA-N 1 2 197.238 -0.655 20 30 ABEDLO C[C@@H](C#N)NC(=O)[C@H]1C[N@@H+](C)CCO1 610424556 347025202 /nfs/dbraw/zinc/02/52/02/347025202.db2.gz QKVHCSJNQJNOFP-JGVFFNPUSA-N 1 2 197.238 -0.655 20 30 ABEDLO C=C[C@H](O)C(=O)NCc1[nH]c[nH+]c1C 611794489 347042552 /nfs/dbraw/zinc/04/25/52/347042552.db2.gz JBMJXILIQUEKIH-QMMMGPOBSA-N 1 2 195.222 -0.119 20 30 ABEDLO C=C[C@@H](O)C(=O)N(C)Cc1c[nH+]c[nH]1 616928651 347170234 /nfs/dbraw/zinc/17/02/34/347170234.db2.gz HTFMJNMWFDFUSP-MRVPVSSYSA-N 1 2 195.222 -0.085 20 30 ABEDLO C=C[C@@H](O)C(=O)N(C)Cc1c[nH]c[nH+]1 616928651 347170235 /nfs/dbraw/zinc/17/02/35/347170235.db2.gz HTFMJNMWFDFUSP-MRVPVSSYSA-N 1 2 195.222 -0.085 20 30 ABEDLO C=C[C@H](O)C(=O)N(C)Cc1c[nH+]c[nH]1 616928652 347170253 /nfs/dbraw/zinc/17/02/53/347170253.db2.gz HTFMJNMWFDFUSP-QMMMGPOBSA-N 1 2 195.222 -0.085 20 30 ABEDLO C=C[C@H](O)C(=O)N(C)Cc1c[nH]c[nH+]1 616928652 347170254 /nfs/dbraw/zinc/17/02/54/347170254.db2.gz HTFMJNMWFDFUSP-QMMMGPOBSA-N 1 2 195.222 -0.085 20 30 ABEDLO C=CCNC(=O)[C@H](C)[N@H+](C)CC(N)=O 618613326 347191271 /nfs/dbraw/zinc/19/12/71/347191271.db2.gz QTSHATRNKMVOEH-ZETCQYMHSA-N 1 2 199.254 -0.906 20 30 ABEDLO C=CCNC(=O)[C@H](C)[N@@H+](C)CC(N)=O 618613326 347191275 /nfs/dbraw/zinc/19/12/75/347191275.db2.gz QTSHATRNKMVOEH-ZETCQYMHSA-N 1 2 199.254 -0.906 20 30 ABEDLO C=CCNC(=O)[C@@H](C)[N@H+](C)CC(N)=O 618613325 347191805 /nfs/dbraw/zinc/19/18/05/347191805.db2.gz QTSHATRNKMVOEH-SSDOTTSWSA-N 1 2 199.254 -0.906 20 30 ABEDLO C=CCNC(=O)[C@@H](C)[N@@H+](C)CC(N)=O 618613325 347191808 /nfs/dbraw/zinc/19/18/08/347191808.db2.gz QTSHATRNKMVOEH-SSDOTTSWSA-N 1 2 199.254 -0.906 20 30 ABEDLO C=C[C@H](CO)NC(=O)c1c[nH+]c(C)[nH]1 620590485 347215230 /nfs/dbraw/zinc/21/52/30/347215230.db2.gz DREFUYSJRDTTTB-SSDOTTSWSA-N 1 2 195.222 -0.005 20 30 ABEDLO CC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 639694732 347532565 /nfs/dbraw/zinc/53/25/65/347532565.db2.gz ZLLZYLRNHYJYDV-VIFPVBQESA-N 1 2 182.223 -0.074 20 30 ABEDLO CC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 639694732 347532568 /nfs/dbraw/zinc/53/25/68/347532568.db2.gz ZLLZYLRNHYJYDV-VIFPVBQESA-N 1 2 182.223 -0.074 20 30 ABEDLO CC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 639694731 347532890 /nfs/dbraw/zinc/53/28/90/347532890.db2.gz ZLLZYLRNHYJYDV-SECBINFHSA-N 1 2 182.223 -0.074 20 30 ABEDLO CC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 639694731 347532893 /nfs/dbraw/zinc/53/28/93/347532893.db2.gz ZLLZYLRNHYJYDV-SECBINFHSA-N 1 2 182.223 -0.074 20 30 ABEDLO C=CC[NH+]1CCN(C(=O)COC)CC1 642650474 347599126 /nfs/dbraw/zinc/59/91/26/347599126.db2.gz GFBBZDWDXJYOSF-UHFFFAOYSA-N 1 2 198.266 -0.037 20 30 ABEDLO C=CC[N@H+]1CCN(C)C(=O)C1 259298407 351872822 /nfs/dbraw/zinc/87/28/22/351872822.db2.gz LJOSAADDEIWALU-UHFFFAOYSA-N 1 2 154.213 -0.054 20 30 ABEDLO C=CC[N@@H+]1CCN(C)C(=O)C1 259298407 351872824 /nfs/dbraw/zinc/87/28/24/351872824.db2.gz LJOSAADDEIWALU-UHFFFAOYSA-N 1 2 154.213 -0.054 20 30 ABEDLO CNC(=O)C1C[NH+](CCC#N)C1 306318809 351920137 /nfs/dbraw/zinc/92/01/37/351920137.db2.gz USXINYIIZHITQH-UHFFFAOYSA-N 1 2 167.212 -0.422 20 30 ABEDLO N#CCNC(=O)C[NH+]1CCSCC1 306360808 351922788 /nfs/dbraw/zinc/92/27/88/351922788.db2.gz NGVJBENHSDSGMT-UHFFFAOYSA-N 1 2 199.279 -0.325 20 30 ABEDLO CC#CC[N@@H+]1CCO[C@H](C(N)=O)C1 306420955 351927478 /nfs/dbraw/zinc/92/74/78/351927478.db2.gz YFLTWTSKZMEXKD-QMMMGPOBSA-N 1 2 182.223 -0.804 20 30 ABEDLO CC#CC[N@H+]1CCO[C@H](C(N)=O)C1 306420955 351927479 /nfs/dbraw/zinc/92/74/79/351927479.db2.gz YFLTWTSKZMEXKD-QMMMGPOBSA-N 1 2 182.223 -0.804 20 30 ABEDLO CC#CC[N@@H+]1CCO[C@@H](C(N)=O)C1 306420954 351927725 /nfs/dbraw/zinc/92/77/25/351927725.db2.gz YFLTWTSKZMEXKD-MRVPVSSYSA-N 1 2 182.223 -0.804 20 30 ABEDLO CC#CC[N@H+]1CCO[C@@H](C(N)=O)C1 306420954 351927726 /nfs/dbraw/zinc/92/77/26/351927726.db2.gz YFLTWTSKZMEXKD-MRVPVSSYSA-N 1 2 182.223 -0.804 20 30 ABEDLO C=CC[N@@H+]1CCO[C@H](C(=O)NC)C1 307734684 352036754 /nfs/dbraw/zinc/03/67/54/352036754.db2.gz PFZOKIOAOSTUNE-QMMMGPOBSA-N 1 2 184.239 -0.381 20 30 ABEDLO C=CC[N@H+]1CCO[C@H](C(=O)NC)C1 307734684 352036757 /nfs/dbraw/zinc/03/67/57/352036757.db2.gz PFZOKIOAOSTUNE-QMMMGPOBSA-N 1 2 184.239 -0.381 20 30 ABEDLO C=CC[N@@H+]1CCO[C@@H](C(=O)NC)C1 307734683 352036833 /nfs/dbraw/zinc/03/68/33/352036833.db2.gz PFZOKIOAOSTUNE-MRVPVSSYSA-N 1 2 184.239 -0.381 20 30 ABEDLO C=CC[N@H+]1CCO[C@@H](C(=O)NC)C1 307734683 352036835 /nfs/dbraw/zinc/03/68/35/352036835.db2.gz PFZOKIOAOSTUNE-MRVPVSSYSA-N 1 2 184.239 -0.381 20 30 ABEDLO C=CC[NH+]1CCN(C(=O)CO)CC1 308404811 352050753 /nfs/dbraw/zinc/05/07/53/352050753.db2.gz KYBUZRDEERNHIK-UHFFFAOYSA-N 1 2 184.239 -0.691 20 30 ABEDLO CC#CC[N@@H+]1CCO[C@H](C(=O)NC)C1 334307236 352062822 /nfs/dbraw/zinc/06/28/22/352062822.db2.gz IUNWVWHIKDHLFG-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO CC#CC[N@H+]1CCO[C@H](C(=O)NC)C1 334307236 352062826 /nfs/dbraw/zinc/06/28/26/352062826.db2.gz IUNWVWHIKDHLFG-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO CC#CC[N@@H+]1CCO[C@@H](C(=O)NC)C1 334307231 352062900 /nfs/dbraw/zinc/06/29/00/352062900.db2.gz IUNWVWHIKDHLFG-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO CC#CC[N@H+]1CCO[C@@H](C(=O)NC)C1 334307231 352062902 /nfs/dbraw/zinc/06/29/02/352062902.db2.gz IUNWVWHIKDHLFG-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO CNC(=O)N[C@@H]1CC[N@H+](CCC#N)C1 334619165 352076666 /nfs/dbraw/zinc/07/66/66/352076666.db2.gz QTJGNJKLXJYPLY-MRVPVSSYSA-N 1 2 196.254 -0.097 20 30 ABEDLO CNC(=O)N[C@@H]1CC[N@@H+](CCC#N)C1 334619165 352076668 /nfs/dbraw/zinc/07/66/68/352076668.db2.gz QTJGNJKLXJYPLY-MRVPVSSYSA-N 1 2 196.254 -0.097 20 30 ABEDLO CNC(=O)N[C@H]1CC[N@H+](CCC#N)C1 334619166 352076782 /nfs/dbraw/zinc/07/67/82/352076782.db2.gz QTJGNJKLXJYPLY-QMMMGPOBSA-N 1 2 196.254 -0.097 20 30 ABEDLO CNC(=O)N[C@H]1CC[N@@H+](CCC#N)C1 334619166 352076786 /nfs/dbraw/zinc/07/67/86/352076786.db2.gz QTJGNJKLXJYPLY-QMMMGPOBSA-N 1 2 196.254 -0.097 20 30 ABEDLO CC#CC[NH+]1CCN(C(=O)NC)CC1 334911953 352085534 /nfs/dbraw/zinc/08/55/34/352085534.db2.gz ISSAXNLKIQZZJC-UHFFFAOYSA-N 1 2 195.266 -0.033 20 30 ABEDLO CC#CC[N@@H+]1CCN2C(=O)NC[C@@H]2C1 335214313 352091150 /nfs/dbraw/zinc/09/11/50/352091150.db2.gz ATOBFFBYTAXGPH-SECBINFHSA-N 1 2 193.250 -0.281 20 30 ABEDLO CC#CC[N@H+]1CCN2C(=O)NC[C@@H]2C1 335214313 352091151 /nfs/dbraw/zinc/09/11/51/352091151.db2.gz ATOBFFBYTAXGPH-SECBINFHSA-N 1 2 193.250 -0.281 20 30 ABEDLO CC#CC[N@@H+]1CCN2C(=O)NC[C@H]2C1 335214344 352091293 /nfs/dbraw/zinc/09/12/93/352091293.db2.gz ATOBFFBYTAXGPH-VIFPVBQESA-N 1 2 193.250 -0.281 20 30 ABEDLO CC#CC[N@H+]1CCN2C(=O)NC[C@H]2C1 335214344 352091296 /nfs/dbraw/zinc/09/12/96/352091296.db2.gz ATOBFFBYTAXGPH-VIFPVBQESA-N 1 2 193.250 -0.281 20 30 ABEDLO CC#CCC[N@@H+]1CCNC(=O)C1 335494087 352100511 /nfs/dbraw/zinc/10/05/11/352100511.db2.gz SSUWMWXJUQQZHF-UHFFFAOYSA-N 1 2 166.224 -0.168 20 30 ABEDLO CC#CC[N@@H+]1CCNC(=O)C1 335555872 352103583 /nfs/dbraw/zinc/10/35/83/352103583.db2.gz PAZUZBTWYOQJPK-UHFFFAOYSA-N 1 2 152.197 -0.559 20 30 ABEDLO CC#CC[N@H+]1CCNC(=O)C1 335555872 352103585 /nfs/dbraw/zinc/10/35/85/352103585.db2.gz PAZUZBTWYOQJPK-UHFFFAOYSA-N 1 2 152.197 -0.559 20 30 ABEDLO C=CC[NH+]1CCN(C(=O)[C@H](C)O)CC1 335703953 352109749 /nfs/dbraw/zinc/10/97/49/352109749.db2.gz ZETGGNUXFPQQPK-VIFPVBQESA-N 1 2 198.266 -0.303 20 30 ABEDLO C=CC[NH+]1CCN(C(=O)[C@@H](C)O)CC1 335703952 352110028 /nfs/dbraw/zinc/11/00/28/352110028.db2.gz ZETGGNUXFPQQPK-SECBINFHSA-N 1 2 198.266 -0.303 20 30 ABEDLO C=CC[N@@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 335968555 352121108 /nfs/dbraw/zinc/12/11/08/352121108.db2.gz KUKFPFWBCCPAQP-ZETCQYMHSA-N 1 2 195.222 -0.592 20 30 ABEDLO C=CC[N@H+]1CCN2C(=O)NC(=O)[C@@H]2C1 335968555 352121109 /nfs/dbraw/zinc/12/11/09/352121109.db2.gz KUKFPFWBCCPAQP-ZETCQYMHSA-N 1 2 195.222 -0.592 20 30 ABEDLO C=CC[N@@H+]1CCN2C(=O)NC(=O)[C@H]2C1 335968554 352121149 /nfs/dbraw/zinc/12/11/49/352121149.db2.gz KUKFPFWBCCPAQP-SSDOTTSWSA-N 1 2 195.222 -0.592 20 30 ABEDLO C=CC[N@H+]1CCN2C(=O)NC(=O)[C@H]2C1 335968554 352121150 /nfs/dbraw/zinc/12/11/50/352121150.db2.gz KUKFPFWBCCPAQP-SSDOTTSWSA-N 1 2 195.222 -0.592 20 30 ABEDLO CC#CC[N@H+]1CC(=O)N[C@H](C)C1 336236482 352131242 /nfs/dbraw/zinc/13/12/42/352131242.db2.gz ODPBWOVNNMTODM-MRVPVSSYSA-N 1 2 166.224 -0.170 20 30 ABEDLO CC#CC[N@@H+]1CC(=O)N[C@H](C)C1 336236482 352131247 /nfs/dbraw/zinc/13/12/47/352131247.db2.gz ODPBWOVNNMTODM-MRVPVSSYSA-N 1 2 166.224 -0.170 20 30 ABEDLO C=CC[N@@H+]1CC(=O)N[C@H](C)C1 336292067 352134939 /nfs/dbraw/zinc/13/49/39/352134939.db2.gz MBSPMMITGIZDAZ-SSDOTTSWSA-N 1 2 154.213 -0.007 20 30 ABEDLO C=CC[N@H+]1CC(=O)N[C@H](C)C1 336292067 352134945 /nfs/dbraw/zinc/13/49/45/352134945.db2.gz MBSPMMITGIZDAZ-SSDOTTSWSA-N 1 2 154.213 -0.007 20 30 ABEDLO C=CC[N@@H+]1CC(=O)N[C@@H](C)C1 336292068 352135129 /nfs/dbraw/zinc/13/51/29/352135129.db2.gz MBSPMMITGIZDAZ-ZETCQYMHSA-N 1 2 154.213 -0.007 20 30 ABEDLO C=CC[N@H+]1CC(=O)N[C@@H](C)C1 336292068 352135130 /nfs/dbraw/zinc/13/51/30/352135130.db2.gz MBSPMMITGIZDAZ-ZETCQYMHSA-N 1 2 154.213 -0.007 20 30 ABEDLO CC#CC[NH+]1CCN(C(=O)CO)CC1 336372148 352139773 /nfs/dbraw/zinc/13/97/73/352139773.db2.gz WRDVJAJTNWGSLE-UHFFFAOYSA-N 1 2 196.250 -0.854 20 30 ABEDLO CC#CC[N@@H+]1CCN(C)C(=O)C1 336553864 352147843 /nfs/dbraw/zinc/14/78/43/352147843.db2.gz SBSKBUPUSHWXBW-UHFFFAOYSA-N 1 2 166.224 -0.216 20 30 ABEDLO CC#CC[N@H+]1CCN(C)C(=O)C1 336553864 352147846 /nfs/dbraw/zinc/14/78/46/352147846.db2.gz SBSKBUPUSHWXBW-UHFFFAOYSA-N 1 2 166.224 -0.216 20 30 ABEDLO C#CC(=O)N1CCc2[nH]c[nH+]c2C1 575588616 352818402 /nfs/dbraw/zinc/81/84/02/352818402.db2.gz OSANLBMBXAXKCZ-UHFFFAOYSA-N 1 2 175.191 -0.072 20 30 ABEDLO C#CC(=O)N1CCc2[nH+]c[nH]c2C1 575588616 352818403 /nfs/dbraw/zinc/81/84/03/352818403.db2.gz OSANLBMBXAXKCZ-UHFFFAOYSA-N 1 2 175.191 -0.072 20 30 ABEDLO CO[C@@H]1COC[C@@H]1[NH2+]CCC#N 591770748 371852794 /nfs/dbraw/zinc/85/27/94/371852794.db2.gz RNOSFAMULORRJN-JGVFFNPUSA-N 1 2 170.212 -0.097 20 30 ABEDLO C=CCOCC[N@H+]1CCN(C)C(=O)C1 645088842 371943286 /nfs/dbraw/zinc/94/32/86/371943286.db2.gz POVLDKTZYVFPNC-UHFFFAOYSA-N 1 2 198.266 -0.037 20 30 ABEDLO C=CCOCC[N@@H+]1CCN(C)C(=O)C1 645088842 371943296 /nfs/dbraw/zinc/94/32/96/371943296.db2.gz POVLDKTZYVFPNC-UHFFFAOYSA-N 1 2 198.266 -0.037 20 30 ABEDLO CC#CC[N@H+](C)Cc1nc(=O)n(C)[nH]1 645262367 371960535 /nfs/dbraw/zinc/96/05/35/371960535.db2.gz AVAMRDPJQCUUOO-UHFFFAOYSA-N 1 2 194.238 -0.437 20 30 ABEDLO CC#CC[N@@H+](C)Cc1nc(=O)n(C)[nH]1 645262367 371960542 /nfs/dbraw/zinc/96/05/42/371960542.db2.gz AVAMRDPJQCUUOO-UHFFFAOYSA-N 1 2 194.238 -0.437 20 30 ABEDLO C=C[C@H](O)C(=O)NCc1[nH+]ccn1C 646798794 375603906 /nfs/dbraw/zinc/60/39/06/375603906.db2.gz OXQUTZJUWHIGBA-ZETCQYMHSA-N 1 2 195.222 -0.417 20 30 ABEDLO C=C[C@@H](O)C(=O)NCc1[nH+]ccn1C 646798793 375604234 /nfs/dbraw/zinc/60/42/34/375604234.db2.gz OXQUTZJUWHIGBA-SSDOTTSWSA-N 1 2 195.222 -0.417 20 30 ABEDLO C=C[C@H](O)C(=O)NCc1[nH]cc[nH+]1 646809369 375604439 /nfs/dbraw/zinc/60/44/39/375604439.db2.gz IAAJNUKOTUFNIW-LURJTMIESA-N 1 2 181.195 -0.427 20 30 ABEDLO C=C[C@@H](O)C(=O)NCc1[nH]cc[nH+]1 646809370 375604475 /nfs/dbraw/zinc/60/44/75/375604475.db2.gz IAAJNUKOTUFNIW-ZCFIWIBFSA-N 1 2 181.195 -0.427 20 30 ABEDLO CN(CC#N)CC[NH+]1CCOCC1 45049943 409363563 /nfs/dbraw/zinc/36/35/63/409363563.db2.gz NCRUGHVQJVHVJK-UHFFFAOYSA-N 1 2 183.255 -0.226 20 30 ABEDLO C=CCn1cc(C[N@H+](C)CCO)nn1 656445533 409432000 /nfs/dbraw/zinc/43/20/00/409432000.db2.gz LPKUBRMHKCJLFU-UHFFFAOYSA-N 1 2 196.254 -0.112 20 30 ABEDLO C=CCn1cc(C[N@@H+](C)CCO)nn1 656445533 409432006 /nfs/dbraw/zinc/43/20/06/409432006.db2.gz LPKUBRMHKCJLFU-UHFFFAOYSA-N 1 2 196.254 -0.112 20 30 ABEDLO CC#CC[N@H+](C)Cc1nc(=O)[nH][nH]1 306851509 409597883 /nfs/dbraw/zinc/59/78/83/409597883.db2.gz QQZWACPSJHJGQQ-UHFFFAOYSA-N 1 2 180.211 -0.447 20 30 ABEDLO CC#CC[N@@H+](C)Cc1nc(=O)[nH][nH]1 306851509 409597891 /nfs/dbraw/zinc/59/78/91/409597891.db2.gz QQZWACPSJHJGQQ-UHFFFAOYSA-N 1 2 180.211 -0.447 20 30 ABEDLO COCC#CC[N@@H+]1CCOC[C@H]1CO 661561326 409647054 /nfs/dbraw/zinc/64/70/54/409647054.db2.gz HSYFHZXPPGLHEV-SNVBAGLBSA-N 1 2 199.250 -0.671 20 30 ABEDLO COCC#CC[N@H+]1CCOC[C@H]1CO 661561326 409647059 /nfs/dbraw/zinc/64/70/59/409647059.db2.gz HSYFHZXPPGLHEV-SNVBAGLBSA-N 1 2 199.250 -0.671 20 30 ABEDLO C=C[C@H](CO)[NH2+]Cc1cnn[nH]1 662168279 409697388 /nfs/dbraw/zinc/69/73/88/409697388.db2.gz ABCZFKVIGQVPPO-ZCFIWIBFSA-N 1 2 168.200 -0.559 20 30 ABEDLO C=C[C@H](CO)[NH2+]Cc1nccc(N)n1 662168593 409697579 /nfs/dbraw/zinc/69/75/79/409697579.db2.gz MDGARRPFABGOSB-SSDOTTSWSA-N 1 2 194.238 -0.305 20 30 ABEDLO C=C[C@H](CO)[NH2+][C@H](C)c1nnnn1C 662168431 409697984 /nfs/dbraw/zinc/69/79/84/409697984.db2.gz GESCFTGTNXJNKK-RNFRBKRXSA-N 1 2 197.242 -0.592 20 30 ABEDLO C=C[C@H](CO)[NH2+][C@@H](C)c1nnnn1C 662168430 409698056 /nfs/dbraw/zinc/69/80/56/409698056.db2.gz GESCFTGTNXJNKK-NKWVEPMBSA-N 1 2 197.242 -0.592 20 30 ABEDLO C=C[C@H](CO)[NH2+]Cc1nnc(C)[nH]1 662168765 409699303 /nfs/dbraw/zinc/69/93/03/409699303.db2.gz UBNLZXGCBQIQLT-SSDOTTSWSA-N 1 2 182.227 -0.250 20 30 ABEDLO C=C[C@H](CO)[NH2+]Cc1ncnn1CC 662168646 409699572 /nfs/dbraw/zinc/69/95/72/409699572.db2.gz OMSORVSMIUCVMG-MRVPVSSYSA-N 1 2 196.254 -0.066 20 30 ABEDLO C=CCOCC[N@@H+]1CCNC(=O)C1 378868451 409812734 /nfs/dbraw/zinc/81/27/34/409812734.db2.gz HPFOEBAIRQVSJE-UHFFFAOYSA-N 1 2 184.239 -0.379 20 30 ABEDLO C=CCOCC[N@H+]1CCNC(=O)C1 378868451 409812737 /nfs/dbraw/zinc/81/27/37/409812737.db2.gz HPFOEBAIRQVSJE-UHFFFAOYSA-N 1 2 184.239 -0.379 20 30 ABEDLO C=C[C@](C)(O)C(=O)N1CC[NH+](C)CC1 665059029 409837139 /nfs/dbraw/zinc/83/71/39/409837139.db2.gz KGYHBTZAPKGSTR-JTQLQIEISA-N 1 2 198.266 -0.303 20 30 ABEDLO C=C[C@@](C)(O)C(=O)N1CC[NH+](C)CC1 665059030 409837665 /nfs/dbraw/zinc/83/76/65/409837665.db2.gz KGYHBTZAPKGSTR-SNVBAGLBSA-N 1 2 198.266 -0.303 20 30 ABEDLO CNC(=O)C[NH2+]C[C@@H](C#N)CCC#N 308574460 573406957 /nfs/dbraw/zinc/40/69/57/573406957.db2.gz CYVHRNKDZHJJDR-MRVPVSSYSA-N 1 2 194.238 -0.234 20 30 ABEDLO C[C@H](C#N)OCC[N@@H+]1CCNC(=O)C1 308594914 573479196 /nfs/dbraw/zinc/47/91/96/573479196.db2.gz RGBYIIKSAHCLAC-MRVPVSSYSA-N 1 2 197.238 -0.653 20 30 ABEDLO C[C@H](C#N)OCC[N@H+]1CCNC(=O)C1 308594914 573479203 /nfs/dbraw/zinc/47/92/03/573479203.db2.gz RGBYIIKSAHCLAC-MRVPVSSYSA-N 1 2 197.238 -0.653 20 30 ABEDLO C[C@H]1CO[C@@H](C#N)C[NH2+]1 87204548 573830428 /nfs/dbraw/zinc/83/04/28/573830428.db2.gz GVFGKGLHSFVTTB-WDSKDSINSA-N 1 2 126.159 -0.113 20 30 ABEDLO C[C@@H]1C[NH2+]C[C@@H](C#N)O1 87204525 573831332 /nfs/dbraw/zinc/83/13/32/573831332.db2.gz IDNDNHKBJHXYGF-PHDIDXHHSA-N 1 2 126.159 -0.113 20 30 ABEDLO C#CCNC(=O)C[N@H+]1CC[C@@H](F)C1 689894330 573901718 /nfs/dbraw/zinc/90/17/18/573901718.db2.gz KZDVTPJJLODWRJ-MRVPVSSYSA-N 1 2 184.214 -0.220 20 30 ABEDLO C#CCNC(=O)C[N@@H+]1CC[C@@H](F)C1 689894330 573901720 /nfs/dbraw/zinc/90/17/20/573901720.db2.gz KZDVTPJJLODWRJ-MRVPVSSYSA-N 1 2 184.214 -0.220 20 30 ABEDLO C#C[C@@H](C)[NH2+]Cc1cnn(C)n1 306708724 629671207 /nfs/dbraw/zinc/67/12/07/629671207.db2.gz LEYYHHAXYIGBGA-SSDOTTSWSA-N 1 2 164.212 -0.074 20 30 ABEDLO C#CC[N@@H+]1CCO[C@@H](COC)C1 307315936 629759038 /nfs/dbraw/zinc/75/90/38/629759038.db2.gz MXDZCVLURCBQIU-SECBINFHSA-N 1 2 169.224 -0.033 20 30 ABEDLO C#CC[N@H+]1CCO[C@@H](COC)C1 307315936 629759071 /nfs/dbraw/zinc/75/90/71/629759071.db2.gz MXDZCVLURCBQIU-SECBINFHSA-N 1 2 169.224 -0.033 20 30 ABEDLO NC(CCO)=[NH+]OCC1OCCO1 307516931 629772945 /nfs/dbraw/zinc/77/29/45/629772945.db2.gz IBPNYHCYLLHPHZ-UHFFFAOYSA-N 1 2 190.199 -0.970 20 30 ABEDLO C[NH+](C)CC(=O)n1ncc(C#N)c1N 307521075 629781229 /nfs/dbraw/zinc/78/12/29/629781229.db2.gz SPPCTDJWDGIKDH-UHFFFAOYSA-N 1 2 193.210 -0.461 20 30 ABEDLO CON=C(N)C[NH+]1CCSCC1 307750231 629811300 /nfs/dbraw/zinc/81/13/00/629811300.db2.gz JGIMGHRJSZWUPR-UHFFFAOYSA-N 1 2 189.284 -0.046 20 30 ABEDLO N#CCC[N@H+]1CC[C@@H]1CO 934030047 629878180 /nfs/dbraw/zinc/87/81/80/629878180.db2.gz XDQOVGLPUIKJBT-SSDOTTSWSA-N 1 2 140.186 -0.033 20 30 ABEDLO N#CCC[N@H+]1CC[C@H]1CO 934030048 629877650 /nfs/dbraw/zinc/87/76/50/629877650.db2.gz XDQOVGLPUIKJBT-ZETCQYMHSA-N 1 2 140.186 -0.033 20 30 ABEDLO N#CCC[N@@H+]1CC[C@H]1CO 934030048 629877656 /nfs/dbraw/zinc/87/76/56/629877656.db2.gz XDQOVGLPUIKJBT-ZETCQYMHSA-N 1 2 140.186 -0.033 20 30 ABEDLO N#CCC[N@@H+]1CC[C@@H]1CO 934030047 629878186 /nfs/dbraw/zinc/87/81/86/629878186.db2.gz XDQOVGLPUIKJBT-SSDOTTSWSA-N 1 2 140.186 -0.033 20 30 ABEDLO C=C(Cl)C[NH+]1C[C@H](O)[C@@H](O)C1 229214427 629902765 /nfs/dbraw/zinc/90/27/65/629902765.db2.gz XHUDROVSRFGHHM-BQBZGAKWSA-N 1 2 177.631 -0.224 20 30 ABEDLO C#CC[N@@H+](CC(=O)NC)C1CC1 307937310 629970546 /nfs/dbraw/zinc/97/05/46/629970546.db2.gz QZYBFTNOSJUXFG-UHFFFAOYSA-N 1 2 166.224 -0.170 20 30 ABEDLO C#CC[N@H+](CC(=O)NC)C1CC1 307937310 629970555 /nfs/dbraw/zinc/97/05/55/629970555.db2.gz QZYBFTNOSJUXFG-UHFFFAOYSA-N 1 2 166.224 -0.170 20 30 ABEDLO C[C@@H](CC#N)[N@H+](C)C[C@H](O)CO 169034851 629981273 /nfs/dbraw/zinc/98/12/73/629981273.db2.gz CBFSDDXKTJMZCJ-YUMQZZPRSA-N 1 2 172.228 -0.426 20 30 ABEDLO C[C@@H](CC#N)[N@@H+](C)C[C@H](O)CO 169034851 629981343 /nfs/dbraw/zinc/98/13/43/629981343.db2.gz CBFSDDXKTJMZCJ-YUMQZZPRSA-N 1 2 172.228 -0.426 20 30 ABEDLO C#CC[N@@H+]1C[C@H](C)O[C@@H](CO)C1 230008272 630874648 /nfs/dbraw/zinc/87/46/48/630874648.db2.gz VSPJBDSRJZQJSG-DTWKUNHWSA-N 1 2 169.224 -0.299 20 30 ABEDLO C=CCNC(=O)C[NH2+]Cc1cnc[nH]1 308527892 630017011 /nfs/dbraw/zinc/01/70/11/630017011.db2.gz RBZIIJYCICNUPE-UHFFFAOYSA-N 1 2 194.238 -0.199 20 30 ABEDLO C#CC[N@H+]1C[C@@H](CO)OC[C@@H]1C 88094045 630074747 /nfs/dbraw/zinc/07/47/47/630074747.db2.gz JBFYBXKFJBVNQX-IUCAKERBSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@@H+]1C[C@@H](CO)OC[C@@H]1C 88094045 630074751 /nfs/dbraw/zinc/07/47/51/630074751.db2.gz JBFYBXKFJBVNQX-IUCAKERBSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@H+]1C[C@H](CO)OC[C@H]1C 88094046 630075024 /nfs/dbraw/zinc/07/50/24/630075024.db2.gz JBFYBXKFJBVNQX-RKDXNWHRSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@@H+]1C[C@H](CO)OC[C@H]1C 88094046 630075028 /nfs/dbraw/zinc/07/50/28/630075028.db2.gz JBFYBXKFJBVNQX-RKDXNWHRSA-N 1 2 169.224 -0.299 20 30 ABEDLO C[C@H]1C[N@H+](C[C@H](O)CC#N)CCO1 306186259 630080481 /nfs/dbraw/zinc/08/04/81/630080481.db2.gz AKZPPQDCEHEWOB-DTWKUNHWSA-N 1 2 184.239 -0.018 20 30 ABEDLO C[C@H]1C[N@@H+](C[C@H](O)CC#N)CCO1 306186259 630080491 /nfs/dbraw/zinc/08/04/91/630080491.db2.gz AKZPPQDCEHEWOB-DTWKUNHWSA-N 1 2 184.239 -0.018 20 30 ABEDLO C[C@@H]1C[N@H+](C[C@H](O)CC#N)CCO1 306186260 630081958 /nfs/dbraw/zinc/08/19/58/630081958.db2.gz AKZPPQDCEHEWOB-RKDXNWHRSA-N 1 2 184.239 -0.018 20 30 ABEDLO C[C@@H]1C[N@@H+](C[C@H](O)CC#N)CCO1 306186260 630081961 /nfs/dbraw/zinc/08/19/61/630081961.db2.gz AKZPPQDCEHEWOB-RKDXNWHRSA-N 1 2 184.239 -0.018 20 30 ABEDLO C[C@H]1COCC[N@@H+]1C[C@H](O)CC#N 306958785 630137153 /nfs/dbraw/zinc/13/71/53/630137153.db2.gz WJMBWGHNUSOKBC-DTWKUNHWSA-N 1 2 184.239 -0.018 20 30 ABEDLO C[C@H]1COCC[N@H+]1C[C@H](O)CC#N 306958785 630137162 /nfs/dbraw/zinc/13/71/62/630137162.db2.gz WJMBWGHNUSOKBC-DTWKUNHWSA-N 1 2 184.239 -0.018 20 30 ABEDLO C[C@@H]1COCC[N@@H+]1C[C@H](O)CC#N 306958786 630138113 /nfs/dbraw/zinc/13/81/13/630138113.db2.gz WJMBWGHNUSOKBC-RKDXNWHRSA-N 1 2 184.239 -0.018 20 30 ABEDLO C[C@@H]1COCC[N@H+]1C[C@H](O)CC#N 306958786 630138116 /nfs/dbraw/zinc/13/81/16/630138116.db2.gz WJMBWGHNUSOKBC-RKDXNWHRSA-N 1 2 184.239 -0.018 20 30 ABEDLO CC#CCO[NH+]=C(N)CCO 307569800 630171453 /nfs/dbraw/zinc/17/14/53/630171453.db2.gz WXPXEFVSPQKJFN-UHFFFAOYSA-N 1 2 156.185 -0.319 20 30 ABEDLO C#CC[N@@H+]1CCN2C(=O)NC[C@@H]2C1 85808423 630455972 /nfs/dbraw/zinc/45/59/72/630455972.db2.gz VMOQBNQRYBIJAV-MRVPVSSYSA-N 1 2 179.223 -0.671 20 30 ABEDLO C#CC[N@H+]1CCN2C(=O)NC[C@@H]2C1 85808423 630455977 /nfs/dbraw/zinc/45/59/77/630455977.db2.gz VMOQBNQRYBIJAV-MRVPVSSYSA-N 1 2 179.223 -0.671 20 30 ABEDLO C#CC[N@@H+]1CCN2C(=O)NC[C@H]2C1 85808428 630456524 /nfs/dbraw/zinc/45/65/24/630456524.db2.gz VMOQBNQRYBIJAV-QMMMGPOBSA-N 1 2 179.223 -0.671 20 30 ABEDLO C#CC[N@H+]1CCN2C(=O)NC[C@H]2C1 85808428 630456525 /nfs/dbraw/zinc/45/65/25/630456525.db2.gz VMOQBNQRYBIJAV-QMMMGPOBSA-N 1 2 179.223 -0.671 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)N(C)C 41635737 630506893 /nfs/dbraw/zinc/50/68/93/630506893.db2.gz ZUBSORUHDZCITJ-UHFFFAOYSA-N 1 2 154.213 -0.360 20 30 ABEDLO C#CC[N@H+](C)CC(=O)N(C)C 41635737 630506896 /nfs/dbraw/zinc/50/68/96/630506896.db2.gz ZUBSORUHDZCITJ-UHFFFAOYSA-N 1 2 154.213 -0.360 20 30 ABEDLO NC(=O)CO[NH+]=C(N)c1ccccc1 232580373 630749925 /nfs/dbraw/zinc/74/99/25/630749925.db2.gz KPKOXZZQXCYUCD-UHFFFAOYSA-N 1 2 193.206 -0.191 20 30 ABEDLO C#CC[N@H+]1C[C@H](CO)OC[C@@H]1C 88094047 630751287 /nfs/dbraw/zinc/75/12/87/630751287.db2.gz JBFYBXKFJBVNQX-DTWKUNHWSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@@H+]1C[C@H](CO)OC[C@@H]1C 88094047 630751289 /nfs/dbraw/zinc/75/12/89/630751289.db2.gz JBFYBXKFJBVNQX-DTWKUNHWSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@H+]1C[C@@H](CO)OC[C@H]1C 88094044 630751414 /nfs/dbraw/zinc/75/14/14/630751414.db2.gz JBFYBXKFJBVNQX-BDAKNGLRSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@@H+]1C[C@@H](CO)OC[C@H]1C 88094044 630751417 /nfs/dbraw/zinc/75/14/17/630751417.db2.gz JBFYBXKFJBVNQX-BDAKNGLRSA-N 1 2 169.224 -0.299 20 30 ABEDLO N#CC1CN(C(=O)Cc2c[nH+]c[nH]2)C1 908398965 630768295 /nfs/dbraw/zinc/76/82/95/630768295.db2.gz LOVBTYFEFBGZRE-UHFFFAOYSA-N 1 2 190.206 -0.066 20 30 ABEDLO C#CCNC(=O)NCCn1cc[nH+]c1 915905639 630779933 /nfs/dbraw/zinc/77/99/33/630779933.db2.gz YLGJJFCSNXPVRX-UHFFFAOYSA-N 1 2 192.222 -0.185 20 30 ABEDLO C#CC[N@@H+](CCOC)CC(=O)N(C)C 917059915 630789366 /nfs/dbraw/zinc/78/93/66/630789366.db2.gz RWGHOSBODGDDQI-UHFFFAOYSA-N 1 2 198.266 -0.344 20 30 ABEDLO C#CC[N@H+](CCOC)CC(=O)N(C)C 917059915 630789370 /nfs/dbraw/zinc/78/93/70/630789370.db2.gz RWGHOSBODGDDQI-UHFFFAOYSA-N 1 2 198.266 -0.344 20 30 ABEDLO C=CC[NH+]1CC(NC(C)=O)C1 1030036278 630839137 /nfs/dbraw/zinc/83/91/37/630839137.db2.gz XPYGYQNJYOMKHI-UHFFFAOYSA-N 1 2 154.213 -0.007 20 30 ABEDLO C#CC[N@@H+]1CCNC(=O)[C@@H]1CC 82480884 630840770 /nfs/dbraw/zinc/84/07/70/630840770.db2.gz YVEJHUNVOOZNLQ-QMMMGPOBSA-N 1 2 166.224 -0.170 20 30 ABEDLO C#CC[N@H+]1CCNC(=O)[C@@H]1CC 82480884 630840775 /nfs/dbraw/zinc/84/07/75/630840775.db2.gz YVEJHUNVOOZNLQ-QMMMGPOBSA-N 1 2 166.224 -0.170 20 30 ABEDLO C[C@@H](C#N)C[N@H+](C)C[C@H](O)CO 169032608 630857249 /nfs/dbraw/zinc/85/72/49/630857249.db2.gz XZXXGYSWUPBPLN-YUMQZZPRSA-N 1 2 172.228 -0.569 20 30 ABEDLO C[C@@H](C#N)C[N@@H+](C)C[C@H](O)CO 169032608 630857252 /nfs/dbraw/zinc/85/72/52/630857252.db2.gz XZXXGYSWUPBPLN-YUMQZZPRSA-N 1 2 172.228 -0.569 20 30 ABEDLO C[C@H](C#N)C[N@H+](C)C[C@H](O)CO 169032532 630857451 /nfs/dbraw/zinc/85/74/51/630857451.db2.gz XZXXGYSWUPBPLN-SFYZADRCSA-N 1 2 172.228 -0.569 20 30 ABEDLO C[C@H](C#N)C[N@@H+](C)C[C@H](O)CO 169032532 630857457 /nfs/dbraw/zinc/85/74/57/630857457.db2.gz XZXXGYSWUPBPLN-SFYZADRCSA-N 1 2 172.228 -0.569 20 30 ABEDLO C[C@H](CC#N)[N@H+](C)C[C@H](O)CO 169034940 630857543 /nfs/dbraw/zinc/85/75/43/630857543.db2.gz CBFSDDXKTJMZCJ-SFYZADRCSA-N 1 2 172.228 -0.426 20 30 ABEDLO C[C@H](CC#N)[N@@H+](C)C[C@H](O)CO 169034940 630857546 /nfs/dbraw/zinc/85/75/46/630857546.db2.gz CBFSDDXKTJMZCJ-SFYZADRCSA-N 1 2 172.228 -0.426 20 30 ABEDLO C#CC[N@H+]1C[C@@H](C)O[C@@H](CO)C1 230008266 630874226 /nfs/dbraw/zinc/87/42/26/630874226.db2.gz VSPJBDSRJZQJSG-RKDXNWHRSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@@H+]1C[C@@H](C)O[C@@H](CO)C1 230008266 630874228 /nfs/dbraw/zinc/87/42/28/630874228.db2.gz VSPJBDSRJZQJSG-RKDXNWHRSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@H+]1C[C@H](C)O[C@@H](CO)C1 230008272 630874645 /nfs/dbraw/zinc/87/46/45/630874645.db2.gz VSPJBDSRJZQJSG-DTWKUNHWSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#C[C@H](C)[N@H+](C)Cc1nc(=O)n(C)[nH]1 769960953 630914747 /nfs/dbraw/zinc/91/47/47/630914747.db2.gz HKOSIXKUPNYYDA-ZETCQYMHSA-N 1 2 194.238 -0.438 20 30 ABEDLO C#C[C@H](C)[N@@H+](C)Cc1nc(=O)n(C)[nH]1 769960953 630914749 /nfs/dbraw/zinc/91/47/49/630914749.db2.gz HKOSIXKUPNYYDA-ZETCQYMHSA-N 1 2 194.238 -0.438 20 30 ABEDLO C#C[C@@H](C)[N@H+](C)Cc1nc(=O)n(C)[nH]1 769960952 630914834 /nfs/dbraw/zinc/91/48/34/630914834.db2.gz HKOSIXKUPNYYDA-SSDOTTSWSA-N 1 2 194.238 -0.438 20 30 ABEDLO C#C[C@@H](C)[N@@H+](C)Cc1nc(=O)n(C)[nH]1 769960952 630914837 /nfs/dbraw/zinc/91/48/37/630914837.db2.gz HKOSIXKUPNYYDA-SSDOTTSWSA-N 1 2 194.238 -0.438 20 30 ABEDLO C#CCOCC[N@@H+]1CC(=O)N[C@@H](C)C1 852137564 630981740 /nfs/dbraw/zinc/98/17/40/630981740.db2.gz PIWAHUMYGHGDRG-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCOCC[N@H+]1CC(=O)N[C@@H](C)C1 852137564 630981748 /nfs/dbraw/zinc/98/17/48/630981748.db2.gz PIWAHUMYGHGDRG-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCOCC[N@@H+]1CC(=O)N[C@H](C)C1 852137563 630981963 /nfs/dbraw/zinc/98/19/63/630981963.db2.gz PIWAHUMYGHGDRG-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCOCC[N@H+]1CC(=O)N[C@H](C)C1 852137563 630981969 /nfs/dbraw/zinc/98/19/69/630981969.db2.gz PIWAHUMYGHGDRG-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCCC[NH2+][C@@](C)(CO)C(=O)OC 852159713 630983411 /nfs/dbraw/zinc/98/34/11/630983411.db2.gz PLCVWYYLYRGGKE-JTQLQIEISA-N 1 2 199.250 -0.087 20 30 ABEDLO C#CCCC[NH2+][C@](C)(CO)C(=O)OC 852159714 630983492 /nfs/dbraw/zinc/98/34/92/630983492.db2.gz PLCVWYYLYRGGKE-SNVBAGLBSA-N 1 2 199.250 -0.087 20 30 ABEDLO N#CC1CN(C(=O)Cc2[nH]cc[nH+]2)C1 854644509 630990781 /nfs/dbraw/zinc/99/07/81/630990781.db2.gz CKKQZRAVQQHTQL-UHFFFAOYSA-N 1 2 190.206 -0.066 20 30 ABEDLO C[C@H](C#N)C[N@@H+](C)C[C@@H](O)[C@H](C)O 929471058 631093545 /nfs/dbraw/zinc/09/35/45/631093545.db2.gz CHCIGYGFSINPIB-HRDYMLBCSA-N 1 2 186.255 -0.180 20 30 ABEDLO C[C@H](C#N)C[N@H+](C)C[C@@H](O)[C@H](C)O 929471058 631093548 /nfs/dbraw/zinc/09/35/48/631093548.db2.gz CHCIGYGFSINPIB-HRDYMLBCSA-N 1 2 186.255 -0.180 20 30 ABEDLO C[C@H](C#N)C[N@@H+](C)C[C@H](O)[C@H](C)O 929471061 631095194 /nfs/dbraw/zinc/09/51/94/631095194.db2.gz CHCIGYGFSINPIB-VGMNWLOBSA-N 1 2 186.255 -0.180 20 30 ABEDLO C[C@H](C#N)C[N@H+](C)C[C@H](O)[C@H](C)O 929471061 631095198 /nfs/dbraw/zinc/09/51/98/631095198.db2.gz CHCIGYGFSINPIB-VGMNWLOBSA-N 1 2 186.255 -0.180 20 30 ABEDLO C[C@H](C#N)C[N@@H+](C)C[C@H](O)[C@@H](C)O 929471053 631095296 /nfs/dbraw/zinc/09/52/96/631095296.db2.gz CHCIGYGFSINPIB-HLTSFMKQSA-N 1 2 186.255 -0.180 20 30 ABEDLO C[C@H](C#N)C[N@H+](C)C[C@H](O)[C@@H](C)O 929471053 631095300 /nfs/dbraw/zinc/09/53/00/631095300.db2.gz CHCIGYGFSINPIB-HLTSFMKQSA-N 1 2 186.255 -0.180 20 30 ABEDLO C[C@H](C#N)C[N@@H+](C)C[C@@H](O)[C@@H](C)O 929471059 631095317 /nfs/dbraw/zinc/09/53/17/631095317.db2.gz CHCIGYGFSINPIB-IWSPIJDZSA-N 1 2 186.255 -0.180 20 30 ABEDLO C[C@H](C#N)C[N@H+](C)C[C@@H](O)[C@@H](C)O 929471059 631095319 /nfs/dbraw/zinc/09/53/19/631095319.db2.gz CHCIGYGFSINPIB-IWSPIJDZSA-N 1 2 186.255 -0.180 20 30 ABEDLO C[C@H](O)[C@@H](O)C[N@H+](C)[C@@H](C)CC#N 929831480 631102363 /nfs/dbraw/zinc/10/23/63/631102363.db2.gz OQCRUORDLOKHDP-CIUDSAMLSA-N 1 2 186.255 -0.038 20 30 ABEDLO C[C@@H](O)[C@H](O)C[N@H+](C)CCC#N 929808283 631100730 /nfs/dbraw/zinc/10/07/30/631100730.db2.gz FHAUQQAXWYKXDF-HTQZYQBOSA-N 1 2 172.228 -0.426 20 30 ABEDLO C[C@@H](O)[C@H](O)C[N@@H+](C)CCC#N 929808283 631100732 /nfs/dbraw/zinc/10/07/32/631100732.db2.gz FHAUQQAXWYKXDF-HTQZYQBOSA-N 1 2 172.228 -0.426 20 30 ABEDLO CC[N@H+](CCC#N)C[C@H](O)[C@H](C)O 929774203 631100891 /nfs/dbraw/zinc/10/08/91/631100891.db2.gz KKZNZBOZDSYHPD-IUCAKERBSA-N 1 2 186.255 -0.036 20 30 ABEDLO CC[N@@H+](CCC#N)C[C@H](O)[C@H](C)O 929774203 631100895 /nfs/dbraw/zinc/10/08/95/631100895.db2.gz KKZNZBOZDSYHPD-IUCAKERBSA-N 1 2 186.255 -0.036 20 30 ABEDLO C[C@H](O)[C@@H](O)C[N@H+](C)[C@H](C)CC#N 929831482 631101057 /nfs/dbraw/zinc/10/10/57/631101057.db2.gz OQCRUORDLOKHDP-VGMNWLOBSA-N 1 2 186.255 -0.038 20 30 ABEDLO C[C@H](O)[C@@H](O)C[N@@H+](C)[C@H](C)CC#N 929831482 631101059 /nfs/dbraw/zinc/10/10/59/631101059.db2.gz OQCRUORDLOKHDP-VGMNWLOBSA-N 1 2 186.255 -0.038 20 30 ABEDLO CC[N@H+](CCC#N)C[C@@H](O)[C@@H](C)O 929774204 631101138 /nfs/dbraw/zinc/10/11/38/631101138.db2.gz KKZNZBOZDSYHPD-RKDXNWHRSA-N 1 2 186.255 -0.036 20 30 ABEDLO CC[N@@H+](CCC#N)C[C@@H](O)[C@@H](C)O 929774204 631101140 /nfs/dbraw/zinc/10/11/40/631101140.db2.gz KKZNZBOZDSYHPD-RKDXNWHRSA-N 1 2 186.255 -0.036 20 30 ABEDLO C[C@H](O)[C@H](O)C[N@H+](C)CCC#N 929808293 631101441 /nfs/dbraw/zinc/10/14/41/631101441.db2.gz FHAUQQAXWYKXDF-JGVFFNPUSA-N 1 2 172.228 -0.426 20 30 ABEDLO C[C@H](O)[C@H](O)C[N@@H+](C)CCC#N 929808293 631101442 /nfs/dbraw/zinc/10/14/42/631101442.db2.gz FHAUQQAXWYKXDF-JGVFFNPUSA-N 1 2 172.228 -0.426 20 30 ABEDLO C[C@H](O)[C@H](O)C[N@H+](C)[C@H](C)CC#N 929831481 631101598 /nfs/dbraw/zinc/10/15/98/631101598.db2.gz OQCRUORDLOKHDP-HRDYMLBCSA-N 1 2 186.255 -0.038 20 30 ABEDLO C[C@H](O)[C@H](O)C[N@@H+](C)[C@H](C)CC#N 929831481 631101600 /nfs/dbraw/zinc/10/16/00/631101600.db2.gz OQCRUORDLOKHDP-HRDYMLBCSA-N 1 2 186.255 -0.038 20 30 ABEDLO C[C@@H](O)[C@@H](O)C[N@H+](C)CCC#N 929808294 631101656 /nfs/dbraw/zinc/10/16/56/631101656.db2.gz FHAUQQAXWYKXDF-SFYZADRCSA-N 1 2 172.228 -0.426 20 30 ABEDLO C[C@@H](O)[C@@H](O)C[N@@H+](C)CCC#N 929808294 631101658 /nfs/dbraw/zinc/10/16/58/631101658.db2.gz FHAUQQAXWYKXDF-SFYZADRCSA-N 1 2 172.228 -0.426 20 30 ABEDLO C[C@H](O)[C@H](O)C[N@H+](C)[C@@H](C)CC#N 929831483 631101820 /nfs/dbraw/zinc/10/18/20/631101820.db2.gz OQCRUORDLOKHDP-XHNCKOQMSA-N 1 2 186.255 -0.038 20 30 ABEDLO C[C@H](O)[C@H](O)C[N@@H+](C)[C@@H](C)CC#N 929831483 631101824 /nfs/dbraw/zinc/10/18/24/631101824.db2.gz OQCRUORDLOKHDP-XHNCKOQMSA-N 1 2 186.255 -0.038 20 30 ABEDLO CC[N@H+](CCC#N)C[C@@H](O)[C@H](C)O 929774202 631101988 /nfs/dbraw/zinc/10/19/88/631101988.db2.gz KKZNZBOZDSYHPD-DTWKUNHWSA-N 1 2 186.255 -0.036 20 30 ABEDLO CC[N@@H+](CCC#N)C[C@@H](O)[C@H](C)O 929774202 631101991 /nfs/dbraw/zinc/10/19/91/631101991.db2.gz KKZNZBOZDSYHPD-DTWKUNHWSA-N 1 2 186.255 -0.036 20 30 ABEDLO C[C@H](O)[C@@H](O)C[N@@H+](C)[C@@H](C)CC#N 929831480 631102367 /nfs/dbraw/zinc/10/23/67/631102367.db2.gz OQCRUORDLOKHDP-CIUDSAMLSA-N 1 2 186.255 -0.038 20 30 ABEDLO C[C@H](O)[C@@H](O)C[N@H+](C)CCC#N 929808298 631102448 /nfs/dbraw/zinc/10/24/48/631102448.db2.gz FHAUQQAXWYKXDF-YUMQZZPRSA-N 1 2 172.228 -0.426 20 30 ABEDLO C[C@H](O)[C@@H](O)C[N@@H+](C)CCC#N 929808298 631102451 /nfs/dbraw/zinc/10/24/51/631102451.db2.gz FHAUQQAXWYKXDF-YUMQZZPRSA-N 1 2 172.228 -0.426 20 30 ABEDLO CC[N@H+](CCC#N)C[C@H](O)[C@@H](C)O 929774201 631102470 /nfs/dbraw/zinc/10/24/70/631102470.db2.gz KKZNZBOZDSYHPD-BDAKNGLRSA-N 1 2 186.255 -0.036 20 30 ABEDLO CC[N@@H+](CCC#N)C[C@H](O)[C@@H](C)O 929774201 631102474 /nfs/dbraw/zinc/10/24/74/631102474.db2.gz KKZNZBOZDSYHPD-BDAKNGLRSA-N 1 2 186.255 -0.036 20 30 ABEDLO CON1CC[NH+](C[C@H](O)CC#N)CC1 930662023 631113856 /nfs/dbraw/zinc/11/38/56/631113856.db2.gz QMOXKGFPWGJGGM-SECBINFHSA-N 1 2 199.254 -0.560 20 30 ABEDLO C#CC1(O)C[NH+](C[C@@H](O)CC)C1 934443142 631145956 /nfs/dbraw/zinc/14/59/56/631145956.db2.gz DCNACYKLTNBJIM-QMMMGPOBSA-N 1 2 169.224 -0.563 20 30 ABEDLO C#CC1(O)C[NH+](CC2(O)CCCC2)C1 934448710 631146056 /nfs/dbraw/zinc/14/60/56/631146056.db2.gz XJIOBXZFGJQNBY-UHFFFAOYSA-N 1 2 195.262 -0.029 20 30 ABEDLO C#CC1(O)CN(Cc2c[nH+]cn2C)C1 934448699 631146245 /nfs/dbraw/zinc/14/62/45/631146245.db2.gz WUSNYWGQIKNMAB-UHFFFAOYSA-N 1 2 191.234 -0.400 20 30 ABEDLO C#CC1(O)C[NH+](CC2(C)COC2)C1 934446485 631146265 /nfs/dbraw/zinc/14/62/65/631146265.db2.gz DVWYEOAIGPFUBN-UHFFFAOYSA-N 1 2 181.235 -0.297 20 30 ABEDLO C#CC1(O)C[NH+](CC(C)(C)O)C1 934443136 631146287 /nfs/dbraw/zinc/14/62/87/631146287.db2.gz CXRXURUUVGWFRM-UHFFFAOYSA-N 1 2 169.224 -0.563 20 30 ABEDLO C#CC1(O)C[NH+](C[C@H](O)CC)C1 934443141 631146291 /nfs/dbraw/zinc/14/62/91/631146291.db2.gz DCNACYKLTNBJIM-MRVPVSSYSA-N 1 2 169.224 -0.563 20 30 ABEDLO C#CC1(O)C[NH+]([C@H](CC)CO)C1 934454065 631147044 /nfs/dbraw/zinc/14/70/44/631147044.db2.gz SMOHOSVCDRIRJX-MRVPVSSYSA-N 1 2 169.224 -0.563 20 30 ABEDLO C#CC1(O)C[NH+]([C@@H](CC)CO)C1 934454066 631147104 /nfs/dbraw/zinc/14/71/04/631147104.db2.gz SMOHOSVCDRIRJX-QMMMGPOBSA-N 1 2 169.224 -0.563 20 30 ABEDLO Cn1c[nH+]cc1CC(=O)NO 306488146 1224262508 /nfs/dbraw/zinc/26/25/08/1224262508.db2.gz KMBXLGCUIJCHSK-UHFFFAOYSA-N 1 2 155.157 -0.532 20 30 ABEDLO C#CC(=O)NCCn1cc[nH+]c1 307517789 1224286845 /nfs/dbraw/zinc/28/68/45/1224286845.db2.gz JNUUAIVWFSGFKK-UHFFFAOYSA-N 1 2 163.180 -0.368 20 30 ABEDLO CC(C)(O)C[NH+]1CC(O)(CC#N)C1 307466116 1224284546 /nfs/dbraw/zinc/28/45/46/1224284546.db2.gz DMWXRTIEQCANHF-UHFFFAOYSA-N 1 2 184.239 -0.282 20 30 ABEDLO N#CCCNC(=O)Cc1[nH]cc[nH+]1 1328289864 1224439089 /nfs/dbraw/zinc/43/90/89/1224439089.db2.gz PXDYVBFSMDAJQV-UHFFFAOYSA-N 1 2 178.195 -0.018 20 30 ABEDLO C[N@H+](CCO)Cc1cn(CC#N)nn1 1330752301 1224447314 /nfs/dbraw/zinc/44/73/14/1224447314.db2.gz RPMLWPZOBCQAKZ-UHFFFAOYSA-N 1 2 195.226 -0.774 20 30 ABEDLO C[N@@H+](CCO)Cc1cn(CC#N)nn1 1330752301 1224447317 /nfs/dbraw/zinc/44/73/17/1224447317.db2.gz RPMLWPZOBCQAKZ-UHFFFAOYSA-N 1 2 195.226 -0.774 20 30 ABEDLO C=CC[N@@H+](C)Cc1nc(=O)n(C)[nH]1 379394145 538387396 /nfs/dbraw/zinc/38/73/96/538387396.db2.gz WOCXBLCQBDBNSB-UHFFFAOYSA-N 1 2 182.227 -0.274 20 30 ABEDLO C=CC[N@H+](C)Cc1nc(=O)n(C)[nH]1 379394145 538387401 /nfs/dbraw/zinc/38/74/01/538387401.db2.gz WOCXBLCQBDBNSB-UHFFFAOYSA-N 1 2 182.227 -0.274 20 30 ABEDLO CC[N@H+](CC#CCOC)CC(N)=O 379395236 538387792 /nfs/dbraw/zinc/38/77/92/538387792.db2.gz YXHQGXZSWVURIB-UHFFFAOYSA-N 1 2 184.239 -0.557 20 30 ABEDLO CC[N@@H+](CC#CCOC)CC(N)=O 379395236 538387798 /nfs/dbraw/zinc/38/77/98/538387798.db2.gz YXHQGXZSWVURIB-UHFFFAOYSA-N 1 2 184.239 -0.557 20 30 ABEDLO CNC(=O)C[N@H+](C)CC#CCOC 388617295 538435364 /nfs/dbraw/zinc/43/53/64/538435364.db2.gz FXCJNJAQBIHLCQ-UHFFFAOYSA-N 1 2 184.239 -0.686 20 30 ABEDLO CNC(=O)C[N@@H+](C)CC#CCOC 388617295 538435365 /nfs/dbraw/zinc/43/53/65/538435365.db2.gz FXCJNJAQBIHLCQ-UHFFFAOYSA-N 1 2 184.239 -0.686 20 30 ABEDLO C=CC[N@@H+](C)Cc1nc(N)nc(N)n1 389226102 538439327 /nfs/dbraw/zinc/43/93/27/538439327.db2.gz QGFUEAMSCNUGSK-UHFFFAOYSA-N 1 2 194.242 -0.685 20 30 ABEDLO C=CC[N@H+](C)Cc1nc(N)nc(N)n1 389226102 538439328 /nfs/dbraw/zinc/43/93/28/538439328.db2.gz QGFUEAMSCNUGSK-UHFFFAOYSA-N 1 2 194.242 -0.685 20 30 ABEDLO N#CCNC(=O)CCn1cc[nH+]c1 308198057 757108006 /nfs/dbraw/zinc/10/80/06/757108006.db2.gz OBXULMVCUPRQED-UHFFFAOYSA-N 1 2 178.195 -0.087 20 30 ABEDLO C#CC(=O)N[C@@H](C)C[NH+]1CCOCC1 692868589 757382202 /nfs/dbraw/zinc/38/22/02/757382202.db2.gz ZRIQXVDVGLVOGX-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CC(=O)N[C@H](C)C[NH+]1CCOCC1 692868588 757385538 /nfs/dbraw/zinc/38/55/38/757385538.db2.gz ZRIQXVDVGLVOGX-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO C[N@@H+]1CCN(C(=O)CC#N)[C@@H](CO)C1 699451238 757464403 /nfs/dbraw/zinc/46/44/03/757464403.db2.gz RWBBPMZRULPJBE-MRVPVSSYSA-N 1 2 197.238 -0.965 20 30 ABEDLO C[N@H+]1CCN(C(=O)CC#N)[C@@H](CO)C1 699451238 757464421 /nfs/dbraw/zinc/46/44/21/757464421.db2.gz RWBBPMZRULPJBE-MRVPVSSYSA-N 1 2 197.238 -0.965 20 30 ABEDLO C[N@@H+]1CCN(C(=O)CC#N)[C@H](CO)C1 699451245 757464530 /nfs/dbraw/zinc/46/45/30/757464530.db2.gz RWBBPMZRULPJBE-QMMMGPOBSA-N 1 2 197.238 -0.965 20 30 ABEDLO C[N@H+]1CCN(C(=O)CC#N)[C@H](CO)C1 699451245 757464539 /nfs/dbraw/zinc/46/45/39/757464539.db2.gz RWBBPMZRULPJBE-QMMMGPOBSA-N 1 2 197.238 -0.965 20 30 ABEDLO CC#CC(=O)N1CC[N@H+](C)C[C@H]1CO 699431942 757465688 /nfs/dbraw/zinc/46/56/88/757465688.db2.gz HXFRTSSKGFNEJS-VIFPVBQESA-N 1 2 196.250 -0.855 20 30 ABEDLO CC#CC(=O)N1CC[N@@H+](C)C[C@H]1CO 699431942 757465704 /nfs/dbraw/zinc/46/57/04/757465704.db2.gz HXFRTSSKGFNEJS-VIFPVBQESA-N 1 2 196.250 -0.855 20 30 ABEDLO CC#CC(=O)N1CC[N@H+](C)C[C@@H]1CO 699431940 757467314 /nfs/dbraw/zinc/46/73/14/757467314.db2.gz HXFRTSSKGFNEJS-SECBINFHSA-N 1 2 196.250 -0.855 20 30 ABEDLO CC#CC(=O)N1CC[N@@H+](C)C[C@@H]1CO 699431940 757467321 /nfs/dbraw/zinc/46/73/21/757467321.db2.gz HXFRTSSKGFNEJS-SECBINFHSA-N 1 2 196.250 -0.855 20 30 ABEDLO C[C@@H](C#N)NC(=O)Cc1c[nH+]cn1C 1116788782 757617038 /nfs/dbraw/zinc/61/70/38/757617038.db2.gz MWWOIRPGNGTRND-ZETCQYMHSA-N 1 2 192.222 -0.009 20 30 ABEDLO CC[C@H](O)C[NH+]1CC(O)(CC#N)C1 1118060453 757660879 /nfs/dbraw/zinc/66/08/79/757660879.db2.gz CNKWBJZBYFIRDA-QMMMGPOBSA-N 1 2 184.239 -0.282 20 30 ABEDLO N#CCNC(=O)Cc1[nH]cc[nH+]1 1118624948 757700217 /nfs/dbraw/zinc/70/02/17/757700217.db2.gz RNAYRIPVIYWVCP-UHFFFAOYSA-N 1 2 164.168 -0.408 20 30 ABEDLO C[C@@H](C#N)NC(=O)Cc1[nH]cc[nH+]1 1118759358 757711462 /nfs/dbraw/zinc/71/14/62/757711462.db2.gz PVTOJIAWXFCFGN-LURJTMIESA-N 1 2 178.195 -0.020 20 30 ABEDLO C[C@H]1C[N@H+](C[C@H](O)CC#N)CCN1C 1119691746 757800838 /nfs/dbraw/zinc/80/08/38/757800838.db2.gz QBDNTTQRUYVPRJ-VHSXEESVSA-N 1 2 197.282 -0.103 20 30 ABEDLO C[C@H]1C[N@@H+](C[C@H](O)CC#N)CCN1C 1119691746 757800843 /nfs/dbraw/zinc/80/08/43/757800843.db2.gz QBDNTTQRUYVPRJ-VHSXEESVSA-N 1 2 197.282 -0.103 20 30 ABEDLO C[C@@H]1C[N@H+](C[C@H](O)CC#N)CCN1C 1119691745 757801539 /nfs/dbraw/zinc/80/15/39/757801539.db2.gz QBDNTTQRUYVPRJ-NXEZZACHSA-N 1 2 197.282 -0.103 20 30 ABEDLO C[C@@H]1C[N@@H+](C[C@H](O)CC#N)CCN1C 1119691745 757801540 /nfs/dbraw/zinc/80/15/40/757801540.db2.gz QBDNTTQRUYVPRJ-NXEZZACHSA-N 1 2 197.282 -0.103 20 30 ABEDLO N#CCCNC(=O)C[N@H+]1CC[C@@H]1CO 1119882332 757804232 /nfs/dbraw/zinc/80/42/32/757804232.db2.gz ITMFFAFVEBEBSX-MRVPVSSYSA-N 1 2 197.238 -0.917 20 30 ABEDLO N#CCCNC(=O)C[N@@H+]1CC[C@@H]1CO 1119882332 757804233 /nfs/dbraw/zinc/80/42/33/757804233.db2.gz ITMFFAFVEBEBSX-MRVPVSSYSA-N 1 2 197.238 -0.917 20 30 ABEDLO N#CCCNC(=O)C[N@H+]1CC[C@H]1CO 1119882333 757804747 /nfs/dbraw/zinc/80/47/47/757804747.db2.gz ITMFFAFVEBEBSX-QMMMGPOBSA-N 1 2 197.238 -0.917 20 30 ABEDLO N#CCCNC(=O)C[N@@H+]1CC[C@H]1CO 1119882333 757804748 /nfs/dbraw/zinc/80/47/48/757804748.db2.gz ITMFFAFVEBEBSX-QMMMGPOBSA-N 1 2 197.238 -0.917 20 30 ABEDLO C#CC1(O)C[NH+]([C@H](C)[C@@H](C)O)C1 1119993073 757805717 /nfs/dbraw/zinc/80/57/17/757805717.db2.gz DSQWNSILVZTJCU-HTQZYQBOSA-N 1 2 169.224 -0.564 20 30 ABEDLO C#CC1(O)C[NH+]([C@@H](C)[C@@H](C)O)C1 1119993074 757806073 /nfs/dbraw/zinc/80/60/73/757806073.db2.gz DSQWNSILVZTJCU-JGVFFNPUSA-N 1 2 169.224 -0.564 20 30 ABEDLO C#CC1(O)C[NH+]([C@@H](C)[C@H](C)O)C1 1119993076 757806289 /nfs/dbraw/zinc/80/62/89/757806289.db2.gz DSQWNSILVZTJCU-YUMQZZPRSA-N 1 2 169.224 -0.564 20 30 ABEDLO C#CC1(O)C[NH+]([C@H](C)[C@H](C)O)C1 1119993075 757806806 /nfs/dbraw/zinc/80/68/06/757806806.db2.gz DSQWNSILVZTJCU-SFYZADRCSA-N 1 2 169.224 -0.564 20 30 ABEDLO CCO[NH+]=C(N)CN1CCOCC1 308298983 573189506 /nfs/dbraw/zinc/18/95/06/573189506.db2.gz JHDZTIBIIMDONK-UHFFFAOYSA-N 1 2 187.243 -0.373 20 30 ABEDLO CNC(=O)C[NH2+]C[C@H](C#N)CCC#N 308574468 573405294 /nfs/dbraw/zinc/40/52/94/573405294.db2.gz CYVHRNKDZHJJDR-QMMMGPOBSA-N 1 2 194.238 -0.234 20 30 ABEDLO C#CC[N@@H+](C)[C@H]1CCOC1=O 306452936 572663366 /nfs/dbraw/zinc/66/33/66/572663366.db2.gz XVLAEZHEHMBGLS-ZETCQYMHSA-N 1 2 153.181 -0.133 20 30 ABEDLO C#CC[N@H+](C)[C@H]1CCOC1=O 306452936 572663369 /nfs/dbraw/zinc/66/33/69/572663369.db2.gz XVLAEZHEHMBGLS-ZETCQYMHSA-N 1 2 153.181 -0.133 20 30 ABEDLO N#C[C@@H]1CCC[N@@H+](C[C@H](O)CO)C1 122086135 573690648 /nfs/dbraw/zinc/69/06/48/573690648.db2.gz RCIMIRTUKXOBJU-IUCAKERBSA-N 1 2 184.239 -0.425 20 30 ABEDLO N#C[C@@H]1CCC[N@H+](C[C@H](O)CO)C1 122086135 573690653 /nfs/dbraw/zinc/69/06/53/573690653.db2.gz RCIMIRTUKXOBJU-IUCAKERBSA-N 1 2 184.239 -0.425 20 30 ABEDLO C[C@H]([NH2+]C[C@@H](C#N)CCC#N)C(N)=O 308750115 573822954 /nfs/dbraw/zinc/82/29/54/573822954.db2.gz UCHGLTPQXNUXPV-JGVFFNPUSA-N 1 2 194.238 -0.107 20 30 ABEDLO C#CCNC(=O)C[N@H+]1CC[C@H](F)C1 689894334 573902078 /nfs/dbraw/zinc/90/20/78/573902078.db2.gz KZDVTPJJLODWRJ-QMMMGPOBSA-N 1 2 184.214 -0.220 20 30 ABEDLO C#CCNC(=O)C[N@@H+]1CC[C@H](F)C1 689894334 573902082 /nfs/dbraw/zinc/90/20/82/573902082.db2.gz KZDVTPJJLODWRJ-QMMMGPOBSA-N 1 2 184.214 -0.220 20 30 ABEDLO N#CCC(=O)NCCn1cc[nH+]c1 49078712 574021984 /nfs/dbraw/zinc/02/19/84/574021984.db2.gz LYJPSUNDLQRNMF-UHFFFAOYSA-N 1 2 178.195 -0.087 20 30 ABEDLO CN(CC#N)C(=O)Cc1c[nH+]c[nH]1 1176831481 761449206 /nfs/dbraw/zinc/44/92/06/761449206.db2.gz RYTDZVRIXVDEOI-UHFFFAOYSA-N 1 2 178.195 -0.066 20 30 ABEDLO Cn1c[nH+]cc1CCNC(=O)CC#N 34027502 1169070179 /nfs/dbraw/zinc/07/01/79/1169070179.db2.gz DONKQBJRSDWKLG-UHFFFAOYSA-N 1 2 192.222 -0.008 20 30 ABEDLO C#CC[N@@H+]1CCNC(=O)[C@H]1CC 82480882 673947707 /nfs/dbraw/zinc/94/77/07/673947707.db2.gz YVEJHUNVOOZNLQ-MRVPVSSYSA-N 1 2 166.224 -0.170 20 30 ABEDLO C#CC[N@H+]1CCNC(=O)[C@H]1CC 82480882 673947709 /nfs/dbraw/zinc/94/77/09/673947709.db2.gz YVEJHUNVOOZNLQ-MRVPVSSYSA-N 1 2 166.224 -0.170 20 30 ABEDLO C#CCC[N@H+]1CCN(C)C(=O)C1 82775039 673949455 /nfs/dbraw/zinc/94/94/55/673949455.db2.gz YNVXFCDSMHBQEK-UHFFFAOYSA-N 1 2 166.224 -0.216 20 30 ABEDLO C#CCC[N@@H+]1CCN(C)C(=O)C1 82775039 673949456 /nfs/dbraw/zinc/94/94/56/673949456.db2.gz YNVXFCDSMHBQEK-UHFFFAOYSA-N 1 2 166.224 -0.216 20 30 ABEDLO N#CCC(=O)NCCc1[nH]cc[nH+]1 125180983 1169170442 /nfs/dbraw/zinc/17/04/42/1169170442.db2.gz WGZNVHPAZJABPB-UHFFFAOYSA-N 1 2 178.195 -0.018 20 30 ABEDLO C=C[C@H](CO)[NH2+]Cc1cn(CC)nn1 717536493 674048336 /nfs/dbraw/zinc/04/83/36/674048336.db2.gz ZEEZNHMNOGIVEB-MRVPVSSYSA-N 1 2 196.254 -0.066 20 30 ABEDLO C=C(Cl)C[N@H+]1C[C@H](O)[C@H](O)C1 86331400 674057883 /nfs/dbraw/zinc/05/78/83/674057883.db2.gz XHUDROVSRFGHHM-KNVOCYPGSA-N 1 2 177.631 -0.224 20 30 ABEDLO C=C(Cl)C[N@@H+]1C[C@H](O)[C@H](O)C1 86331400 674057886 /nfs/dbraw/zinc/05/78/86/674057886.db2.gz XHUDROVSRFGHHM-KNVOCYPGSA-N 1 2 177.631 -0.224 20 30 ABEDLO CCS(=O)(=O)CC[NH2+]CCC#N 233819871 1169413287 /nfs/dbraw/zinc/41/32/87/1169413287.db2.gz BKRIHNHRDWQGAS-UHFFFAOYSA-N 1 2 190.268 -0.076 20 30 ABEDLO O=C(NO)[C@H]1CCc2[nH+]ccn2C1 306363207 1169474390 /nfs/dbraw/zinc/47/43/90/1169474390.db2.gz WWQCEWZVANNXNG-LURJTMIESA-N 1 2 181.195 -0.049 20 30 ABEDLO O=C(NO)[C@@H]1CCc2[nH+]ccn2C1 306363208 1169474494 /nfs/dbraw/zinc/47/44/94/1169474494.db2.gz WWQCEWZVANNXNG-ZCFIWIBFSA-N 1 2 181.195 -0.049 20 30 ABEDLO Cn1c[nH+]cc1CNC(=O)CC#N 306394221 1169476760 /nfs/dbraw/zinc/47/67/60/1169476760.db2.gz GMEKGXCJFSDSHK-UHFFFAOYSA-N 1 2 178.195 -0.050 20 30 ABEDLO C[NH+](C)Cc1cc(C(=O)NO)no1 307084076 1169500452 /nfs/dbraw/zinc/50/04/52/1169500452.db2.gz VSHKHAQSORZADU-UHFFFAOYSA-N 1 2 185.183 -0.145 20 30 ABEDLO O=C(NO)[C@H]1CCn2c[nH+]cc2C1 307413851 1169520023 /nfs/dbraw/zinc/52/00/23/1169520023.db2.gz SNCYDZCCGFWCRV-LURJTMIESA-N 1 2 181.195 -0.049 20 30 ABEDLO O=C(NO)[C@@H]1CCn2c[nH+]cc2C1 307413853 1169520387 /nfs/dbraw/zinc/52/03/87/1169520387.db2.gz SNCYDZCCGFWCRV-ZCFIWIBFSA-N 1 2 181.195 -0.049 20 30 ABEDLO Cc1[nH+]c[nH]c1CC(=O)NCC#N 307505058 1169524822 /nfs/dbraw/zinc/52/48/22/1169524822.db2.gz KTVNTMLBNYZHEI-UHFFFAOYSA-N 1 2 178.195 -0.100 20 30 ABEDLO C[C@H](CC#N)[NH2+]CC(=O)NCC#N 308256598 1169547183 /nfs/dbraw/zinc/54/71/83/1169547183.db2.gz LAKRNNNBRUNPER-SSDOTTSWSA-N 1 2 180.211 -0.482 20 30 ABEDLO CON(C)C(=O)C[NH2+]CCC#N 397638301 1169663658 /nfs/dbraw/zinc/66/36/58/1169663658.db2.gz MKVRYMIHZHDSIX-UHFFFAOYSA-N 1 2 171.200 -0.491 20 30 ABEDLO C[N@H+](CC1(C#N)CC1)[C@@H]1COC[C@H]1O 708623678 1169720684 /nfs/dbraw/zinc/72/06/84/1169720684.db2.gz OAYOIDCRVQQCHC-RKDXNWHRSA-N 1 2 196.250 -0.018 20 30 ABEDLO C[N@@H+](CC1(C#N)CC1)[C@@H]1COC[C@H]1O 708623678 1169720690 /nfs/dbraw/zinc/72/06/90/1169720690.db2.gz OAYOIDCRVQQCHC-RKDXNWHRSA-N 1 2 196.250 -0.018 20 30 ABEDLO O=C(Cc1c[nH]c[nH+]1)NCC#CCO 1262173026 1170125206 /nfs/dbraw/zinc/12/52/06/1170125206.db2.gz REBPLPKNGXWRGR-UHFFFAOYSA-N 1 2 193.206 -0.936 20 30 ABEDLO C=C[C@H](CO)NC(=O)Cc1c[nH]c[nH+]1 1262184941 1170126388 /nfs/dbraw/zinc/12/63/88/1170126388.db2.gz WLLYZHOXMVTRBB-SSDOTTSWSA-N 1 2 195.222 -0.385 20 30 ABEDLO N#CCCC[N@@H+]1CCO[C@@H](C(N)=O)C1 1318212954 1170195313 /nfs/dbraw/zinc/19/53/13/1170195313.db2.gz ROYJBAQTGPPBLV-MRVPVSSYSA-N 1 2 197.238 -0.524 20 30 ABEDLO N#CCCC[N@H+]1CCO[C@@H](C(N)=O)C1 1318212954 1170195314 /nfs/dbraw/zinc/19/53/14/1170195314.db2.gz ROYJBAQTGPPBLV-MRVPVSSYSA-N 1 2 197.238 -0.524 20 30 ABEDLO N#CCCC[N@@H+]1CCO[C@H](C(N)=O)C1 1318212955 1170195678 /nfs/dbraw/zinc/19/56/78/1170195678.db2.gz ROYJBAQTGPPBLV-QMMMGPOBSA-N 1 2 197.238 -0.524 20 30 ABEDLO N#CCCC[N@H+]1CCO[C@H](C(N)=O)C1 1318212955 1170195682 /nfs/dbraw/zinc/19/56/82/1170195682.db2.gz ROYJBAQTGPPBLV-QMMMGPOBSA-N 1 2 197.238 -0.524 20 30 ABEDLO C#CCOCC[N@@H+](C)[C@@H]1CCOC1=O 1319657494 1170201301 /nfs/dbraw/zinc/20/13/01/1170201301.db2.gz WFGGWRPAYOYKND-SECBINFHSA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CCOCC[N@H+](C)[C@@H]1CCOC1=O 1319657494 1170201305 /nfs/dbraw/zinc/20/13/05/1170201305.db2.gz WFGGWRPAYOYKND-SECBINFHSA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CCOCC[N@@H+](C)[C@H]1CCOC1=O 1319657496 1170203093 /nfs/dbraw/zinc/20/30/93/1170203093.db2.gz WFGGWRPAYOYKND-VIFPVBQESA-N 1 2 197.234 -0.117 20 30 ABEDLO C#CCOCC[N@H+](C)[C@H]1CCOC1=O 1319657496 1170203102 /nfs/dbraw/zinc/20/31/02/1170203102.db2.gz WFGGWRPAYOYKND-VIFPVBQESA-N 1 2 197.234 -0.117 20 30 ABEDLO CN(CC#N)C(=O)Cc1c[nH+]cn1C 1321455237 1170213978 /nfs/dbraw/zinc/21/39/78/1170213978.db2.gz VJKLHIJIQQCATF-UHFFFAOYSA-N 1 2 192.222 -0.055 20 30 ABEDLO Cn1c[nH+]cc1CCC(=O)NCC#N 1321825357 1170214274 /nfs/dbraw/zinc/21/42/74/1170214274.db2.gz KESLOMRGHJCMEW-UHFFFAOYSA-N 1 2 192.222 -0.008 20 30 ABEDLO C=C(CO)C(=O)NCc1[nH]c[nH+]c1C 1322791176 1170219461 /nfs/dbraw/zinc/21/94/61/1170219461.db2.gz ITESDOJZOQYVPC-UHFFFAOYSA-N 1 2 195.222 -0.117 20 30 ABEDLO CN(C)C(=O)C[N@H+](C)C[C@H](O)CC#N 1323702191 1170220513 /nfs/dbraw/zinc/22/05/13/1170220513.db2.gz GFJWMACSUGIPNA-MRVPVSSYSA-N 1 2 199.254 -0.719 20 30 ABEDLO CN(C)C(=O)C[N@@H+](C)C[C@H](O)CC#N 1323702191 1170220514 /nfs/dbraw/zinc/22/05/14/1170220514.db2.gz GFJWMACSUGIPNA-MRVPVSSYSA-N 1 2 199.254 -0.719 20 30 ABEDLO CC[C@@H](O)C[NH+]1CC(O)(CC#N)C1 1327602797 1170253878 /nfs/dbraw/zinc/25/38/78/1170253878.db2.gz CNKWBJZBYFIRDA-MRVPVSSYSA-N 1 2 184.239 -0.282 20 30 ABEDLO C=C[C@H](CO)NC(=O)Cc1[nH]cc[nH+]1 1330983106 1170285592 /nfs/dbraw/zinc/28/55/92/1170285592.db2.gz NOENFEDZQNELKT-SSDOTTSWSA-N 1 2 195.222 -0.385 20 30 ABEDLO C=C(CO)C(=O)NCc1c[nH+]cn1C 1330888126 1170286459 /nfs/dbraw/zinc/28/64/59/1170286459.db2.gz OOGJNHAOEFOPHN-UHFFFAOYSA-N 1 2 195.222 -0.415 20 30 ABEDLO CCNC(=O)C[N@H+](C)C[C@H](O)CC#N 1332599464 1170311267 /nfs/dbraw/zinc/31/12/67/1170311267.db2.gz VENGVOYGYKTODF-MRVPVSSYSA-N 1 2 199.254 -0.671 20 30 ABEDLO CCNC(=O)C[N@@H+](C)C[C@H](O)CC#N 1332599464 1170311272 /nfs/dbraw/zinc/31/12/72/1170311272.db2.gz VENGVOYGYKTODF-MRVPVSSYSA-N 1 2 199.254 -0.671 20 30 ABEDLO CC(C)C1(O)C[NH+](C[C@H](O)CC#N)C1 1333002018 1170317718 /nfs/dbraw/zinc/31/77/18/1170317718.db2.gz UNJBHZODPYANAW-SECBINFHSA-N 1 2 198.266 -0.036 20 30 ABEDLO N#CCCNC(=O)Cc1c[nH]c[nH+]1 1333282350 1170320437 /nfs/dbraw/zinc/32/04/37/1170320437.db2.gz QFQHMTCLTOIASE-UHFFFAOYSA-N 1 2 178.195 -0.018 20 30 ABEDLO Cn1cc[nH+]c1Cn1cc(C#N)nn1 1333144290 1170320558 /nfs/dbraw/zinc/32/05/58/1170320558.db2.gz LBHIFADJDYXNDZ-UHFFFAOYSA-N 1 2 188.194 -0.068 20 30 ABEDLO N#CC[C@@H](O)C[N@@H+]1CCCNC(=O)C1 1333263993 1170321474 /nfs/dbraw/zinc/32/14/74/1170321474.db2.gz LBLVWYXCKPJAKA-MRVPVSSYSA-N 1 2 197.238 -0.917 20 30 ABEDLO N#CC[C@@H](O)C[N@H+]1CCCNC(=O)C1 1333263993 1170321477 /nfs/dbraw/zinc/32/14/77/1170321477.db2.gz LBLVWYXCKPJAKA-MRVPVSSYSA-N 1 2 197.238 -0.917 20 30 ABEDLO C#CC[N@H+](C)CC[N+](=O)[O-] 1333462835 1170324662 /nfs/dbraw/zinc/32/46/62/1170324662.db2.gz STIUKCABWVHFIX-UHFFFAOYSA-N 1 2 142.158 -0.172 20 30 ABEDLO C#CC[N@@H+](C)CC[N+](=O)[O-] 1333462835 1170324669 /nfs/dbraw/zinc/32/46/69/1170324669.db2.gz STIUKCABWVHFIX-UHFFFAOYSA-N 1 2 142.158 -0.172 20 30 ABEDLO CC[N@@H+](CC(N)=O)C[C@H](O)CC#N 1333460586 1170326396 /nfs/dbraw/zinc/32/63/96/1170326396.db2.gz HWGBTABTGJQLJG-SSDOTTSWSA-N 1 2 185.227 -0.932 20 30 ABEDLO CC[N@H+](CC(N)=O)C[C@H](O)CC#N 1333460586 1170326404 /nfs/dbraw/zinc/32/64/04/1170326404.db2.gz HWGBTABTGJQLJG-SSDOTTSWSA-N 1 2 185.227 -0.932 20 30 ABEDLO C#CC(=O)N[C@H]1CCn2cc[nH+]c2C1 1335001728 1170348997 /nfs/dbraw/zinc/34/89/97/1170348997.db2.gz RMHKZKVIYIOTGT-QMMMGPOBSA-N 1 2 189.218 -0.053 20 30 ABEDLO C#CC(=O)N[C@@H]1CCn2cc[nH+]c2C1 1335001725 1170347187 /nfs/dbraw/zinc/34/71/87/1170347187.db2.gz RMHKZKVIYIOTGT-MRVPVSSYSA-N 1 2 189.218 -0.053 20 30 ABEDLO C#CCNC(=O)CC[NH2+]CC(F)F 1335953227 1170364458 /nfs/dbraw/zinc/36/44/58/1170364458.db2.gz BBQTZMZQVDSOAB-UHFFFAOYSA-N 1 2 190.193 -0.019 20 30 ABEDLO N#CC[C@]1(O)CC[N@H+](CC[N+](=O)[O-])C1 1341581905 1170437171 /nfs/dbraw/zinc/43/71/71/1170437171.db2.gz UWMSUWJQVPZUBT-QMMMGPOBSA-N 1 2 199.210 -0.386 20 30 ABEDLO N#CC[C@]1(O)CC[N@@H+](CC[N+](=O)[O-])C1 1341581905 1170437174 /nfs/dbraw/zinc/43/71/74/1170437174.db2.gz UWMSUWJQVPZUBT-QMMMGPOBSA-N 1 2 199.210 -0.386 20 30 ABEDLO N#CC[C@@]1(O)CC[N@H+](CC[N+](=O)[O-])C1 1341581904 1170438094 /nfs/dbraw/zinc/43/80/94/1170438094.db2.gz UWMSUWJQVPZUBT-MRVPVSSYSA-N 1 2 199.210 -0.386 20 30 ABEDLO N#CC[C@@]1(O)CC[N@@H+](CC[N+](=O)[O-])C1 1341581904 1170438101 /nfs/dbraw/zinc/43/81/01/1170438101.db2.gz UWMSUWJQVPZUBT-MRVPVSSYSA-N 1 2 199.210 -0.386 20 30 ABEDLO C#CC1(O)C[NH+](C[C@@H](O)C(C)C)C1 1342388261 1170446391 /nfs/dbraw/zinc/44/63/91/1170446391.db2.gz UDUFKQKDEAUSAZ-SECBINFHSA-N 1 2 183.251 -0.317 20 30 ABEDLO C#CC1(O)C[NH+](C[C@H](O)C(C)C)C1 1342388266 1170448134 /nfs/dbraw/zinc/44/81/34/1170448134.db2.gz UDUFKQKDEAUSAZ-VIFPVBQESA-N 1 2 183.251 -0.317 20 30 ABEDLO Cn1c[nH+]cc1CC(=O)NCCC#N 1344017198 1170463065 /nfs/dbraw/zinc/46/30/65/1170463065.db2.gz AUBJEIWCMUJGPA-UHFFFAOYSA-N 1 2 192.222 -0.008 20 30 ABEDLO Cn1cc[nH+]c1CCC(=O)NCC#N 1348737623 1170504174 /nfs/dbraw/zinc/50/41/74/1170504174.db2.gz HUBWZQZOBQLKIU-UHFFFAOYSA-N 1 2 192.222 -0.008 20 30 ABEDLO C[C@@H]([C@@H](C)O)[NH+]1CC(O)(CC#N)C1 1348859940 1170505553 /nfs/dbraw/zinc/50/55/53/1170505553.db2.gz KEFRBATXRTVQAK-JGVFFNPUSA-N 1 2 184.239 -0.284 20 30 ABEDLO C[C@H](O)[C@H](C)[NH+]1CC(O)(CC#N)C1 1348859942 1170506075 /nfs/dbraw/zinc/50/60/75/1170506075.db2.gz KEFRBATXRTVQAK-YUMQZZPRSA-N 1 2 184.239 -0.284 20 30 ABEDLO C[C@@H](O)[C@@H](C)[NH+]1CC(O)(CC#N)C1 1348859939 1170507097 /nfs/dbraw/zinc/50/70/97/1170507097.db2.gz KEFRBATXRTVQAK-HTQZYQBOSA-N 1 2 184.239 -0.284 20 30 ABEDLO C[C@H](O)[C@@H](C)[NH+]1CC(O)(CC#N)C1 1348859941 1170507519 /nfs/dbraw/zinc/50/75/19/1170507519.db2.gz KEFRBATXRTVQAK-SFYZADRCSA-N 1 2 184.239 -0.284 20 30 ABEDLO CNC(=O)C[N@@H+]1CC[C@@](O)(CC#N)C1 1349113101 1170508874 /nfs/dbraw/zinc/50/88/74/1170508874.db2.gz ZPLQROCMPRFARW-VIFPVBQESA-N 1 2 197.238 -0.917 20 30 ABEDLO CNC(=O)C[N@H+]1CC[C@@](O)(CC#N)C1 1349113101 1170508880 /nfs/dbraw/zinc/50/88/80/1170508880.db2.gz ZPLQROCMPRFARW-VIFPVBQESA-N 1 2 197.238 -0.917 20 30 ABEDLO CNC(=O)C[N@@H+]1CC[C@](O)(CC#N)C1 1349113100 1170509226 /nfs/dbraw/zinc/50/92/26/1170509226.db2.gz ZPLQROCMPRFARW-SECBINFHSA-N 1 2 197.238 -0.917 20 30 ABEDLO CNC(=O)C[N@H+]1CC[C@](O)(CC#N)C1 1349113100 1170509229 /nfs/dbraw/zinc/50/92/29/1170509229.db2.gz ZPLQROCMPRFARW-SECBINFHSA-N 1 2 197.238 -0.917 20 30 ABEDLO C[C@@H](CC#N)[NH2+]CC(=O)NCCC#N 1352899294 1170533776 /nfs/dbraw/zinc/53/37/76/1170533776.db2.gz QHYPJCXXZOFEPY-QMMMGPOBSA-N 1 2 194.238 -0.092 20 30 ABEDLO C[C@H](CC#N)[NH2+]CC(=O)NCCC#N 1352899291 1170534963 /nfs/dbraw/zinc/53/49/63/1170534963.db2.gz QHYPJCXXZOFEPY-MRVPVSSYSA-N 1 2 194.238 -0.092 20 30 ABEDLO C[C@@H](C#N)NC(=O)Cc1c[nH]c[nH+]1 1354016269 1170543274 /nfs/dbraw/zinc/54/32/74/1170543274.db2.gz QXWNUTVZWHOTSO-LURJTMIESA-N 1 2 178.195 -0.020 20 30 ABEDLO CC[N@@H+](CC(=O)NC)C[C@H](O)CC#N 1354393265 1170547360 /nfs/dbraw/zinc/54/73/60/1170547360.db2.gz APCJMOWRVROONF-MRVPVSSYSA-N 1 2 199.254 -0.671 20 30 ABEDLO CC[N@H+](CC(=O)NC)C[C@H](O)CC#N 1354393265 1170547364 /nfs/dbraw/zinc/54/73/64/1170547364.db2.gz APCJMOWRVROONF-MRVPVSSYSA-N 1 2 199.254 -0.671 20 30 ABEDLO C#C[C@H](CO)[NH2+]Cc1cnc(N)cn1 1574505970 1170682483 /nfs/dbraw/zinc/68/24/83/1170682483.db2.gz ZNHAJUTURWCQAG-SSDOTTSWSA-N 1 2 192.222 -0.858 20 30 ABEDLO C#C[C@@H](CO)[NH2+]Cc1cnc(N)cn1 1574505971 1170683714 /nfs/dbraw/zinc/68/37/14/1170683714.db2.gz ZNHAJUTURWCQAG-ZETCQYMHSA-N 1 2 192.222 -0.858 20 30 ABEDLO N#CC[C@@H](O)CN1CC[NH2+]C[C@H]1C#N 1580055002 1170746907 /nfs/dbraw/zinc/74/69/07/1170746907.db2.gz DTESGQVOXUUJFB-RKDXNWHRSA-N 1 2 194.238 -0.942 20 30 ABEDLO N#CC[C@@H](O)CN1CC[NH2+]C[C@@H]1C#N 1580055000 1170747088 /nfs/dbraw/zinc/74/70/88/1170747088.db2.gz DTESGQVOXUUJFB-DTWKUNHWSA-N 1 2 194.238 -0.942 20 30 ABEDLO CNC(=O)C[NH2+][C@@H](C)CC#N 37871385 571804917 /nfs/dbraw/zinc/80/49/17/571804917.db2.gz YBJLHUYKPSWMMN-LURJTMIESA-N 1 2 155.201 -0.376 20 30 ABEDLO C[C@H]([NH2+][C@H](C)CC#N)C(N)=O 37871466 571807216 /nfs/dbraw/zinc/80/72/16/571807216.db2.gz JCFTYZBUKDHPFX-RITPCOANSA-N 1 2 155.201 -0.248 20 30 ABEDLO C[C@H](CC#N)[NH2+][C@H](C)C(N)=O 37871468 571809344 /nfs/dbraw/zinc/80/93/44/571809344.db2.gz JCFTYZBUKDHPFX-PHDIDXHHSA-N 1 2 155.201 -0.248 20 30 ABEDLO CNC(=O)C[NH2+][C@H](C)CC#N 37871386 571809420 /nfs/dbraw/zinc/80/94/20/571809420.db2.gz YBJLHUYKPSWMMN-ZCFIWIBFSA-N 1 2 155.201 -0.376 20 30 ABEDLO N#CCCC[NH+]1CCN(CCO)CC1 35151110 572014643 /nfs/dbraw/zinc/01/46/43/572014643.db2.gz TXDANYFOJDGAGH-UHFFFAOYSA-N 1 2 197.282 -0.100 20 30 ABEDLO OCC#CC[NH+]1CCOCC1 19805235 572027014 /nfs/dbraw/zinc/02/70/14/572027014.db2.gz MQFAHVUKHILUOM-UHFFFAOYSA-N 1 2 155.197 -0.686 20 30 ABEDLO C#CC[N@H+](C)CCCS(C)(=O)=O 687790258 572181301 /nfs/dbraw/zinc/18/13/01/572181301.db2.gz MQYPPQQNYXEJBD-UHFFFAOYSA-N 1 2 189.280 -0.014 20 30 ABEDLO C#CC[N@@H+](C)CCCS(C)(=O)=O 687790258 572181304 /nfs/dbraw/zinc/18/13/04/572181304.db2.gz MQYPPQQNYXEJBD-UHFFFAOYSA-N 1 2 189.280 -0.014 20 30 ABEDLO C[C@@H](CC#N)[NH2+]CCS(C)(=O)=O 37750516 572188385 /nfs/dbraw/zinc/18/83/85/572188385.db2.gz FTVKOYYGGJYQFU-ZETCQYMHSA-N 1 2 190.268 -0.077 20 30 ABEDLO C#CC[NH+]1CCN(C(=O)COC)CC1 70227109 572200952 /nfs/dbraw/zinc/20/09/52/572200952.db2.gz QKUBOOPMUVZLEM-UHFFFAOYSA-N 1 2 196.250 -0.590 20 30 ABEDLO C[N@H+](CCO)CCC#N 19966594 572208127 /nfs/dbraw/zinc/20/81/27/572208127.db2.gz JHGANGDIYRLEJL-UHFFFAOYSA-N 1 2 128.175 -0.176 20 30 ABEDLO C[N@@H+](CCO)CCC#N 19966594 572208128 /nfs/dbraw/zinc/20/81/28/572208128.db2.gz JHGANGDIYRLEJL-UHFFFAOYSA-N 1 2 128.175 -0.176 20 30 ABEDLO N#CCC[N@H+]1CCC[C@@H]1C(N)=O 20294739 572214396 /nfs/dbraw/zinc/21/43/96/572214396.db2.gz COSDJSNPIAWKJJ-SSDOTTSWSA-N 1 2 167.212 -0.150 20 30 ABEDLO N#CCC[N@@H+]1CCC[C@@H]1C(N)=O 20294739 572214399 /nfs/dbraw/zinc/21/43/99/572214399.db2.gz COSDJSNPIAWKJJ-SSDOTTSWSA-N 1 2 167.212 -0.150 20 30 ABEDLO C#CCNC(=O)[C@@H](C)[NH+]1CCOCC1 307053802 572329704 /nfs/dbraw/zinc/32/97/04/572329704.db2.gz VZKOHRDWJYRXFQ-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CC[N@H+]1CC(=O)N(C)C[C@@H]1C 307179512 572341113 /nfs/dbraw/zinc/34/11/13/572341113.db2.gz KLPVJQJMJLUCCW-QMMMGPOBSA-N 1 2 166.224 -0.218 20 30 ABEDLO C#CC[N@@H+]1CC(=O)N(C)C[C@@H]1C 307179512 572341118 /nfs/dbraw/zinc/34/11/18/572341118.db2.gz KLPVJQJMJLUCCW-QMMMGPOBSA-N 1 2 166.224 -0.218 20 30 ABEDLO C#CCNC(=O)C[N@H+](C)CC#C 307990242 572347023 /nfs/dbraw/zinc/34/70/23/572347023.db2.gz SQDQIAHVSVTXGR-UHFFFAOYSA-N 1 2 164.208 -0.699 20 30 ABEDLO C#CCNC(=O)C[N@@H+](C)CC#C 307990242 572347029 /nfs/dbraw/zinc/34/70/29/572347029.db2.gz SQDQIAHVSVTXGR-UHFFFAOYSA-N 1 2 164.208 -0.699 20 30 ABEDLO C#CC[NH+]1CCN(C(=O)C#CC)CC1 307164886 572354414 /nfs/dbraw/zinc/35/44/14/572354414.db2.gz KFJFBNYIFGPYDT-UHFFFAOYSA-N 1 2 190.246 -0.213 20 30 ABEDLO C#CC[N@H+]1CC(=O)N(C)C[C@H]1C 307179511 572385397 /nfs/dbraw/zinc/38/53/97/572385397.db2.gz KLPVJQJMJLUCCW-MRVPVSSYSA-N 1 2 166.224 -0.218 20 30 ABEDLO C#CC[N@@H+]1CC(=O)N(C)C[C@H]1C 307179511 572385400 /nfs/dbraw/zinc/38/54/00/572385400.db2.gz KLPVJQJMJLUCCW-MRVPVSSYSA-N 1 2 166.224 -0.218 20 30 ABEDLO C#CC[N@H+](C)CCNS(C)(=O)=O 308007413 572393311 /nfs/dbraw/zinc/39/33/11/572393311.db2.gz IHCJVZNECSGBEH-UHFFFAOYSA-N 1 2 190.268 -0.899 20 30 ABEDLO C#CC[N@@H+](C)CCNS(C)(=O)=O 308007413 572393314 /nfs/dbraw/zinc/39/33/14/572393314.db2.gz IHCJVZNECSGBEH-UHFFFAOYSA-N 1 2 190.268 -0.899 20 30 ABEDLO C#CC[N@@H+]1CCO[C@H](COC)C1 307315937 572436080 /nfs/dbraw/zinc/43/60/80/572436080.db2.gz MXDZCVLURCBQIU-VIFPVBQESA-N 1 2 169.224 -0.033 20 30 ABEDLO C#CC[N@H+]1CCO[C@H](COC)C1 307315937 572436084 /nfs/dbraw/zinc/43/60/84/572436084.db2.gz MXDZCVLURCBQIU-VIFPVBQESA-N 1 2 169.224 -0.033 20 30 ABEDLO C#CC[N@@H+](C)Cc1cnnn1C 307372330 572454653 /nfs/dbraw/zinc/45/46/53/572454653.db2.gz QVJDMJFPRHOXTC-UHFFFAOYSA-N 1 2 164.212 -0.120 20 30 ABEDLO C#CC[N@H+](C)Cc1cnnn1C 307372330 572454658 /nfs/dbraw/zinc/45/46/58/572454658.db2.gz QVJDMJFPRHOXTC-UHFFFAOYSA-N 1 2 164.212 -0.120 20 30 ABEDLO C=C[C@H](C)ONC(=O)C[NH3+] 307470214 572507638 /nfs/dbraw/zinc/50/76/38/572507638.db2.gz OAFLOHFSACQRBD-YFKPBYRVSA-N 1 2 144.174 -0.433 20 30 ABEDLO C=C[C@@H](C)ONC(=O)C[NH3+] 307470213 572531968 /nfs/dbraw/zinc/53/19/68/572531968.db2.gz OAFLOHFSACQRBD-RXMQYKEDSA-N 1 2 144.174 -0.433 20 30 ABEDLO C#C[C@@H](C)[N@H+](C)Cc1nc(=O)[nH][nH]1 307572580 572574999 /nfs/dbraw/zinc/57/49/99/572574999.db2.gz FPSLOURXGFXPKR-ZCFIWIBFSA-N 1 2 180.211 -0.449 20 30 ABEDLO C#C[C@@H](C)[N@@H+](C)Cc1nc(=O)[nH][nH]1 307572580 572575002 /nfs/dbraw/zinc/57/50/02/572575002.db2.gz FPSLOURXGFXPKR-ZCFIWIBFSA-N 1 2 180.211 -0.449 20 30 ABEDLO NC(=[NH+]OCCO)[C@@H]1CCCO1 308085392 572647013 /nfs/dbraw/zinc/64/70/13/572647013.db2.gz NDRPWROONJDRPN-LURJTMIESA-N 1 2 174.200 -0.554 20 30 ABEDLO NC(=[NH+]OCCO)[C@H]1CCCO1 308085393 572647438 /nfs/dbraw/zinc/64/74/38/572647438.db2.gz NDRPWROONJDRPN-ZCFIWIBFSA-N 1 2 174.200 -0.554 20 30 ABEDLO C#CC[N@@H+](CC(N)=O)C1CC1 307645209 572650671 /nfs/dbraw/zinc/65/06/71/572650671.db2.gz XPEASGCWOXQXPP-UHFFFAOYSA-N 1 2 152.197 -0.431 20 30 ABEDLO C#CC[N@H+](CC(N)=O)C1CC1 307645209 572650673 /nfs/dbraw/zinc/65/06/73/572650673.db2.gz XPEASGCWOXQXPP-UHFFFAOYSA-N 1 2 152.197 -0.431 20 30 ABEDLO NC(CCO)=[NH+]O[C@@H]1CCOC1 308086506 572655196 /nfs/dbraw/zinc/65/51/96/572655196.db2.gz ONQNOHHZSWSVED-ZCFIWIBFSA-N 1 2 174.200 -0.554 20 30 ABEDLO NC(CCO)=[NH+]O[C@H]1CCOC1 308086505 572657269 /nfs/dbraw/zinc/65/72/69/572657269.db2.gz ONQNOHHZSWSVED-LURJTMIESA-N 1 2 174.200 -0.554 20 30 ABEDLO C#CC(=O)N1CCn2c[nH+]cc2C1 306553063 572670057 /nfs/dbraw/zinc/67/00/57/572670057.db2.gz JMTJYGXJVBKMRK-UHFFFAOYSA-N 1 2 175.191 -0.142 20 30 ABEDLO C#CC(=O)N1CC(n2cc[nH+]c2)C1 306569038 572679813 /nfs/dbraw/zinc/67/98/13/572679813.db2.gz KFPASJUYADNVGX-UHFFFAOYSA-N 1 2 175.191 -0.100 20 30 ABEDLO C#CC[N@@H+](C)Cc1nc(=O)[nH][nH]1 306553601 572700286 /nfs/dbraw/zinc/70/02/86/572700286.db2.gz DYAZQNLGLYRWBE-UHFFFAOYSA-N 1 2 166.184 -0.837 20 30 ABEDLO C#CC[N@H+](C)Cc1nc(=O)[nH][nH]1 306553601 572700290 /nfs/dbraw/zinc/70/02/90/572700290.db2.gz DYAZQNLGLYRWBE-UHFFFAOYSA-N 1 2 166.184 -0.837 20 30 ABEDLO C#CCNC(=O)C[NH+]1CCSCC1 106869680 572763659 /nfs/dbraw/zinc/76/36/59/572763659.db2.gz CEYPEUGCNGPOER-UHFFFAOYSA-N 1 2 198.291 -0.215 20 30 ABEDLO C#CC[N@@H+]1CCN(C)C(=O)[C@@H]1C 307750777 572784456 /nfs/dbraw/zinc/78/44/56/572784456.db2.gz LBVCBKIAIKUDAJ-QMMMGPOBSA-N 1 2 166.224 -0.218 20 30 ABEDLO C#CC[N@H+]1CCN(C)C(=O)[C@@H]1C 307750777 572784459 /nfs/dbraw/zinc/78/44/59/572784459.db2.gz LBVCBKIAIKUDAJ-QMMMGPOBSA-N 1 2 166.224 -0.218 20 30 ABEDLO C#CC[N@H+]1CCN(C)C(=O)[C@H]1C 307750776 572798979 /nfs/dbraw/zinc/79/89/79/572798979.db2.gz LBVCBKIAIKUDAJ-MRVPVSSYSA-N 1 2 166.224 -0.218 20 30 ABEDLO C#CC[N@@H+]1CCN(C)C(=O)[C@H]1C 307750776 572798975 /nfs/dbraw/zinc/79/89/75/572798975.db2.gz LBVCBKIAIKUDAJ-MRVPVSSYSA-N 1 2 166.224 -0.218 20 30 ABEDLO COC[C@@H](C)O[NH+]=C(N)CCO 308141899 572828843 /nfs/dbraw/zinc/82/88/43/572828843.db2.gz HWFYNEGAPAHZRM-ZCFIWIBFSA-N 1 2 176.216 -0.308 20 30 ABEDLO COC[C@H](C)O[NH+]=C(N)CCO 308141898 572829212 /nfs/dbraw/zinc/82/92/12/572829212.db2.gz HWFYNEGAPAHZRM-LURJTMIESA-N 1 2 176.216 -0.308 20 30 ABEDLO C#CCNC(=O)[C@H](C)[NH+]1CCOCC1 307053803 572876579 /nfs/dbraw/zinc/87/65/79/572876579.db2.gz VZKOHRDWJYRXFQ-VIFPVBQESA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CC(=O)NCCc1c[nH+]cn1C 307098607 572879400 /nfs/dbraw/zinc/87/94/00/572879400.db2.gz QUGBOHNJHBWUHK-UHFFFAOYSA-N 1 2 177.207 -0.288 20 30 ABEDLO C#CC[N@@H+](C)CC(=O)N1CCC1 307973616 572895393 /nfs/dbraw/zinc/89/53/93/572895393.db2.gz IYNXUUTYPJCEQK-UHFFFAOYSA-N 1 2 166.224 -0.216 20 30 ABEDLO C#CC[N@H+](C)CC(=O)N1CCC1 307973616 572895396 /nfs/dbraw/zinc/89/53/96/572895396.db2.gz IYNXUUTYPJCEQK-UHFFFAOYSA-N 1 2 166.224 -0.216 20 30 ABEDLO C#CC[N@H+]1C[C@H](C)O[C@H](CO)C1 299918879 572985432 /nfs/dbraw/zinc/98/54/32/572985432.db2.gz VSPJBDSRJZQJSG-IUCAKERBSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@@H+]1C[C@H](C)O[C@H](CO)C1 299918879 572985433 /nfs/dbraw/zinc/98/54/33/572985433.db2.gz VSPJBDSRJZQJSG-IUCAKERBSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@@H+]1C[C@@H](CO)O[C@H](C)C1 299918878 572985837 /nfs/dbraw/zinc/98/58/37/572985837.db2.gz VSPJBDSRJZQJSG-BDAKNGLRSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CC[N@H+]1C[C@@H](CO)O[C@H](C)C1 299918878 572985838 /nfs/dbraw/zinc/98/58/38/572985838.db2.gz VSPJBDSRJZQJSG-BDAKNGLRSA-N 1 2 169.224 -0.299 20 30 ABEDLO C#CCC[N@@H+](C)CCS(C)(=O)=O 86854822 572986350 /nfs/dbraw/zinc/98/63/50/572986350.db2.gz GBEJSNWHTHYQJX-UHFFFAOYSA-N 1 2 189.280 -0.014 20 30 ABEDLO C#CCC[N@H+](C)CCS(C)(=O)=O 86854822 572986351 /nfs/dbraw/zinc/98/63/51/572986351.db2.gz GBEJSNWHTHYQJX-UHFFFAOYSA-N 1 2 189.280 -0.014 20 30 ABEDLO COC(=O)[C@@H]([NH3+])CCC#N 104599267 573057139 /nfs/dbraw/zinc/05/71/39/573057139.db2.gz LRYNCVZEXSEHKB-YFKPBYRVSA-N 1 2 142.158 -0.210 20 30 ABEDLO C[C@@H](CC#N)[NH2+]CC(=O)NCC#N 308256599 573102055 /nfs/dbraw/zinc/10/20/55/573102055.db2.gz LAKRNNNBRUNPER-ZETCQYMHSA-N 1 2 180.211 -0.482 20 30 ABEDLO CNC(=O)CO[NH+]=C(N)[C@@H](C)OC 308273254 573127469 /nfs/dbraw/zinc/12/74/69/573127469.db2.gz UCBJTBBKWXGHAF-RXMQYKEDSA-N 1 2 189.215 -0.944 20 30 ABEDLO N#CCNC(=O)Cn1cc[nH+]c1 82615235 573128692 /nfs/dbraw/zinc/12/86/92/573128692.db2.gz JUGUWOIWWJHUMJ-UHFFFAOYSA-N 1 2 164.168 -0.477 20 30 ABEDLO CNC(=O)CO[NH+]=C(N)[C@H](C)OC 308273259 573131452 /nfs/dbraw/zinc/13/14/52/573131452.db2.gz UCBJTBBKWXGHAF-YFKPBYRVSA-N 1 2 189.215 -0.944 20 30 ABEDLO N#CCC(=O)NCc1[nH]cc[nH+]1 82737561 573164573 /nfs/dbraw/zinc/16/45/73/573164573.db2.gz KLIFLZHYARLUMI-UHFFFAOYSA-N 1 2 164.168 -0.060 20 30 ABEDLO C#CCNC(=O)C[N@@H+]1CCO[C@H](C)C1 106004269 573286634 /nfs/dbraw/zinc/28/66/34/573286634.db2.gz FMOBHWQMSWHQRA-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO C#CCNC(=O)C[N@H+]1CCO[C@H](C)C1 106004269 573286640 /nfs/dbraw/zinc/28/66/40/573286640.db2.gz FMOBHWQMSWHQRA-SECBINFHSA-N 1 2 196.250 -0.544 20 30 ABEDLO C=C[C@H](CO)[NH2+]Cc1cn(C)nn1 308357522 573354311 /nfs/dbraw/zinc/35/43/11/573354311.db2.gz BKFYZXWBCCKURL-SSDOTTSWSA-N 1 2 182.227 -0.548 20 30 ABEDLO NC(=[NH+]OCCCO)[C@@H]1CCCO1 308389554 573425877 /nfs/dbraw/zinc/42/58/77/573425877.db2.gz XDTRQXMTNQZHRW-ZETCQYMHSA-N 1 2 188.227 -0.163 20 30 ABEDLO NC(=[NH+]OCCCO)[C@H]1CCCO1 308389552 573425962 /nfs/dbraw/zinc/42/59/62/573425962.db2.gz XDTRQXMTNQZHRW-SSDOTTSWSA-N 1 2 188.227 -0.163 20 30 ABEDLO C[C@@H](C#N)OCC[N@@H+]1CCNC(=O)C1 308594915 573482772 /nfs/dbraw/zinc/48/27/72/573482772.db2.gz RGBYIIKSAHCLAC-QMMMGPOBSA-N 1 2 197.238 -0.653 20 30 ABEDLO C[C@@H](C#N)OCC[N@H+]1CCNC(=O)C1 308594915 573482777 /nfs/dbraw/zinc/48/27/77/573482777.db2.gz RGBYIIKSAHCLAC-QMMMGPOBSA-N 1 2 197.238 -0.653 20 30 ABEDLO C=C(CO)C(=O)NCc1[nH]cc[nH+]1 308396982 573511888 /nfs/dbraw/zinc/51/18/88/573511888.db2.gz FMKVIDJWWAZKII-UHFFFAOYSA-N 1 2 181.195 -0.426 20 30 ABEDLO C#CCOCC[N@@H+](C)CC(=O)OC 308406173 573612556 /nfs/dbraw/zinc/61/25/56/573612556.db2.gz JTCPNGXASOTYTA-UHFFFAOYSA-N 1 2 185.223 -0.259 20 30 ABEDLO C#CCOCC[N@H+](C)CC(=O)OC 308406173 573612561 /nfs/dbraw/zinc/61/25/61/573612561.db2.gz JTCPNGXASOTYTA-UHFFFAOYSA-N 1 2 185.223 -0.259 20 30 ABEDLO COCC#CCO[NH+]=C(N)CCO 308414346 573677328 /nfs/dbraw/zinc/67/73/28/573677328.db2.gz MQTNATAIUYMJLY-UHFFFAOYSA-N 1 2 186.211 -0.693 20 30 ABEDLO N#C[C@H]1CCC[N@@H+](C[C@H](O)CO)C1 122085922 573695975 /nfs/dbraw/zinc/69/59/75/573695975.db2.gz RCIMIRTUKXOBJU-BDAKNGLRSA-N 1 2 184.239 -0.425 20 30 ABEDLO N#C[C@H]1CCC[N@H+](C[C@H](O)CO)C1 122085922 573695978 /nfs/dbraw/zinc/69/59/78/573695978.db2.gz RCIMIRTUKXOBJU-BDAKNGLRSA-N 1 2 184.239 -0.425 20 30 ABEDLO N#CCC(=O)NCc1c[nH+]c[nH]1 84081215 573762869 /nfs/dbraw/zinc/76/28/69/573762869.db2.gz BEUFZNSPTYSIOS-UHFFFAOYSA-N 1 2 164.168 -0.060 20 30 ABEDLO N#CCC(=O)NCc1c[nH]c[nH+]1 84081215 573762871 /nfs/dbraw/zinc/76/28/71/573762871.db2.gz BEUFZNSPTYSIOS-UHFFFAOYSA-N 1 2 164.168 -0.060 20 30 ABEDLO C[C@H]([NH2+]C[C@H](C#N)CCC#N)C(N)=O 308750116 573824312 /nfs/dbraw/zinc/82/43/12/573824312.db2.gz UCHGLTPQXNUXPV-YUMQZZPRSA-N 1 2 194.238 -0.107 20 30 ABEDLO C[C@@H]1CO[C@H](C#N)C[NH2+]1 87204541 573828115 /nfs/dbraw/zinc/82/81/15/573828115.db2.gz GVFGKGLHSFVTTB-PHDIDXHHSA-N 1 2 126.159 -0.113 20 30 ABEDLO C[C@@H]1C[NH2+]C[C@H](C#N)O1 87204519 573828203 /nfs/dbraw/zinc/82/82/03/573828203.db2.gz IDNDNHKBJHXYGF-RITPCOANSA-N 1 2 126.159 -0.113 20 30 ABEDLO C[C@H]1C[NH2+]C[C@@H](C#N)O1 87204527 573828434 /nfs/dbraw/zinc/82/84/34/573828434.db2.gz IDNDNHKBJHXYGF-NTSWFWBYSA-N 1 2 126.159 -0.113 20 30 ABEDLO C[C@H]1C[NH2+]C[C@H](C#N)O1 87204522 573828559 /nfs/dbraw/zinc/82/85/59/573828559.db2.gz IDNDNHKBJHXYGF-WDSKDSINSA-N 1 2 126.159 -0.113 20 30 ABEDLO C[C@@H]1CO[C@@H](C#N)C[NH2+]1 87204546 573828629 /nfs/dbraw/zinc/82/86/29/573828629.db2.gz GVFGKGLHSFVTTB-RITPCOANSA-N 1 2 126.159 -0.113 20 30 ABEDLO C[C@H]1CO[C@H](C#N)C[NH2+]1 87204544 573829096 /nfs/dbraw/zinc/82/90/96/573829096.db2.gz GVFGKGLHSFVTTB-NTSWFWBYSA-N 1 2 126.159 -0.113 20 30 ABEDLO Cc1[nH]c(C(=O)NCC#CCO)c[nH+]1 670447645 486740731 /nfs/dbraw/zinc/74/07/31/486740731.db2.gz WBYAMNNCRMWIOF-UHFFFAOYSA-N 1 2 193.206 -0.556 20 30 ABEDLO C=CCC[C@H](O)C[N@@H+]1CCNC(=O)C1 675485763 486838806 /nfs/dbraw/zinc/83/88/06/486838806.db2.gz DVEUEPOUJAIVEW-VIFPVBQESA-N 1 2 198.266 -0.255 20 30 ABEDLO C=CCC[C@H](O)C[N@H+]1CCNC(=O)C1 675485763 486838810 /nfs/dbraw/zinc/83/88/10/486838810.db2.gz DVEUEPOUJAIVEW-VIFPVBQESA-N 1 2 198.266 -0.255 20 30 ABEDLO C=CCC[C@@H](O)C[N@@H+]1CCNC(=O)C1 675485760 486838864 /nfs/dbraw/zinc/83/88/64/486838864.db2.gz DVEUEPOUJAIVEW-SECBINFHSA-N 1 2 198.266 -0.255 20 30 ABEDLO C=CCC[C@@H](O)C[N@H+]1CCNC(=O)C1 675485760 486838866 /nfs/dbraw/zinc/83/88/66/486838866.db2.gz DVEUEPOUJAIVEW-SECBINFHSA-N 1 2 198.266 -0.255 20 30 ABEDLO COCC#CC[N@H+](C)CC(=O)N(C)C 677132676 486879400 /nfs/dbraw/zinc/87/94/00/486879400.db2.gz MKVXRKYDRDOPBJ-UHFFFAOYSA-N 1 2 198.266 -0.344 20 30 ABEDLO COCC#CC[N@@H+](C)CC(=O)N(C)C 677132676 486879407 /nfs/dbraw/zinc/87/94/07/486879407.db2.gz MKVXRKYDRDOPBJ-UHFFFAOYSA-N 1 2 198.266 -0.344 20 30 ABEDLO CCNC(=O)C[N@H+](C)CC#CCOC 677818193 486901523 /nfs/dbraw/zinc/90/15/23/486901523.db2.gz HDYLSRAKSBEPQA-UHFFFAOYSA-N 1 2 198.266 -0.296 20 30 ABEDLO CCNC(=O)C[N@@H+](C)CC#CCOC 677818193 486901525 /nfs/dbraw/zinc/90/15/25/486901525.db2.gz HDYLSRAKSBEPQA-UHFFFAOYSA-N 1 2 198.266 -0.296 20 30 ABEDLO C=CC[N@H+]1CCN(CCOC)C(=O)C1 678171516 486922941 /nfs/dbraw/zinc/92/29/41/486922941.db2.gz LTZVCGPYEAWGGK-UHFFFAOYSA-N 1 2 198.266 -0.037 20 30 ABEDLO C=CC[N@@H+]1CCN(CCOC)C(=O)C1 678171516 486922945 /nfs/dbraw/zinc/92/29/45/486922945.db2.gz LTZVCGPYEAWGGK-UHFFFAOYSA-N 1 2 198.266 -0.037 20 30 ABEDLO CC#CC[N@@H+]1CCOC[C@H]1CO 159255909 486971442 /nfs/dbraw/zinc/97/14/42/486971442.db2.gz JCWTXTYVQSJSAX-SECBINFHSA-N 1 2 169.224 -0.297 20 30 ABEDLO CC#CC[N@H+]1CCOC[C@H]1CO 159255909 486971450 /nfs/dbraw/zinc/97/14/50/486971450.db2.gz JCWTXTYVQSJSAX-SECBINFHSA-N 1 2 169.224 -0.297 20 30 ABEDLO CC#CC[NH2+]Cc1cn(CCO)nn1 167714523 487001361 /nfs/dbraw/zinc/00/13/61/487001361.db2.gz RPRNIIJERBRHPI-UHFFFAOYSA-N 1 2 194.238 -0.617 20 30 ABEDLO C=CCN(C)C(=O)C[NH+]1CCOCC1 681749376 487037733 /nfs/dbraw/zinc/03/77/33/487037733.db2.gz PDKAFZFZGGPGKG-UHFFFAOYSA-N 1 2 198.266 -0.037 20 30 ABEDLO C=CCNC(=O)C[N@H+](CC)CC(N)=O 682778487 487071369 /nfs/dbraw/zinc/07/13/69/487071369.db2.gz HBIXNOAZMLRUCB-UHFFFAOYSA-N 1 2 199.254 -0.904 20 30 ABEDLO C=CCNC(=O)C[N@@H+](CC)CC(N)=O 682778487 487071371 /nfs/dbraw/zinc/07/13/71/487071371.db2.gz HBIXNOAZMLRUCB-UHFFFAOYSA-N 1 2 199.254 -0.904 20 30 ABEDLO CO[C@@H]1COC[C@H]1[NH2+]CCC#N 592151773 487299600 /nfs/dbraw/zinc/29/96/00/487299600.db2.gz RNOSFAMULORRJN-HTQZYQBOSA-N 1 2 170.212 -0.097 20 30 ABEDLO CC#CC[N@@H+]1CCN(C)C[C@H]1CO 606257127 487303401 /nfs/dbraw/zinc/30/34/01/487303401.db2.gz HMKZAJQUEFPLIV-JTQLQIEISA-N 1 2 182.267 -0.382 20 30 ABEDLO CC#CC[N@H+]1CCN(C)C[C@H]1CO 606257127 487303404 /nfs/dbraw/zinc/30/34/04/487303404.db2.gz HMKZAJQUEFPLIV-JTQLQIEISA-N 1 2 182.267 -0.382 20 30 ABEDLO CC#CC[N@@H+]1CCN(C)C[C@@H]1CO 606257128 487303480 /nfs/dbraw/zinc/30/34/80/487303480.db2.gz HMKZAJQUEFPLIV-SNVBAGLBSA-N 1 2 182.267 -0.382 20 30 ABEDLO CC#CC[N@H+]1CCN(C)C[C@@H]1CO 606257128 487303482 /nfs/dbraw/zinc/30/34/82/487303482.db2.gz HMKZAJQUEFPLIV-SNVBAGLBSA-N 1 2 182.267 -0.382 20 30 ABEDLO C=C[C@@H](O)C(=O)NCCn1cc[nH+]c1 666353381 487326924 /nfs/dbraw/zinc/32/69/24/487326924.db2.gz VWINOLAUTWWNDX-MRVPVSSYSA-N 1 2 195.222 -0.454 20 30 ABEDLO C=C[C@H](O)C(=O)NCCn1cc[nH+]c1 666353382 487327395 /nfs/dbraw/zinc/32/73/95/487327395.db2.gz VWINOLAUTWWNDX-QMMMGPOBSA-N 1 2 195.222 -0.454 20 30 ABEDLO C=C[C@@H](O)C(=O)N(C)Cc1[nH]cc[nH+]1 668447881 487362458 /nfs/dbraw/zinc/36/24/58/487362458.db2.gz CXMBIWVTECWSLP-SSDOTTSWSA-N 1 2 195.222 -0.085 20 30 ABEDLO C=C[C@H](O)C(=O)N(C)Cc1[nH]cc[nH+]1 668447882 487362597 /nfs/dbraw/zinc/36/25/97/487362597.db2.gz CXMBIWVTECWSLP-ZETCQYMHSA-N 1 2 195.222 -0.085 20 30 ABEDLO C=C[C@@H](O)C(=O)NCCc1[nH]cc[nH+]1 668536470 487364030 /nfs/dbraw/zinc/36/40/30/487364030.db2.gz UHLIAPXIJMRZCK-SSDOTTSWSA-N 1 2 195.222 -0.385 20 30 ABEDLO C=C[C@H](O)C(=O)NCCc1[nH]cc[nH+]1 668536471 487364048 /nfs/dbraw/zinc/36/40/48/487364048.db2.gz UHLIAPXIJMRZCK-ZETCQYMHSA-N 1 2 195.222 -0.385 20 30 ABEDLO C=C[C@@](C)(O)C(=O)NCc1[nH]cc[nH+]1 668604301 487364725 /nfs/dbraw/zinc/36/47/25/487364725.db2.gz NFXMSZNBHQTHMW-SECBINFHSA-N 1 2 195.222 -0.037 20 30 ABEDLO C=C[C@](C)(O)C(=O)NCc1[nH]cc[nH+]1 668604302 487365059 /nfs/dbraw/zinc/36/50/59/487365059.db2.gz NFXMSZNBHQTHMW-VIFPVBQESA-N 1 2 195.222 -0.037 20 30 ABEDLO C=C[C@H](O)C(=O)NCc1c[nH+]c[nH]1 668994340 487370333 /nfs/dbraw/zinc/37/03/33/487370333.db2.gz NCEDUDQXLMJWGH-ZETCQYMHSA-N 1 2 181.195 -0.427 20 30 ABEDLO C=C[C@H](O)C(=O)NCc1c[nH]c[nH+]1 668994340 487370336 /nfs/dbraw/zinc/37/03/36/487370336.db2.gz NCEDUDQXLMJWGH-ZETCQYMHSA-N 1 2 181.195 -0.427 20 30 ABEDLO C=C[C@@H](O)C(=O)NCc1c[nH+]c[nH]1 668994339 487370349 /nfs/dbraw/zinc/37/03/49/487370349.db2.gz NCEDUDQXLMJWGH-SSDOTTSWSA-N 1 2 181.195 -0.427 20 30 ABEDLO C=C[C@@H](O)C(=O)NCc1c[nH]c[nH+]1 668994339 487370351 /nfs/dbraw/zinc/37/03/51/487370351.db2.gz NCEDUDQXLMJWGH-SSDOTTSWSA-N 1 2 181.195 -0.427 20 30 ABEDLO C=C[C@](C)(O)C(=O)NCc1c[nH+]c[nH]1 668996082 487370834 /nfs/dbraw/zinc/37/08/34/487370834.db2.gz UQEIPURHBQUFNK-VIFPVBQESA-N 1 2 195.222 -0.037 20 30 ABEDLO C=C[C@](C)(O)C(=O)NCc1c[nH]c[nH+]1 668996082 487370836 /nfs/dbraw/zinc/37/08/36/487370836.db2.gz UQEIPURHBQUFNK-VIFPVBQESA-N 1 2 195.222 -0.037 20 30 ABEDLO C=C[C@@](C)(O)C(=O)NCc1c[nH+]c[nH]1 668996081 487370900 /nfs/dbraw/zinc/37/09/00/487370900.db2.gz UQEIPURHBQUFNK-SECBINFHSA-N 1 2 195.222 -0.037 20 30 ABEDLO C=C[C@@](C)(O)C(=O)NCc1c[nH]c[nH+]1 668996081 487370902 /nfs/dbraw/zinc/37/09/02/487370902.db2.gz UQEIPURHBQUFNK-SECBINFHSA-N 1 2 195.222 -0.037 20 30 ABEDLO