smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH][n-]c2c1C[C@H]1C[C@@H]2Cc2[n-][nH]c(=O)c21 ZINC000000136180 383832342 /nfs/dbraw/zinc/83/23/42/383832342.db2.gz GVKVYSSHNILCDH-UAKXSSHOSA-N -2 3 232.243 -0.380 10 0 BBAEHL Nc1nc2c(c(=O)[n-]1)C[C@H](C(=O)[O-])CC2 ZINC000001596729 356987785 /nfs/dbraw/zinc/98/77/85/356987785.db2.gz QAOJEJCLYKVKFM-SCSAIBSYSA-N -2 3 209.205 -0.458 10 0 BBAEHL Nc1nc2c(c(=O)[n-]1)C[C@@H](C(=O)[O-])CC2 ZINC000002042609 360478772 /nfs/dbraw/zinc/47/87/72/360478772.db2.gz QAOJEJCLYKVKFM-BYPYZUCNSA-N -2 3 209.205 -0.458 10 0 BBAEHL N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002530790 571683352 /nfs/dbraw/zinc/68/33/52/571683352.db2.gz YBTCBQBIJKGSJP-NKWVEPMBSA-N -2 3 244.247 -0.746 10 0 endogenous,in-man BBAEHL CC[C@H](N[C@@H](CCC(N)=O)C(=O)[O-])C(=O)[O-] ZINC000003650149 342735839 /nfs/dbraw/zinc/73/58/39/342735839.db2.gz LGDYPMBAVODMSA-WDSKDSINSA-N -2 3 232.236 -0.842 10 0 BBAEHL CC(C)C[C@@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-] ZINC000004533963 571687162 /nfs/dbraw/zinc/68/71/62/571687162.db2.gz IYJILWQAFPUBHP-NKWVEPMBSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL CC(C)C[C@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-] ZINC000004533964 187246876 /nfs/dbraw/zinc/24/68/76/187246876.db2.gz IYJILWQAFPUBHP-RQJHMYQMSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL CC(C)C[C@@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-] ZINC000004533965 571687083 /nfs/dbraw/zinc/68/70/83/571687083.db2.gz IYJILWQAFPUBHP-RNFRBKRXSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL CC(C)C[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000004556701 571687125 /nfs/dbraw/zinc/68/71/25/571687125.db2.gz DVCSNHXRZUVYAM-RQJHMYQMSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL CC(C)C[C@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004556702 571687142 /nfs/dbraw/zinc/68/71/42/571687142.db2.gz DVCSNHXRZUVYAM-NKWVEPMBSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL CC(C)C[C@@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000004556703 571687193 /nfs/dbraw/zinc/68/71/93/571687193.db2.gz DVCSNHXRZUVYAM-RNFRBKRXSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL CN(C)C(C)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000005189957 172398017 /nfs/dbraw/zinc/39/80/17/172398017.db2.gz SCOXZKRXKMRCCY-UHFFFAOYSA-N -4 3 233.097 -0.423 10 0 BBAEHL CNC(C)(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000005189970 173321392 /nfs/dbraw/zinc/32/13/92/173321392.db2.gz XXZUNONBFXFHFH-UHFFFAOYSA-N -4 3 219.070 -0.765 10 0 BBAEHL CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000005319514 386124272 /nfs/dbraw/zinc/12/42/72/386124272.db2.gz VTXYPEKJZXRXJB-UHFFFAOYSA-N -4 3 219.070 -0.811 10 0 BBAEHL CC(C)N(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000005442042 346225139 /nfs/dbraw/zinc/22/51/39/346225139.db2.gz MOJRXHQNPURCNP-UHFFFAOYSA-N -4 3 247.124 -0.033 10 0 BBAEHL CCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000005647701 169172001 /nfs/dbraw/zinc/17/20/01/169172001.db2.gz HSEVIBLFMJQZMK-UHFFFAOYSA-N -4 3 247.124 -0.031 10 0 BBAEHL CN(C)C(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000005957386 172397032 /nfs/dbraw/zinc/39/70/32/172397032.db2.gz BFDMEODWJJUORJ-UHFFFAOYSA-N -4 3 219.070 -0.813 10 0 BBAEHL Cc1ncc(CS(=O)(=O)[O-])c(=O)[n-]1 ZINC000006621802 180163082 /nfs/dbraw/zinc/16/30/82/180163082.db2.gz UEKRVZILAULIFL-UHFFFAOYSA-N -2 3 204.207 -0.534 10 0 BBAEHL CC(C)[C@@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-] ZINC000008951862 571693479 /nfs/dbraw/zinc/69/34/79/571693479.db2.gz CPMKYMGGYUFOHS-IYSWYEEDSA-N -2 3 232.236 -0.986 10 0 endogenous,in-man BBAEHL CC(C)[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-] ZINC000008951863 571693165 /nfs/dbraw/zinc/69/31/65/571693165.db2.gz CPMKYMGGYUFOHS-CAHLUQPWSA-N -2 3 232.236 -0.986 10 0 endogenous,in-man BBAEHL CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-] ZINC000013518994 560218344 /nfs/dbraw/zinc/21/83/44/560218344.db2.gz BSWHERGFUNMWGS-HAFWLYHUSA-N -2 3 246.263 -0.596 10 0 endogenous,in-vitro BBAEHL N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013531489 571703601 /nfs/dbraw/zinc/70/36/01/571703601.db2.gz YBTCBQBIJKGSJP-BQBZGAKWSA-N -2 3 244.247 -0.746 10 0 endogenous,in-man BBAEHL CC(C)[C@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-] ZINC000013545172 574413328 /nfs/dbraw/zinc/41/33/28/574413328.db2.gz JMUSJEASGJRVEU-FSPLSTOPSA-N -2 3 232.236 -0.986 10 0 endogenous,in-vitro BBAEHL NC(=O)CSc1nc([O-])cc(=O)[n-]1 ZINC000013881391 181240286 /nfs/dbraw/zinc/24/02/86/181240286.db2.gz NDNYRKMPSRDMRR-UHFFFAOYSA-N -2 3 201.207 -0.947 10 0 BBAEHL O=C([O-])[C@H](CO)NC(=O)c1ccccc1[O-] ZINC000014696228 182285957 /nfs/dbraw/zinc/28/59/57/182285957.db2.gz SAEFXOJAEDXDBM-ZETCQYMHSA-N -2 3 225.200 -0.433 10 0 BBAEHL CC(C)[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-] ZINC000017724854 188280475 /nfs/dbraw/zinc/28/04/75/188280475.db2.gz CPMKYMGGYUFOHS-VDTYLAMSSA-N -2 3 232.236 -0.986 10 0 endogenous,in-man BBAEHL O=C([O-])[C@@H](CO)NC(=O)c1ccc([O-])cc1 ZINC000019385227 182323225 /nfs/dbraw/zinc/32/32/25/182323225.db2.gz FICFYIWJXYMEGR-MRVPVSSYSA-N -2 3 225.200 -0.433 10 0 BBAEHL O=C([O-])[C@H](CO)NC(=O)c1ccc([O-])cc1 ZINC000019385229 182286636 /nfs/dbraw/zinc/28/66/36/182286636.db2.gz FICFYIWJXYMEGR-QMMMGPOBSA-N -2 3 225.200 -0.433 10 0 BBAEHL C[C@H](O)[C@@H](NC(=O)c1ccc([O-])cc1)C(=O)[O-] ZINC000019394430 177007738 /nfs/dbraw/zinc/00/77/38/177007738.db2.gz ZAXYMANUDAAWPF-IMTBSYHQSA-N -2 3 239.227 -0.044 10 0 BBAEHL C[C@H](O)[C@H](NC(=O)c1ccc([O-])cc1)C(=O)[O-] ZINC000019394435 177014247 /nfs/dbraw/zinc/01/42/47/177014247.db2.gz ZAXYMANUDAAWPF-RCOVLWMOSA-N -2 3 239.227 -0.044 10 0 BBAEHL Cc1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c1[O-] ZINC000019801844 179020668 /nfs/dbraw/zinc/02/06/68/179020668.db2.gz NPYFLSASROVTPI-QMMMGPOBSA-N -2 3 239.227 -0.124 10 0 BBAEHL C[C@H](O)[C@@H](NC(=O)c1cccc([O-])c1)C(=O)[O-] ZINC000021957918 177007111 /nfs/dbraw/zinc/00/71/11/177007111.db2.gz ANABFIVKTLXTAZ-IMTBSYHQSA-N -2 3 239.227 -0.044 10 0 BBAEHL C[C@H](O)[C@H](NC(=O)c1cccc([O-])c1)C(=O)[O-] ZINC000021957925 177014348 /nfs/dbraw/zinc/01/43/48/177014348.db2.gz ANABFIVKTLXTAZ-RCOVLWMOSA-N -2 3 239.227 -0.044 10 0 BBAEHL C[C@H](O)[C@@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000021963855 177007673 /nfs/dbraw/zinc/00/76/73/177007673.db2.gz KJMBSPDHGZTDJO-IMTBSYHQSA-N -2 3 239.227 -0.044 10 0 BBAEHL C[C@H](O)[C@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000021963865 177013844 /nfs/dbraw/zinc/01/38/44/177013844.db2.gz KJMBSPDHGZTDJO-RCOVLWMOSA-N -2 3 239.227 -0.044 10 0 BBAEHL O=C([O-])CN[C@@H](c1ccccc1)[C@H](O)C(=O)[O-] ZINC000022060398 388826426 /nfs/dbraw/zinc/82/64/26/388826426.db2.gz ALVIJNGFJRTZDD-UWVGGRQHSA-N -2 3 239.227 -0.153 10 0 in-vitro BBAEHL O=C([O-])CN[C@@H](c1ccccc1)[C@@H](O)C(=O)[O-] ZINC000022060401 388826808 /nfs/dbraw/zinc/82/68/08/388826808.db2.gz ALVIJNGFJRTZDD-VHSXEESVSA-N -2 3 239.227 -0.153 10 0 in-vitro BBAEHL O=C([O-])CN[C@H](c1ccccc1)[C@H](O)C(=O)[O-] ZINC000022060403 388826524 /nfs/dbraw/zinc/82/65/24/388826524.db2.gz ALVIJNGFJRTZDD-ZJUUUORDSA-N -2 3 239.227 -0.153 10 0 in-vitro BBAEHL O=C([O-])CN[C@H](c1ccccc1)[C@@H](O)C(=O)[O-] ZINC000022060406 388826760 /nfs/dbraw/zinc/82/67/60/388826760.db2.gz ALVIJNGFJRTZDD-NXEZZACHSA-N -2 3 239.227 -0.153 10 0 in-vitro BBAEHL O=C([O-])[C@@H](CO)NC(=O)c1ccc(O)cc1[O-] ZINC000022177225 182324127 /nfs/dbraw/zinc/32/41/27/182324127.db2.gz SKXSBKKPQAVOOD-SSDOTTSWSA-N -2 3 241.199 -0.727 10 0 BBAEHL NC(=O)c1n[n-]c2[n-]c(=S)[nH]c(=O)c12 ZINC000025971371 181312415 /nfs/dbraw/zinc/31/24/15/181312415.db2.gz QCJYLRVBFMBOBJ-UHFFFAOYSA-N -2 3 211.206 -0.592 10 0 BBAEHL N[C@@H](C[C@H]([NH3+])CCCP(=O)([O-])[O-])C(=O)[O-] ZINC000026249664 187319652 /nfs/dbraw/zinc/31/96/52/187319652.db2.gz OJDPOWATAPDCIC-RITPCOANSA-N -2 3 240.196 -0.926 10 0 BBAEHL CC(C)[C@H](NC(=O)[C@@H](C)N)P(=O)([O-])[O-] ZINC000026278183 187319886 /nfs/dbraw/zinc/31/98/86/187319886.db2.gz VURPCHDBFCPYHA-IYSWYEEDSA-N -2 3 224.197 -0.390 10 0 BBAEHL CC(C)[C@H](NC(=O)[C@H](C)N)P(=O)([O-])[O-] ZINC000026278194 188009827 /nfs/dbraw/zinc/00/98/27/188009827.db2.gz VURPCHDBFCPYHA-CAHLUQPWSA-N -2 3 224.197 -0.390 10 0 BBAEHL CC(C)C[C@@H](NC(=O)[C@H](C)N)P(=O)([O-])[O-] ZINC000026285394 187319874 /nfs/dbraw/zinc/31/98/74/187319874.db2.gz NLSLELYAVUCIKJ-BQBZGAKWSA-N -2 3 238.224 0.000 10 0 BBAEHL c1cc(-c2nn[n-]n2)nc(-c2nn[n-]n2)c1 ZINC000026382936 183332022 /nfs/dbraw/zinc/33/20/22/183332022.db2.gz JNFNAWKHINCFOO-UHFFFAOYSA-N -2 3 215.180 -0.558 10 0 BBAEHL c1cc(-c2nn[n-]n2)nc(-c2nnn[n-]2)c1 ZINC000026382936 183332019 /nfs/dbraw/zinc/33/20/19/183332019.db2.gz JNFNAWKHINCFOO-UHFFFAOYSA-N -2 3 215.180 -0.558 10 0 BBAEHL c1cc(-c2nnn[n-]2)nc(-c2nnn[n-]2)c1 ZINC000026382936 183332016 /nfs/dbraw/zinc/33/20/16/183332016.db2.gz JNFNAWKHINCFOO-UHFFFAOYSA-N -2 3 215.180 -0.558 10 0 BBAEHL [NH3+]CCCC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000026736445 181374057 /nfs/dbraw/zinc/37/40/57/181374057.db2.gz FABBYIJYNBEZOO-UHFFFAOYSA-N -3 3 233.097 -0.593 10 0 BBAEHL [NH3+]C1(C(=O)[O-])CC(CP(=O)([O-])[O-])C1 ZINC000026737907 181328795 /nfs/dbraw/zinc/32/87/95/181328795.db2.gz YDHCVPPZDFZPBG-UHFFFAOYSA-N -2 3 209.138 -0.644 10 0 BBAEHL N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000027639972 571741206 /nfs/dbraw/zinc/74/12/06/571741206.db2.gz YBTCBQBIJKGSJP-RNFRBKRXSA-N -2 3 244.247 -0.746 10 0 endogenous,in-man BBAEHL N[C@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000027639979 571741313 /nfs/dbraw/zinc/74/13/13/571741313.db2.gz YBTCBQBIJKGSJP-RQJHMYQMSA-N -2 3 244.247 -0.746 10 0 endogenous,in-man BBAEHL C[C@H](NC(=O)[C@@H](N)CCCCC(=O)[O-])C(=O)[O-] ZINC000028010969 384920264 /nfs/dbraw/zinc/92/02/64/384920264.db2.gz VGATZHFMKLENRX-BQBZGAKWSA-N -2 3 246.263 -0.452 10 0 BBAEHL [NH3+]C1(C(=O)[O-])CC(=CP(=O)([O-])[O-])C1 ZINC000028246283 181329655 /nfs/dbraw/zinc/32/96/55/181329655.db2.gz TUMBRQYLINUHAB-UHFFFAOYSA-N -2 3 207.122 -0.376 10 0 BBAEHL [NH3+][C@@]1(C(=O)[O-])CC=C(P(=O)([O-])[O-])C1 ZINC000029233067 371738758 /nfs/dbraw/zinc/73/87/58/371738758.db2.gz BXQQPSDBGNFWBV-LURJTMIESA-N -2 3 207.122 -0.376 10 0 BBAEHL [NH3+][C@]1(C(=O)[O-])CC=C(P(=O)([O-])[O-])C1 ZINC000029233073 371738023 /nfs/dbraw/zinc/73/80/23/371738023.db2.gz BXQQPSDBGNFWBV-ZCFIWIBFSA-N -2 3 207.122 -0.376 10 0 BBAEHL [NH3+][C@@]1(C(=O)[O-])CC[C@@H](P(=O)([O-])[O-])C1 ZINC000029233112 343137029 /nfs/dbraw/zinc/13/70/29/343137029.db2.gz HBLKDQXEUJOJPR-XINAWCOVSA-N -2 3 209.138 -0.501 10 0 in-vitro BBAEHL [NH3+][C@]1(C(=O)[O-])C=C(P(=O)([O-])[O-])CC1 ZINC000029235069 360418726 /nfs/dbraw/zinc/41/87/26/360418726.db2.gz MBXQIYUXGGUXIF-LURJTMIESA-N -2 3 207.122 -0.376 10 0 BBAEHL [NH3+][C@@]1(C(=O)[O-])C=C(P(=O)([O-])[O-])CC1 ZINC000029235076 371738604 /nfs/dbraw/zinc/73/86/04/371738604.db2.gz MBXQIYUXGGUXIF-ZCFIWIBFSA-N -2 3 207.122 -0.376 10 0 BBAEHL CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000029489590 171395814 /nfs/dbraw/zinc/39/58/14/171395814.db2.gz WKXVAXOSIPTXEC-HAFWLYHUSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL CC(C)[C@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000034050194 571749998 /nfs/dbraw/zinc/74/99/98/571749998.db2.gz OBTCMSPFOITUIJ-VDTYLAMSSA-N -2 3 232.236 -0.986 10 0 endogenous,in-man BBAEHL CC(C)[C@@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000034050195 571749459 /nfs/dbraw/zinc/74/94/59/571749459.db2.gz OBTCMSPFOITUIJ-IYSWYEEDSA-N -2 3 232.236 -0.986 10 0 endogenous,in-man BBAEHL CC(=O)N(C)C(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000034064752 368322414 /nfs/dbraw/zinc/32/24/14/368322414.db2.gz HCQBNYXCNZWKOS-UHFFFAOYSA-N -4 3 247.080 -0.896 10 0 BBAEHL CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000034267186 571750891 /nfs/dbraw/zinc/75/08/91/571750891.db2.gz WKXVAXOSIPTXEC-CHKWXVPMSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL CC[C@H](C)[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000034267187 571750517 /nfs/dbraw/zinc/75/05/17/571750517.db2.gz WKXVAXOSIPTXEC-VMHSAVOQSA-N -2 3 246.263 -0.596 10 0 endogenous,in-man BBAEHL O=c1cccc(CCP(=O)([O-])[O-])n1[O-] ZINC000034279077 183002692 /nfs/dbraw/zinc/00/26/92/183002692.db2.gz TYPROGFLNPACFA-UHFFFAOYSA-N -3 3 219.133 -0.194 10 0 BBAEHL O=C([O-])C1=C([O-])c2ccccc2S(=O)(=O)[N-]1 ZINC000034368586 346252619 /nfs/dbraw/zinc/25/26/19/346252619.db2.gz FXVZHDXESSYZIB-ZETCQYMHSA-N -3 3 241.224 -0.386 10 0 BBAEHL CCOC([O-])=NC(=O)CN[C@H](C(=O)[O-])C(C)C ZINC000035406759 170240578 /nfs/dbraw/zinc/24/05/78/170240578.db2.gz QVEQCKPOQYTKFK-QMMMGPOBSA-N -2 3 246.263 -0.042 10 0 BBAEHL CCOC([O-])=NC(=O)CN[C@@H](C(=O)[O-])C(C)C ZINC000035406762 170241080 /nfs/dbraw/zinc/24/10/80/170241080.db2.gz QVEQCKPOQYTKFK-MRVPVSSYSA-N -2 3 246.263 -0.042 10 0 BBAEHL O=C([O-])C1=C([O-])c2ccccc2S(=O)(=O)[N-]1 ZINC000036138872 360647678 /nfs/dbraw/zinc/64/76/78/360647678.db2.gz FXVZHDXESSYZIB-SSDOTTSWSA-N -3 3 241.224 -0.386 10 0 BBAEHL CCOC(=O)[N-]C(=O)CN(CC(=O)[O-])C1CC1 ZINC000037598525 170241014 /nfs/dbraw/zinc/24/10/14/170241014.db2.gz BYGYTXFHSUNNOY-UHFFFAOYSA-N -2 3 244.247 -0.192 10 0 BBAEHL CCOC([O-])=NC(=O)CN(CC(=O)[O-])C1CC1 ZINC000037598525 170241013 /nfs/dbraw/zinc/24/10/13/170241013.db2.gz BYGYTXFHSUNNOY-UHFFFAOYSA-N -2 3 244.247 -0.192 10 0 BBAEHL CCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000037731434 636667634 /nfs/dbraw/zinc/66/76/34/636667634.db2.gz LATXMZCSERPVSH-UHFFFAOYSA-N -2 3 233.249 -0.204 10 0 BBAEHL COCC[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000037731591 636668024 /nfs/dbraw/zinc/66/80/24/636668024.db2.gz XTDSAYCNKYBUOL-UHFFFAOYSA-N -2 3 249.248 -0.967 10 0 BBAEHL C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-] ZINC000037731598 388609411 /nfs/dbraw/zinc/60/94/11/388609411.db2.gz JHVOJKAAKUJGNT-UHFFFAOYSA-N -2 3 205.195 -0.984 10 0 BBAEHL O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CC1CC1 ZINC000037731613 636666984 /nfs/dbraw/zinc/66/69/84/636666984.db2.gz IPBMRNSCHAMFSP-UHFFFAOYSA-N -2 3 245.260 -0.204 10 0 BBAEHL CCOC(=O)[N-]C(=O)CN(CC)CC(=O)[O-] ZINC000037979982 170241267 /nfs/dbraw/zinc/24/12/67/170241267.db2.gz BOIMUOHHYUDRSJ-UHFFFAOYSA-N -2 3 232.236 -0.334 10 0 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