smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1C[NH2+]CCN1c1nn[nH]n1 83340715 1441522044 /nfs/dbraw/zinc/52/20/44/1441522044.db2.gz DBLZFRQUPSPJQH-LURJTMIESA-N 1 2 182.231 -0.612 10 0 ABAELO C[C@@H](c1cn(C)c[nH+]1)n1[n-]nnc1=[NH2+] 710079904 1441564783 /nfs/dbraw/zinc/56/47/83/1441564783.db2.gz QYPZXRXAIZBIEC-YFKPBYRVSA-N 1 2 193.214 -0.572 10 0 ABAELO C(CNc1nn[nH]n1)C[NH+]1CCC1 693677974 1441845682 /nfs/dbraw/zinc/84/56/82/1441845682.db2.gz OBMGFEDWJSNRNB-UHFFFAOYSA-N 1 2 182.231 -0.293 10 0 ABAELO CC(=O)CC[N@@H+]1CC[C@@H]1C(N)=O 757139164 582461288 /nfs/dbraw/zinc/46/12/88/582461288.db2.gz AGBMBDPPVMYJIH-SSDOTTSWSA-N 1 2 170.212 -0.475 10 0 ABAELO CC(=O)CC[N@H+]1CC[C@@H]1C(N)=O 757139164 582461290 /nfs/dbraw/zinc/46/12/90/582461290.db2.gz AGBMBDPPVMYJIH-SSDOTTSWSA-N 1 2 170.212 -0.475 10 0 ABAELO CC(=O)CC[N@@H+]1CC[C@H]1C(N)=O 757139186 582461498 /nfs/dbraw/zinc/46/14/98/582461498.db2.gz AGBMBDPPVMYJIH-ZETCQYMHSA-N 1 2 170.212 -0.475 10 0 ABAELO CC(=O)CC[N@H+]1CC[C@H]1C(N)=O 757139186 582461500 /nfs/dbraw/zinc/46/15/00/582461500.db2.gz AGBMBDPPVMYJIH-ZETCQYMHSA-N 1 2 170.212 -0.475 10 0 ABAELO C1CC2(CCO1)CNC1(C[NH2+]C1)OC2 757139753 582461630 /nfs/dbraw/zinc/46/16/30/582461630.db2.gz HMFXUWHNASXEBQ-UHFFFAOYSA-N 1 2 198.266 -0.298 10 0 ABAELO C1[NH2+]C2(COC2)OCC12COC2 757139333 582461670 /nfs/dbraw/zinc/46/16/70/582461670.db2.gz GLFCPYSNHVMVHV-UHFFFAOYSA-N 1 2 171.196 -0.651 10 0 ABAELO NC(=O)[C@@H]1CCN1c1ccc(N)c[nH+]1 757141732 582462051 /nfs/dbraw/zinc/46/20/51/582462051.db2.gz DPZGNQBRNUOCQI-ZETCQYMHSA-N 1 2 192.222 -0.272 10 0 ABAELO NC(=O)[C@H]1CCN1c1ccc(N)c[nH+]1 757141700 582462268 /nfs/dbraw/zinc/46/22/68/582462268.db2.gz DPZGNQBRNUOCQI-SSDOTTSWSA-N 1 2 192.222 -0.272 10 0 ABAELO NC(=O)[C@@H]1CC[N@@H+]1[C@H]1CCCC1=O 757142436 582462905 /nfs/dbraw/zinc/46/29/05/582462905.db2.gz HAJCZFRWHHHRFC-BQBZGAKWSA-N 1 2 182.223 -0.332 10 0 ABAELO NC(=O)[C@@H]1CC[N@H+]1[C@H]1CCCC1=O 757142436 582462907 /nfs/dbraw/zinc/46/29/07/582462907.db2.gz HAJCZFRWHHHRFC-BQBZGAKWSA-N 1 2 182.223 -0.332 10 0 ABAELO NC(=O)[C@H]1CC[N@@H+]1[C@@H]1CCCC1=O 757142459 582463054 /nfs/dbraw/zinc/46/30/54/582463054.db2.gz HAJCZFRWHHHRFC-RNFRBKRXSA-N 1 2 182.223 -0.332 10 0 ABAELO NC(=O)[C@H]1CC[N@H+]1[C@@H]1CCCC1=O 757142459 582463055 /nfs/dbraw/zinc/46/30/55/582463055.db2.gz HAJCZFRWHHHRFC-RNFRBKRXSA-N 1 2 182.223 -0.332 10 0 ABAELO NC(=O)[C@@H]1CC[N@@H+]1[C@@H]1CCCC1=O 757142475 582463152 /nfs/dbraw/zinc/46/31/52/582463152.db2.gz HAJCZFRWHHHRFC-RQJHMYQMSA-N 1 2 182.223 -0.332 10 0 ABAELO NC(=O)[C@@H]1CC[N@H+]1[C@@H]1CCCC1=O 757142475 582463154 /nfs/dbraw/zinc/46/31/54/582463154.db2.gz HAJCZFRWHHHRFC-RQJHMYQMSA-N 1 2 182.223 -0.332 10 0 ABAELO CN(CC[NH+](C)C)c1nn[nH]n1 693712990 1441851348 /nfs/dbraw/zinc/85/13/48/1441851348.db2.gz GDFFZPYKFHKXEJ-UHFFFAOYSA-N 1 2 170.220 -0.803 10 0 ABAELO CC1(C)CNC2(C[NH2+]C2)OC1 757143270 582463235 /nfs/dbraw/zinc/46/32/35/582463235.db2.gz VUFDZVPPSPTBDP-UHFFFAOYSA-N 1 2 156.229 -0.068 10 0 ABAELO NC(=O)[C@H]1CC[N@@H+]1[C@H]1CCCC1=O 757142458 582463284 /nfs/dbraw/zinc/46/32/84/582463284.db2.gz HAJCZFRWHHHRFC-NKWVEPMBSA-N 1 2 182.223 -0.332 10 0 ABAELO NC(=O)[C@H]1CC[N@H+]1[C@H]1CCCC1=O 757142458 582463286 /nfs/dbraw/zinc/46/32/86/582463286.db2.gz HAJCZFRWHHHRFC-NKWVEPMBSA-N 1 2 182.223 -0.332 10 0 ABAELO COC(=O)CC[N@@H+]1CC[C@H]1C(N)=O 757142176 582463291 /nfs/dbraw/zinc/46/32/91/582463291.db2.gz GXKSLHDDUPOSEK-LURJTMIESA-N 1 2 186.211 -0.891 10 0 ABAELO COC(=O)CC[N@H+]1CC[C@H]1C(N)=O 757142176 582463293 /nfs/dbraw/zinc/46/32/93/582463293.db2.gz GXKSLHDDUPOSEK-LURJTMIESA-N 1 2 186.211 -0.891 10 0 ABAELO COC(=O)CC[N@@H+]1CC[C@@H]1C(N)=O 757142183 582463349 /nfs/dbraw/zinc/46/33/49/582463349.db2.gz GXKSLHDDUPOSEK-ZCFIWIBFSA-N 1 2 186.211 -0.891 10 0 ABAELO COC(=O)CC[N@H+]1CC[C@@H]1C(N)=O 757142183 582463351 /nfs/dbraw/zinc/46/33/51/582463351.db2.gz GXKSLHDDUPOSEK-ZCFIWIBFSA-N 1 2 186.211 -0.891 10 0 ABAELO C1CC1[C@@H]1CNC2(C[NH2+]C2)OC1 757144029 582463722 /nfs/dbraw/zinc/46/37/22/582463722.db2.gz FYKZRWBVSQKORK-MRVPVSSYSA-N 1 2 168.240 -0.068 10 0 ABAELO C1CC1[C@H]1CNC2(C[NH2+]C2)OC1 757144042 582464083 /nfs/dbraw/zinc/46/40/83/582464083.db2.gz FYKZRWBVSQKORK-QMMMGPOBSA-N 1 2 168.240 -0.068 10 0 ABAELO CCC(=O)[C@@H](C)[N@@H+]1CC[C@H]1C(N)=O 757145167 582464609 /nfs/dbraw/zinc/46/46/09/582464609.db2.gz KPYXCXUZBLXPKX-RQJHMYQMSA-N 1 2 184.239 -0.086 10 0 ABAELO CCC(=O)[C@@H](C)[N@H+]1CC[C@H]1C(N)=O 757145167 582464610 /nfs/dbraw/zinc/46/46/10/582464610.db2.gz KPYXCXUZBLXPKX-RQJHMYQMSA-N 1 2 184.239 -0.086 10 0 ABAELO CCC(=O)[C@H](C)[N@@H+]1CC[C@@H]1C(N)=O 757145139 582464671 /nfs/dbraw/zinc/46/46/71/582464671.db2.gz KPYXCXUZBLXPKX-NKWVEPMBSA-N 1 2 184.239 -0.086 10 0 ABAELO CCC(=O)[C@H](C)[N@H+]1CC[C@@H]1C(N)=O 757145139 582464673 /nfs/dbraw/zinc/46/46/73/582464673.db2.gz KPYXCXUZBLXPKX-NKWVEPMBSA-N 1 2 184.239 -0.086 10 0 ABAELO CCC(=O)[C@H](C)[N@@H+]1CC[C@H]1C(N)=O 757145124 582464707 /nfs/dbraw/zinc/46/47/07/582464707.db2.gz KPYXCXUZBLXPKX-BQBZGAKWSA-N 1 2 184.239 -0.086 10 0 ABAELO CCC(=O)[C@H](C)[N@H+]1CC[C@H]1C(N)=O 757145124 582464709 /nfs/dbraw/zinc/46/47/09/582464709.db2.gz KPYXCXUZBLXPKX-BQBZGAKWSA-N 1 2 184.239 -0.086 10 0 ABAELO CCC(=O)[C@@H](C)[N@@H+]1CC[C@@H]1C(N)=O 757145157 582464924 /nfs/dbraw/zinc/46/49/24/582464924.db2.gz KPYXCXUZBLXPKX-RNFRBKRXSA-N 1 2 184.239 -0.086 10 0 ABAELO CCC(=O)[C@@H](C)[N@H+]1CC[C@@H]1C(N)=O 757145157 582464926 /nfs/dbraw/zinc/46/49/26/582464926.db2.gz KPYXCXUZBLXPKX-RNFRBKRXSA-N 1 2 184.239 -0.086 10 0 ABAELO NC(=O)[C@H]1CCN1c1cc(N)[nH+]cn1 757147597 582465505 /nfs/dbraw/zinc/46/55/05/582465505.db2.gz QLQMTCNMJMMXMP-RXMQYKEDSA-N 1 2 193.210 -0.877 10 0 ABAELO NC(=O)[C@H]1CCN1c1cc(N)nc[nH+]1 757147597 582465506 /nfs/dbraw/zinc/46/55/06/582465506.db2.gz QLQMTCNMJMMXMP-RXMQYKEDSA-N 1 2 193.210 -0.877 10 0 ABAELO NC(=O)[C@@H]1CCN1c1cc(N)[nH+]cn1 757147607 582465537 /nfs/dbraw/zinc/46/55/37/582465537.db2.gz QLQMTCNMJMMXMP-YFKPBYRVSA-N 1 2 193.210 -0.877 10 0 ABAELO NC(=O)[C@@H]1CCN1c1cc(N)nc[nH+]1 757147607 582465539 /nfs/dbraw/zinc/46/55/39/582465539.db2.gz QLQMTCNMJMMXMP-YFKPBYRVSA-N 1 2 193.210 -0.877 10 0 ABAELO COC[C@@H]1CCOC2(CNC2)[NH2+]1 757150237 582465797 /nfs/dbraw/zinc/46/57/97/582465797.db2.gz QJXGZJHCXKQDBP-ZETCQYMHSA-N 1 2 172.228 -0.689 10 0 ABAELO COC[C@H]1CCOC2(CNC2)[NH2+]1 757150229 582465805 /nfs/dbraw/zinc/46/58/05/582465805.db2.gz QJXGZJHCXKQDBP-SSDOTTSWSA-N 1 2 172.228 -0.689 10 0 ABAELO COC(C[N@@H+]1CC[C@H]1C(N)=O)OC 757150405 582466123 /nfs/dbraw/zinc/46/61/23/582466123.db2.gz PFKUDENSXHREAI-LURJTMIESA-N 1 2 188.227 -0.835 10 0 ABAELO COC(C[N@H+]1CC[C@H]1C(N)=O)OC 757150405 582466125 /nfs/dbraw/zinc/46/61/25/582466125.db2.gz PFKUDENSXHREAI-LURJTMIESA-N 1 2 188.227 -0.835 10 0 ABAELO COC(C[N@@H+]1CC[C@@H]1C(N)=O)OC 757150473 582466410 /nfs/dbraw/zinc/46/64/10/582466410.db2.gz PFKUDENSXHREAI-ZCFIWIBFSA-N 1 2 188.227 -0.835 10 0 ABAELO COC(C[N@H+]1CC[C@@H]1C(N)=O)OC 757150473 582466411 /nfs/dbraw/zinc/46/64/11/582466411.db2.gz PFKUDENSXHREAI-ZCFIWIBFSA-N 1 2 188.227 -0.835 10 0 ABAELO CC(=O)CCC[N@@H+]1CC[C@@H]1C(N)=O 757153030 582467360 /nfs/dbraw/zinc/46/73/60/582467360.db2.gz SNLORMWRZZZMRO-MRVPVSSYSA-N 1 2 184.239 -0.085 10 0 ABAELO CC(=O)CCC[N@H+]1CC[C@@H]1C(N)=O 757153030 582467361 /nfs/dbraw/zinc/46/73/61/582467361.db2.gz SNLORMWRZZZMRO-MRVPVSSYSA-N 1 2 184.239 -0.085 10 0 ABAELO CC[C@@H](C(C)=O)[N@@H+]1CC[C@@H]1C(N)=O 757153589 582467510 /nfs/dbraw/zinc/46/75/10/582467510.db2.gz VDVQZCCPOQOBIB-JGVFFNPUSA-N 1 2 184.239 -0.086 10 0 ABAELO CC[C@@H](C(C)=O)[N@H+]1CC[C@@H]1C(N)=O 757153589 582467511 /nfs/dbraw/zinc/46/75/11/582467511.db2.gz VDVQZCCPOQOBIB-JGVFFNPUSA-N 1 2 184.239 -0.086 10 0 ABAELO CC[C@H](C(C)=O)[N@@H+]1CC[C@H]1C(N)=O 757153590 582467627 /nfs/dbraw/zinc/46/76/27/582467627.db2.gz VDVQZCCPOQOBIB-SFYZADRCSA-N 1 2 184.239 -0.086 10 0 ABAELO CC[C@H](C(C)=O)[N@H+]1CC[C@H]1C(N)=O 757153590 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5116919 169281236 /nfs/dbraw/zinc/28/12/36/169281236.db2.gz AJFGLTPLWPTALJ-ZETCQYMHSA-N 1 2 187.174 -0.296 10 0 in-vitro ABAELO [NH3+][C@](CF)(Cc1c[nH]c[nH+]1)C(=O)[O-] 5116919 169281238 /nfs/dbraw/zinc/28/12/38/169281238.db2.gz AJFGLTPLWPTALJ-ZETCQYMHSA-N 1 2 187.174 -0.296 10 0 in-vitro ABAELO [NH3+][C@]12C=CC=CN1C=CO2 95922164 169282041 /nfs/dbraw/zinc/28/20/41/169282041.db2.gz NUMJYHMXOHRYCK-SSDOTTSWSA-N 1 2 136.154 -0.042 10 0 ABAELO Nc1cc(C=O)[nH+]c(N)n1 39052633 169285676 /nfs/dbraw/zinc/28/56/76/169285676.db2.gz NWKNBOINCZEWER-UHFFFAOYSA-N 1 2 138.130 -0.547 10 0 ABAELO Nc1cc(N2CC[C@@H](O)C2)nc(N)[nH+]1 35837328 169286888 /nfs/dbraw/zinc/28/68/88/169286888.db2.gz BIDLHTHABUGGQP-RXMQYKEDSA-N 1 2 195.226 -0.788 10 0 ABAELO Nc1cc(N2CC[C@@H](O)C2)[nH+]c(N)n1 35837328 169286889 /nfs/dbraw/zinc/28/68/89/169286889.db2.gz BIDLHTHABUGGQP-RXMQYKEDSA-N 1 2 195.226 -0.788 10 0 ABAELO Nc1cc(N2CC[C@H](O)C2)nc(N)[nH+]1 35837325 169286927 /nfs/dbraw/zinc/28/69/27/169286927.db2.gz 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Nc1nc(N)[nH+]c(C2CC2)n1 3613712 169306084 /nfs/dbraw/zinc/30/60/84/169306084.db2.gz RUQYQUHBSPKBEU-UHFFFAOYSA-N 1 2 151.173 -0.087 10 0 ABAELO Nc1[nH]c2c([nH+]1)C=CCNC2=O 35881893 169307293 /nfs/dbraw/zinc/30/72/93/169307293.db2.gz LHRYQVBHNWOMOH-UHFFFAOYSA-N 1 2 164.168 -0.252 10 0 ABAELO Nc1ncc2c[nH+]c(N)n2n1 32190159 169308490 /nfs/dbraw/zinc/30/84/90/169308490.db2.gz QDZGZPRWPPKMSE-UHFFFAOYSA-N 1 2 150.145 -0.711 10 0 ABAELO Nc1nc(N)c(NC=O)c[nH+]1 34223570 169308527 /nfs/dbraw/zinc/30/85/27/169308527.db2.gz QETKZJMZDPJBOZ-UHFFFAOYSA-N 1 2 153.145 -0.791 10 0 ABAELO Nc1[nH+]cnc(-n2ccnc2)c1N 40724186 169309702 /nfs/dbraw/zinc/30/97/02/169309702.db2.gz IINSCWWMAKSVCA-UHFFFAOYSA-N 1 2 176.183 -0.173 10 0 ABAELO Nc1[nH+]cnc2[nH]nc(NO)c12 89222642 169309961 /nfs/dbraw/zinc/30/99/61/169309961.db2.gz VUTMIRMSEULLJW-UHFFFAOYSA-N 1 2 166.144 -0.264 10 0 ABAELO Nc1[nH+]cnc2c1NCN2 2047706 169310104 /nfs/dbraw/zinc/31/01/04/169310104.db2.gz AXMTYRWHPFDMKF-UHFFFAOYSA-N 1 2 137.146 -0.146 10 0 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N=C(N)c1nccc(-n2cc[nH+]c2)n1 307300844 345955849 /nfs/dbraw/zinc/95/58/49/345955849.db2.gz JHHCCVCXBBIFMX-UHFFFAOYSA-N 1 2 188.194 -0.054 10 0 ABAELO O=S1CC[NH+](CC[C@H]2CO2)CC1 307303854 345957387 /nfs/dbraw/zinc/95/73/87/345957387.db2.gz DVXLMGCEOPKEDX-QMMMGPOBSA-N 1 2 189.280 -0.160 10 0 ABAELO O=S1CC[NH+](CC[C@@H]2CO2)CC1 307303851 345957391 /nfs/dbraw/zinc/95/73/91/345957391.db2.gz DVXLMGCEOPKEDX-MRVPVSSYSA-N 1 2 189.280 -0.160 10 0 ABAELO Cn1ncc([C@H]([NH3+])c2cnns2)n1 307305827 345959206 /nfs/dbraw/zinc/95/92/06/345959206.db2.gz IQDKOQXGJJCXTA-LURJTMIESA-N 1 2 196.239 -0.285 10 0 ABAELO Cn1ncc([C@@H]([NH3+])c2cnns2)n1 307305828 345959570 /nfs/dbraw/zinc/95/95/70/345959570.db2.gz IQDKOQXGJJCXTA-ZCFIWIBFSA-N 1 2 196.239 -0.285 10 0 ABAELO CNC1=[NH+][C@H](C(C)(C)OC)C(=O)N1 307315877 345966087 /nfs/dbraw/zinc/96/60/87/345966087.db2.gz MQTYXWOKBMEEQB-YFKPBYRVSA-N 1 2 185.227 -0.515 10 0 ABAELO CNC1=[NH+][C@@H](C(C)(C)OC)C(=O)N1 307315876 345966288 /nfs/dbraw/zinc/96/62/88/345966288.db2.gz MQTYXWOKBMEEQB-RXMQYKEDSA-N 1 2 185.227 -0.515 10 0 ABAELO Cc1nc(N2CCC2)nc(N)[nH+]1 307338924 345980430 /nfs/dbraw/zinc/98/04/30/345980430.db2.gz HPFGHRNWPRIPQH-UHFFFAOYSA-N 1 2 165.200 -0.028 10 0 ABAELO Cc1nc(N)nc(N2CCC2)[nH+]1 307338924 345980431 /nfs/dbraw/zinc/98/04/31/345980431.db2.gz HPFGHRNWPRIPQH-UHFFFAOYSA-N 1 2 165.200 -0.028 10 0 ABAELO C[NH+]1CC(N2CCC(=O)NC2=O)C1 307341216 345982001 /nfs/dbraw/zinc/98/20/01/345982001.db2.gz UVEQGWIVQSXIFU-UHFFFAOYSA-N 1 2 183.211 -0.758 10 0 ABAELO CC1(F)C[NH+](CCC(N)=O)C1 307343051 345983133 /nfs/dbraw/zinc/98/31/33/345983133.db2.gz IFFWGGHLLNMCJW-UHFFFAOYSA-N 1 2 160.192 -0.094 10 0 ABAELO [NH3+]CC(F)(F)C(=O)N1CCC1 307347348 345986043 /nfs/dbraw/zinc/98/60/43/345986043.db2.gz MXCMPSAMMOGFON-UHFFFAOYSA-N 1 2 164.155 -0.187 10 0 ABAELO [NH3+]Cc1cc(=O)n([C@H]2CCOC2)[nH]1 307350238 345987562 /nfs/dbraw/zinc/98/75/62/345987562.db2.gz ICFFTXLLNMRRPJ-ZETCQYMHSA-N 1 2 183.211 -0.678 10 0 ABAELO [NH3+]Cc1cc(=O)n([C@@H]2CCOC2)[nH]1 307350237 345987617 /nfs/dbraw/zinc/98/76/17/345987617.db2.gz ICFFTXLLNMRRPJ-SSDOTTSWSA-N 1 2 183.211 -0.678 10 0 ABAELO NN[C@@H]1CCn2cc[nH+]c21 307351060 345988046 /nfs/dbraw/zinc/98/80/46/345988046.db2.gz BDWOSBALIIYDGF-RXMQYKEDSA-N 1 2 138.174 -0.209 10 0 ABAELO NN[C@H]1CCn2cc[nH+]c21 307351062 345988103 /nfs/dbraw/zinc/98/81/03/345988103.db2.gz BDWOSBALIIYDGF-YFKPBYRVSA-N 1 2 138.174 -0.209 10 0 ABAELO Cc1[nH+]cc([C@@H](O)c2cn[nH]n2)n1C 307353116 345989280 /nfs/dbraw/zinc/98/92/80/345989280.db2.gz NPDZZYLKZMHRFW-QMMMGPOBSA-N 1 2 193.210 -0.072 10 0 ABAELO Cc1[nH+]cc([C@@H](O)c2c[nH]nn2)n1C 307353116 345989283 /nfs/dbraw/zinc/98/92/83/345989283.db2.gz NPDZZYLKZMHRFW-QMMMGPOBSA-N 1 2 193.210 -0.072 10 0 ABAELO Cn1nncc1NC1C[NH+](C)C1 307352806 345989439 /nfs/dbraw/zinc/98/94/39/345989439.db2.gz CBVMQYXUHRJITR-UHFFFAOYSA-N 1 2 167.216 -0.459 10 0 ABAELO Cc1[nH+]cc([C@H](O)c2cn[nH]n2)n1C 307353115 345989539 /nfs/dbraw/zinc/98/95/39/345989539.db2.gz NPDZZYLKZMHRFW-MRVPVSSYSA-N 1 2 193.210 -0.072 10 0 ABAELO Cc1[nH+]cc([C@H](O)c2c[nH]nn2)n1C 307353115 345989542 /nfs/dbraw/zinc/98/95/42/345989542.db2.gz NPDZZYLKZMHRFW-MRVPVSSYSA-N 1 2 193.210 -0.072 10 0 ABAELO CC(C)[N@@H+]1CCO[C@H](C)[C@H]1C(N)=O 307354301 345990223 /nfs/dbraw/zinc/99/02/23/345990223.db2.gz XGCLKWHSVKXWLZ-SFYZADRCSA-N 1 2 186.255 -0.031 10 0 ABAELO CC(C)[N@H+]1CCO[C@H](C)[C@H]1C(N)=O 307354301 345990225 /nfs/dbraw/zinc/99/02/25/345990225.db2.gz XGCLKWHSVKXWLZ-SFYZADRCSA-N 1 2 186.255 -0.031 10 0 ABAELO O=C1C[NH2+]CN1C[C@H]1[C@@H]2COC[C@@H]21 307354761 345990415 /nfs/dbraw/zinc/99/04/15/345990415.db2.gz SXJPEAKZGCBRKT-WHUPJOBBSA-N 1 2 182.223 -0.732 10 0 ABAELO C[C@@H]1OCC[NH2+][C@H]1c1nc(N)n[nH]1 307363714 345995617 /nfs/dbraw/zinc/99/56/17/345995617.db2.gz JQAVUXXQSDGWNG-CRCLSJGQSA-N 1 2 183.215 -0.564 10 0 ABAELO Cc1c(N2CC(O)C2)nc[nH+]c1N 307362895 345995844 /nfs/dbraw/zinc/99/58/44/345995844.db2.gz GWOUFBRQHOGQCP-UHFFFAOYSA-N 1 2 180.211 -0.452 10 0 ABAELO Cc1c(N)nc[nH+]c1N1CC(O)C1 307362895 345995846 /nfs/dbraw/zinc/99/58/46/345995846.db2.gz GWOUFBRQHOGQCP-UHFFFAOYSA-N 1 2 180.211 -0.452 10 0 ABAELO C[C@H]1OCC[NH2+][C@H]1c1nc(N)n[nH]1 307363715 345996254 /nfs/dbraw/zinc/99/62/54/345996254.db2.gz JQAVUXXQSDGWNG-RFZPGFLSSA-N 1 2 183.215 -0.564 10 0 ABAELO C[C@@H]1OCC[NH2+][C@@H]1c1nc(N)n[nH]1 307363717 345996421 /nfs/dbraw/zinc/99/64/21/345996421.db2.gz JQAVUXXQSDGWNG-WHFBIAKZSA-N 1 2 183.215 -0.564 10 0 ABAELO C[NH+]1CC(N2CNC3(CC3)C2=O)C1 307369224 345999524 /nfs/dbraw/zinc/99/95/24/345999524.db2.gz NTEQQNXZMIAYLM-UHFFFAOYSA-N 1 2 181.239 -0.778 10 0 ABAELO C[NH+]1CC(N2CCC(=O)CC2=O)C1 307369727 345999603 /nfs/dbraw/zinc/99/96/03/345999603.db2.gz OBTPKMOUYCENBT-UHFFFAOYSA-N 1 2 182.223 -0.508 10 0 ABAELO COC[C@@H]1[NH+]=C(NC(C)(C)C)NC1=O 307370574 346000133 /nfs/dbraw/zinc/00/01/33/346000133.db2.gz SETLICSBPQUGHO-LURJTMIESA-N 1 2 199.254 -0.125 10 0 ABAELO COC[C@H]1[NH+]=C(NC(C)(C)C)NC1=O 307370576 346000243 /nfs/dbraw/zinc/00/02/43/346000243.db2.gz SETLICSBPQUGHO-ZCFIWIBFSA-N 1 2 199.254 -0.125 10 0 ABAELO C[NH+](C)CN1C(=O)CCNC1=O 307371235 346000684 /nfs/dbraw/zinc/00/06/84/346000684.db2.gz PRTMMPRWJLYIIW-UHFFFAOYSA-N 1 2 171.200 -0.553 10 0 ABAELO CC[C@@H]1NCC(=O)N1C1C[NH+](C)C1 307372932 346001986 /nfs/dbraw/zinc/00/19/86/346001986.db2.gz RLKUTXUEPBVGIL-MRVPVSSYSA-N 1 2 183.255 -0.532 10 0 ABAELO CC[C@H]1NCC(=O)N1C1C[NH+](C)C1 307372933 346001993 /nfs/dbraw/zinc/00/19/93/346001993.db2.gz RLKUTXUEPBVGIL-QMMMGPOBSA-N 1 2 183.255 -0.532 10 0 ABAELO Nc1cc(=O)[nH]c(C[NH+]2CCC2)n1 307375413 346003003 /nfs/dbraw/zinc/00/30/03/346003003.db2.gz ZGPRBSKDJYRPOS-UHFFFAOYSA-N 1 2 180.211 -0.030 10 0 ABAELO C[NH+](C)CCNC(=S)NC#N 307375643 346003072 /nfs/dbraw/zinc/00/30/72/346003072.db2.gz VIFKNCRJRAUORD-UHFFFAOYSA-N 1 2 172.257 -0.507 10 0 ABAELO C[NH+]1CC(Nc2nc(N)ns2)C1 307375052 346003097 /nfs/dbraw/zinc/00/30/97/346003097.db2.gz UTIFGYFNMOSTPZ-UHFFFAOYSA-N 1 2 185.256 -0.154 10 0 ABAELO CC(C)(CNN)[NH+]1CCOCC1 307377318 346004237 /nfs/dbraw/zinc/00/42/37/346004237.db2.gz WUECLFQNULMAOK-UHFFFAOYSA-N 1 2 173.260 -0.440 10 0 ABAELO C[NH+]1CC(n2cc[nH]c2=O)C1 307380549 346005766 /nfs/dbraw/zinc/00/57/66/346005766.db2.gz FSNMHAKZAVSEFE-UHFFFAOYSA-N 1 2 153.185 -0.337 10 0 ABAELO O=C1C[C@H](CN2CCCC[NH2+]2)CN1 307382642 346006717 /nfs/dbraw/zinc/00/67/17/346006717.db2.gz CEQOSWBCLVUWPI-QMMMGPOBSA-N 1 2 183.255 -0.277 10 0 ABAELO O=C1C[C@@H](CN2CCCC[NH2+]2)CN1 307382641 346006899 /nfs/dbraw/zinc/00/68/99/346006899.db2.gz CEQOSWBCLVUWPI-MRVPVSSYSA-N 1 2 183.255 -0.277 10 0 ABAELO O=C(OC1COC1)[C@@H]1CC[NH2+]1 307389487 346011218 /nfs/dbraw/zinc/01/12/18/346011218.db2.gz QVEMHIWBHXDDEN-LURJTMIESA-N 1 2 157.169 -0.710 10 0 ABAELO O=C(OC1COC1)[C@H]1CC[NH2+]1 307389488 346011339 /nfs/dbraw/zinc/01/13/39/346011339.db2.gz QVEMHIWBHXDDEN-ZCFIWIBFSA-N 1 2 157.169 -0.710 10 0 ABAELO O=C1CCC[C@@H]1[NH+]1CC(O)C1 307390925 346012397 /nfs/dbraw/zinc/01/23/97/346012397.db2.gz UQCGSDHEPFYWLB-ZETCQYMHSA-N 1 2 155.197 -0.216 10 0 ABAELO O=C1CCC[C@H]1[NH+]1CC(O)C1 307390924 346012456 /nfs/dbraw/zinc/01/24/56/346012456.db2.gz UQCGSDHEPFYWLB-SSDOTTSWSA-N 1 2 155.197 -0.216 10 0 ABAELO [NH3+]CC(F)(F)C(=O)Nc1cn[nH]c1 307399854 346018519 /nfs/dbraw/zinc/01/85/19/346018519.db2.gz AQRPGNFKKFCGKK-UHFFFAOYSA-N 1 2 190.153 -0.058 10 0 ABAELO O=C(C[NH+]1CCC1)Nc1nc[nH]n1 307400492 346018985 /nfs/dbraw/zinc/01/89/85/346018985.db2.gz BLQDLGUZQCDTJG-UHFFFAOYSA-N 1 2 181.199 -0.551 10 0 ABAELO [NH3+][C@H]1CC[C@H](Cc2n[nH]c(=O)[nH]2)C1 307406837 346023575 /nfs/dbraw/zinc/02/35/75/346023575.db2.gz DQXFAUYXBOKJJN-WDSKDSINSA-N 1 2 182.227 -0.232 10 0 ABAELO [NH3+][C@@H]1CC[C@H](Cc2n[nH]c(=O)[nH]2)C1 307406831 346023607 /nfs/dbraw/zinc/02/36/07/346023607.db2.gz DQXFAUYXBOKJJN-NTSWFWBYSA-N 1 2 182.227 -0.232 10 0 ABAELO [NH3+][C@H]1CC[C@@H](Cc2n[nH]c(=O)[nH]2)C1 307406835 346023674 /nfs/dbraw/zinc/02/36/74/346023674.db2.gz DQXFAUYXBOKJJN-RITPCOANSA-N 1 2 182.227 -0.232 10 0 ABAELO Cn1c[nH+]c2c1CCN(C(N)=O)C2 307416698 346029956 /nfs/dbraw/zinc/02/99/56/346029956.db2.gz VVZVYRZIRBKNAI-UHFFFAOYSA-N 1 2 180.211 -0.143 10 0 ABAELO C[C@H](CC(N)=O)[NH+]1CC(F)C1 307420058 346031478 /nfs/dbraw/zinc/03/14/78/346031478.db2.gz YZXMVAUWHACDLJ-RXMQYKEDSA-N 1 2 160.192 -0.096 10 0 ABAELO C[C@@H](CC(N)=O)[NH+]1CC(F)C1 307420060 346031593 /nfs/dbraw/zinc/03/15/93/346031593.db2.gz YZXMVAUWHACDLJ-YFKPBYRVSA-N 1 2 160.192 -0.096 10 0 ABAELO Cn1cnc([C@H]([NH3+])c2ncon2)c1 307421096 346031960 /nfs/dbraw/zinc/03/19/60/346031960.db2.gz RJKYPEAJSGMHRJ-LURJTMIESA-N 1 2 179.183 -0.149 10 0 ABAELO Cn1cnc([C@@H]([NH3+])c2ncon2)c1 307421103 346032162 /nfs/dbraw/zinc/03/21/62/346032162.db2.gz RJKYPEAJSGMHRJ-ZCFIWIBFSA-N 1 2 179.183 -0.149 10 0 ABAELO OCc1n[nH]c(C[NH+]2CCCC2)n1 307422242 346032592 /nfs/dbraw/zinc/03/25/92/346032592.db2.gz SMTWJDDCGQPHGN-UHFFFAOYSA-N 1 2 182.227 -0.107 10 0 ABAELO C[C@H]1N[C@H](C)C(=O)N1C1C[NH+](C)C1 307433364 346037376 /nfs/dbraw/zinc/03/73/76/346037376.db2.gz 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199.250 -0.343 10 0 ABAELO C[C@@H]1C[N@H+]([C@H]2COC[C@H]2O)CCC1=O 307447000 346045693 /nfs/dbraw/zinc/04/56/93/346045693.db2.gz XHGGYJRQAOBFDS-KHQFGBGNSA-N 1 2 199.250 -0.343 10 0 ABAELO C[C@@H]1C[N@@H+]([C@H]2COC[C@@H]2O)CCC1=O 307447003 346046150 /nfs/dbraw/zinc/04/61/50/346046150.db2.gz XHGGYJRQAOBFDS-WEDXCCLWSA-N 1 2 199.250 -0.343 10 0 ABAELO C[C@@H]1C[N@H+]([C@H]2COC[C@@H]2O)CCC1=O 307447003 346046153 /nfs/dbraw/zinc/04/61/53/346046153.db2.gz XHGGYJRQAOBFDS-WEDXCCLWSA-N 1 2 199.250 -0.343 10 0 ABAELO C[C@@H]1C[N@@H+]([C@@H]2COC[C@H]2O)CCC1=O 307447002 346046221 /nfs/dbraw/zinc/04/62/21/346046221.db2.gz XHGGYJRQAOBFDS-NQMVMOMDSA-N 1 2 199.250 -0.343 10 0 ABAELO C[C@@H]1C[N@H+]([C@@H]2COC[C@H]2O)CCC1=O 307447002 346046225 /nfs/dbraw/zinc/04/62/25/346046225.db2.gz XHGGYJRQAOBFDS-NQMVMOMDSA-N 1 2 199.250 -0.343 10 0 ABAELO C[C@H](O)C[NH2+][C@@H]1CCOC1=O 307450328 346047538 /nfs/dbraw/zinc/04/75/38/346047538.db2.gz RNGIKRCGYIBDQL-NTSWFWBYSA-N 1 2 159.185 -0.728 10 0 ABAELO 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10 0 ABAELO CN(C)C(=O)C[NH+]1CC(O)(C2CC2)C1 84377258 572540701 /nfs/dbraw/zinc/54/07/01/572540701.db2.gz DDTVMOOUYINENX-UHFFFAOYSA-N 1 2 198.266 -0.469 10 0 ABAELO CC1(O)C[NH+](CCOCCO)C1 84356713 572541012 /nfs/dbraw/zinc/54/10/12/572541012.db2.gz UKMDHSDFGGMXCW-UHFFFAOYSA-N 1 2 175.228 -0.938 10 0 ABAELO COCCOCC[NH+]1CC(C)(O)C1 84356616 572541280 /nfs/dbraw/zinc/54/12/80/572541280.db2.gz PEPLQQUOBRRWKT-UHFFFAOYSA-N 1 2 189.255 -0.284 10 0 ABAELO CCC1(O)C[NH+](CC(=O)N2CCC2)C1 84360642 572541526 /nfs/dbraw/zinc/54/15/26/572541526.db2.gz UDRJZAMNPDRTJO-UHFFFAOYSA-N 1 2 198.266 -0.325 10 0 ABAELO CCOC(=O)[C@@H]1[C@H](O)CC[N@@H+]1C 210936755 572541847 /nfs/dbraw/zinc/54/18/47/572541847.db2.gz UBUWKMJQIVVHHU-RQJHMYQMSA-N 1 2 173.212 -0.386 10 0 ABAELO CCOC(=O)[C@@H]1[C@H](O)CC[N@H+]1C 210936755 572541851 /nfs/dbraw/zinc/54/18/51/572541851.db2.gz UBUWKMJQIVVHHU-RQJHMYQMSA-N 1 2 173.212 -0.386 10 0 ABAELO CN(C(=O)C[NH+]1CC(C)(O)C1)C1CC1 84356848 572542499 /nfs/dbraw/zinc/54/24/99/572542499.db2.gz IXQBCDHBBBHIRF-UHFFFAOYSA-N 1 2 198.266 -0.326 10 0 ABAELO CCNC(=O)C[NH+]1CC(O)(CC)C1 84359546 572542098 /nfs/dbraw/zinc/54/20/98/572542098.db2.gz GGGPMJKKOKQCLZ-UHFFFAOYSA-N 1 2 186.255 -0.421 10 0 ABAELO CCCC1(O)C[NH+]([C@H](C)C(N)=O)C1 84374614 572542175 /nfs/dbraw/zinc/54/21/75/572542175.db2.gz RAIVWRBORFMBEI-SSDOTTSWSA-N 1 2 186.255 -0.293 10 0 ABAELO CC(=O)NCC[NH+]1CC(O)(C2CC2)C1 84377129 572542271 /nfs/dbraw/zinc/54/22/71/572542271.db2.gz JTXFKEOLUQZEMJ-UHFFFAOYSA-N 1 2 198.266 -0.421 10 0 ABAELO CCC1(O)C[NH+](CC(=O)NC2CC2)C1 84359318 572542674 /nfs/dbraw/zinc/54/26/74/572542674.db2.gz ZZPKXCSWGZESMY-UHFFFAOYSA-N 1 2 198.266 -0.278 10 0 ABAELO CC[C@@H](C(N)=O)[NH+]1CC(O)(CC)C1 84359840 572542748 /nfs/dbraw/zinc/54/27/48/572542748.db2.gz JDQJXDPYXWMGOY-ZETCQYMHSA-N 1 2 186.255 -0.293 10 0 ABAELO CC[C@H](C(N)=O)[NH+]1CC(O)(C2CC2)C1 84377097 572543243 /nfs/dbraw/zinc/54/32/43/572543243.db2.gz PQPGQACNELVPQF-MRVPVSSYSA-N 1 2 198.266 -0.293 10 0 ABAELO CCCC1(O)C[NH+](CC(=O)NC)C1 84374853 572543357 /nfs/dbraw/zinc/54/33/57/572543357.db2.gz GOSRLZISCNUOSJ-UHFFFAOYSA-N 1 2 186.255 -0.421 10 0 ABAELO CC[C@@H](C(N)=O)[NH+]1CC(O)(C2CC2)C1 84377096 572543574 /nfs/dbraw/zinc/54/35/74/572543574.db2.gz PQPGQACNELVPQF-QMMMGPOBSA-N 1 2 198.266 -0.293 10 0 ABAELO CCCC1(O)C[NH+]([C@@H](C)C(N)=O)C1 84374613 572543598 /nfs/dbraw/zinc/54/35/98/572543598.db2.gz RAIVWRBORFMBEI-ZETCQYMHSA-N 1 2 186.255 -0.293 10 0 ABAELO CCOC(=O)[C@H]1[C@H](O)CC[N@@H+]1C 210936780 572543612 /nfs/dbraw/zinc/54/36/12/572543612.db2.gz UBUWKMJQIVVHHU-RNFRBKRXSA-N 1 2 173.212 -0.386 10 0 ABAELO CCOC(=O)[C@H]1[C@H](O)CC[N@H+]1C 210936780 572543614 /nfs/dbraw/zinc/54/36/14/572543614.db2.gz UBUWKMJQIVVHHU-RNFRBKRXSA-N 1 2 173.212 -0.386 10 0 ABAELO CCC1(O)C[NH+](CCNC(C)=O)C1 84360057 572543628 /nfs/dbraw/zinc/54/36/28/572543628.db2.gz MWJNECARGGKIHE-UHFFFAOYSA-N 1 2 186.255 -0.421 10 0 ABAELO CC[C@H](C(N)=O)[NH+]1CC(O)(CC)C1 84359844 572543782 /nfs/dbraw/zinc/54/37/82/572543782.db2.gz JDQJXDPYXWMGOY-SSDOTTSWSA-N 1 2 186.255 -0.293 10 0 ABAELO C[C@H]([NH2+]Cc1cnco1)C(N)=O 84413826 572545748 /nfs/dbraw/zinc/54/57/48/572545748.db2.gz HVTUXKWNGFIFQV-YFKPBYRVSA-N 1 2 169.184 -0.362 10 0 ABAELO CNC(=O)C[NH2+]Cc1cnco1 84413750 572545845 /nfs/dbraw/zinc/54/58/45/572545845.db2.gz XCGLMGXFPPJLFU-UHFFFAOYSA-N 1 2 169.184 -0.490 10 0 ABAELO COC(=O)[C@@H](O)Cc1ccc[nH+]c1N 84379004 572545866 /nfs/dbraw/zinc/54/58/66/572545866.db2.gz KSNAEGFSEKUPER-ZETCQYMHSA-N 1 2 196.206 -0.260 10 0 ABAELO C[C@@H]([NH2+]Cc1cnco1)C(N)=O 84413829 572545942 /nfs/dbraw/zinc/54/59/42/572545942.db2.gz HVTUXKWNGFIFQV-RXMQYKEDSA-N 1 2 169.184 -0.362 10 0 ABAELO CCNC(=O)C[NH2+]Cc1cnco1 84413867 572546108 /nfs/dbraw/zinc/54/61/08/572546108.db2.gz ZDJXZYMDFRPSSB-UHFFFAOYSA-N 1 2 183.211 -0.100 10 0 ABAELO CN(C)C(=O)C[NH2+]Cc1cnco1 84413752 572546961 /nfs/dbraw/zinc/54/69/61/572546961.db2.gz LQUMVJCAXFDTRV-UHFFFAOYSA-N 1 2 183.211 -0.148 10 0 ABAELO 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197.242 -0.555 10 0 ABAELO [NH3+][C@H]1C[N@@H+](C2CC2)CC[C@@H]1C(=O)[O-] 251340307 572559998 /nfs/dbraw/zinc/55/99/98/572559998.db2.gz QAYMAEBMFKRHNZ-YUMQZZPRSA-N 1 2 184.239 -0.117 10 0 ABAELO [NH3+][C@H]1C[N@H+](C2CC2)CC[C@@H]1C(=O)[O-] 251340307 572560003 /nfs/dbraw/zinc/56/00/03/572560003.db2.gz QAYMAEBMFKRHNZ-YUMQZZPRSA-N 1 2 184.239 -0.117 10 0 ABAELO COCC([NH3+])(COC)C(=O)OC 238326011 572561508 /nfs/dbraw/zinc/56/15/08/572561508.db2.gz AVYHJECPMSOGLE-UHFFFAOYSA-N 1 2 177.200 -0.850 10 0 ABAELO COC(=O)C[C@@H](F)[C@@H]([NH3+])C(=O)OC 238327676 572561739 /nfs/dbraw/zinc/56/17/39/572561739.db2.gz JLCXCJVWMUXHLD-INEUFUBQSA-N 1 2 193.174 -0.612 10 0 ABAELO COC(=O)C[C@@H](F)[C@H]([NH3+])C(=O)OC 238327694 572562319 /nfs/dbraw/zinc/56/23/19/572562319.db2.gz JLCXCJVWMUXHLD-XINAWCOVSA-N 1 2 193.174 -0.612 10 0 ABAELO O=C(C[NH2+]CCO)OC1CC1 713286079 572563938 /nfs/dbraw/zinc/56/39/38/572563938.db2.gz HJDJONRBZKMEPG-UHFFFAOYSA-N 1 2 159.185 -0.726 10 0 ABAELO CS(=O)(=O)Cc1nnc(C[NH3+])o1 69716809 572564074 /nfs/dbraw/zinc/56/40/74/572564074.db2.gz JXAYERGXMXTSTK-UHFFFAOYSA-N 1 2 191.212 -0.927 10 0 ABAELO COCCc1nnc([C@@H]([NH3+])CO)o1 238333149 572566934 /nfs/dbraw/zinc/56/69/34/572566934.db2.gz BRDMYTZYCIUIHU-YFKPBYRVSA-N 1 2 187.199 -0.749 10 0 ABAELO [NH3+]CCCCc1n[nH]c(=O)[nH]1 69732495 572568358 /nfs/dbraw/zinc/56/83/58/572568358.db2.gz VVKYNLZZRQKAJM-UHFFFAOYSA-N 1 2 156.189 -0.621 10 0 ABAELO Cc1nc(=O)n(C)c2[nH]c(N)[nH+]c12 45821021 572570389 /nfs/dbraw/zinc/57/03/89/572570389.db2.gz JHTZUGLJOQROLC-UHFFFAOYSA-N 1 2 179.183 -0.453 10 0 ABAELO [NH3+]CC=Cc1n[nH]c(=O)[nH]1 307829180 572572320 /nfs/dbraw/zinc/57/23/20/572572320.db2.gz IWYMJRZOZRQQSQ-UPHRSURJSA-N 1 2 140.146 -0.930 10 0 ABAELO CON(C)C(=O)[C@H]([NH3+])c1ccnn1C 402756411 572575782 /nfs/dbraw/zinc/57/57/82/572575782.db2.gz FNEUIGDGGDKYJC-SSDOTTSWSA-N 1 2 198.226 -0.560 10 0 ABAELO CON(C)C(=O)[C@@H]([NH3+])c1ccnn1C 402756412 572576685 /nfs/dbraw/zinc/57/66/85/572576685.db2.gz FNEUIGDGGDKYJC-ZETCQYMHSA-N 1 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128266792 572999083 /nfs/dbraw/zinc/99/90/83/572999083.db2.gz WSRCETGOIYIRQG-LURJTMIESA-N 1 2 175.228 -0.092 10 0 ABAELO OC[C@H]1CNc2[nH]c[nH+]c2C1 104541960 572999436 /nfs/dbraw/zinc/99/94/36/572999436.db2.gz FUPNFJRJMQQCRT-RXMQYKEDSA-N 1 2 153.185 -0.014 10 0 ABAELO OC[C@H]1CNc2[nH+]c[nH]c2C1 104541960 572999438 /nfs/dbraw/zinc/99/94/38/572999438.db2.gz FUPNFJRJMQQCRT-RXMQYKEDSA-N 1 2 153.185 -0.014 10 0 ABAELO OC[C@@H]1CNc2[nH]c[nH+]c2C1 104541964 573000623 /nfs/dbraw/zinc/00/06/23/573000623.db2.gz FUPNFJRJMQQCRT-YFKPBYRVSA-N 1 2 153.185 -0.014 10 0 ABAELO OC[C@@H]1CNc2[nH+]c[nH]c2C1 104541964 573000627 /nfs/dbraw/zinc/00/06/27/573000627.db2.gz FUPNFJRJMQQCRT-YFKPBYRVSA-N 1 2 153.185 -0.014 10 0 ABAELO CN[C@H](C[NH+](C)C)c1ncnn1C 308218723 573000649 /nfs/dbraw/zinc/00/06/49/573000649.db2.gz NIQVGNYVGMFXQF-SSDOTTSWSA-N 1 2 183.259 -0.363 10 0 ABAELO C=COCCC[NH2+]CC(=O)NOC 308472100 573001155 /nfs/dbraw/zinc/00/11/55/573001155.db2.gz KWBQKFAGMBLCJL-UHFFFAOYSA-N 1 2 188.227 -0.196 10 0 ABAELO CC[NH+]1CN2CNCN(C2)C1 238244385 573001818 /nfs/dbraw/zinc/00/18/18/573001818.db2.gz RSRXCHPAHIURPZ-UHFFFAOYSA-N 1 2 156.233 -0.683 10 0 ABAELO CC[NH2+][C@@H]1COC[C@@H]1c1n[nH]c(=O)[nH]1 85384511 573002105 /nfs/dbraw/zinc/00/21/05/573002105.db2.gz VIGSSXOUSZNQBM-NTSWFWBYSA-N 1 2 198.226 -0.810 10 0 ABAELO Cc1nc[nH+]c(NN)n1 104542912 573002291 /nfs/dbraw/zinc/00/22/91/573002291.db2.gz HHPJDQQDCOJDOO-UHFFFAOYSA-N 1 2 125.135 -0.534 10 0 ABAELO CC[NH2+][C@H]1COC[C@@H]1c1n[nH]c(=O)[nH]1 85384517 573002487 /nfs/dbraw/zinc/00/24/87/573002487.db2.gz VIGSSXOUSZNQBM-WDSKDSINSA-N 1 2 198.226 -0.810 10 0 ABAELO NNc1c[nH+]ncc1N 104540174 573002883 /nfs/dbraw/zinc/00/28/83/573002883.db2.gz UJHQYWJAHGUFRW-UHFFFAOYSA-N 1 2 125.135 -0.656 10 0 ABAELO CC[NH2+][C@H]1COC[C@H]1c1n[nH]c(=O)[nH]1 85384524 573003720 /nfs/dbraw/zinc/00/37/20/573003720.db2.gz VIGSSXOUSZNQBM-RITPCOANSA-N 1 2 198.226 -0.810 10 0 ABAELO COC(=O)[C@H]([NH3+])CNc1ccn(C)n1 308472571 573004139 /nfs/dbraw/zinc/00/41/39/573004139.db2.gz JWUAKMYLZMHKIP-ZCFIWIBFSA-N 1 2 198.226 -0.668 10 0 ABAELO Cc1cn(-c2nnc(NN)nn2)c[nH+]1 104555080 573005791 /nfs/dbraw/zinc/00/57/91/573005791.db2.gz NFBCSNROFMJMEW-UHFFFAOYSA-N 1 2 192.186 -0.954 10 0 ABAELO CCc1noc(C[NH2+]CC(=O)NC)n1 308473103 573005949 /nfs/dbraw/zinc/00/59/49/573005949.db2.gz AGVCBWMDGGTTFM-UHFFFAOYSA-N 1 2 198.226 -0.532 10 0 ABAELO NNC(=[NH2+])c1nc(Cl)cnc1N 104546909 573006409 /nfs/dbraw/zinc/00/64/09/573006409.db2.gz GWEGVSDHSHTABA-UHFFFAOYSA-N 1 2 186.606 -0.499 10 0 ABAELO COCC[NH2+]Cc1nc(N)n(C)n1 128363360 573006439 /nfs/dbraw/zinc/00/64/39/573006439.db2.gz BONCWCWMGOIAHH-UHFFFAOYSA-N 1 2 185.231 -0.867 10 0 ABAELO O[C@H]1CON(CCCn2cc[nH+]c2)C1 308472579 573006470 /nfs/dbraw/zinc/00/64/70/573006470.db2.gz JXIIDHYDQIXNOW-SECBINFHSA-N 1 2 197.238 -0.119 10 0 ABAELO CC[NH2+][C@@H]1COC[C@H]1c1n[nH]c(=O)[nH]1 85384521 573006507 /nfs/dbraw/zinc/00/65/07/573006507.db2.gz VIGSSXOUSZNQBM-PHDIDXHHSA-N 1 2 198.226 -0.810 10 0 ABAELO CS[C@H]([NH3+])NN 104557584 573007448 /nfs/dbraw/zinc/00/74/48/573007448.db2.gz MUJXQATWSGOSSH-UWTATZPHSA-N 1 2 107.182 -0.945 10 0 in-vitro ABAELO CCc1n[nH]c([C@]2(C)COC[C@@H]2[NH3+])n1 85392587 573007497 /nfs/dbraw/zinc/00/74/97/573007497.db2.gz GXRDFGPXDWROAT-IMTBSYHQSA-N 1 2 196.254 -0.018 10 0 ABAELO O[C@@H]1CON(CCCn2cc[nH+]c2)C1 308472580 573007506 /nfs/dbraw/zinc/00/75/06/573007506.db2.gz JXIIDHYDQIXNOW-VIFPVBQESA-N 1 2 197.238 -0.119 10 0 ABAELO C[C@@H](O)C(=O)OCCc1[nH]cc[nH+]1 308221652 573007514 /nfs/dbraw/zinc/00/75/14/573007514.db2.gz ONNLCWGBBIXUEE-ZCFIWIBFSA-N 1 2 184.195 -0.124 10 0 ABAELO NN=C1C=C(N)[NH2+]c2[nH]cnc21 104553286 573007571 /nfs/dbraw/zinc/00/75/71/573007571.db2.gz SRVGRUDZIUEIGP-UHFFFAOYSA-N 1 2 164.172 -0.174 10 0 ABAELO CCn1ncnc1C(=O)[C@@H]([NH3+])COC 308472601 573008038 /nfs/dbraw/zinc/00/80/38/573008038.db2.gz JYCOCGJSBFJBTQ-LURJTMIESA-N 1 2 198.226 -0.546 10 0 ABAELO CONC(=O)[C@@]1(C)COC[C@@H]1[NH3+] 85395680 573008259 /nfs/dbraw/zinc/00/82/59/573008259.db2.gz YDIKSLNJNVSBIV-FSPLSTOPSA-N 1 2 174.200 -0.972 10 0 ABAELO NNC(=[NH2+])c1cccnn1 104551582 573008380 /nfs/dbraw/zinc/00/83/80/573008380.db2.gz ABQCNGNLLWMZAZ-UHFFFAOYSA-N 1 2 137.146 -0.735 10 0 ABAELO CONC(=O)[C@]1(C)COC[C@H]1[NH3+] 85395688 573008574 /nfs/dbraw/zinc/00/85/74/573008574.db2.gz YDIKSLNJNVSBIV-IYSWYEEDSA-N 1 2 174.200 -0.972 10 0 ABAELO CCc1n[nH]c([C@@]2(C)COC[C@@H]2[NH3+])n1 85392590 573010001 /nfs/dbraw/zinc/01/00/01/573010001.db2.gz GXRDFGPXDWROAT-RCOVLWMOSA-N 1 2 196.254 -0.018 10 0 ABAELO CCONC(=O)[C@@]1(C)COC[C@H]1[NH3+] 85395695 573009010 /nfs/dbraw/zinc/00/90/10/573009010.db2.gz HWXHVRTWQNIZIH-SVRRBLITSA-N 1 2 188.227 -0.582 10 0 ABAELO CS[C@@H]([NH3+])NN 104557580 573009948 /nfs/dbraw/zinc/00/99/48/573009948.db2.gz MUJXQATWSGOSSH-REOHCLBHSA-N 1 2 107.182 -0.945 10 0 in-vitro ABAELO C[NH2+][C@H](NN)c1cccnc1 259309298 573010332 /nfs/dbraw/zinc/01/03/32/573010332.db2.gz QVDUXMJWIZTIER-SSDOTTSWSA-N 1 2 152.201 -0.237 10 0 ABAELO CCc1n[nH]c([C@]2(C)COC[C@H]2[NH3+])n1 85392594 573010401 /nfs/dbraw/zinc/01/04/01/573010401.db2.gz GXRDFGPXDWROAT-HZGVNTEJSA-N 1 2 196.254 -0.018 10 0 ABAELO C[NH2+][C@@H](NN)c1cccnc1 259309301 573010963 /nfs/dbraw/zinc/01/09/63/573010963.db2.gz QVDUXMJWIZTIER-ZETCQYMHSA-N 1 2 152.201 -0.237 10 0 ABAELO CCONC(=O)[C@]1(C)COC[C@H]1[NH3+] 85395694 573011891 /nfs/dbraw/zinc/01/18/91/573011891.db2.gz HWXHVRTWQNIZIH-HTRCEHHLSA-N 1 2 188.227 -0.582 10 0 ABAELO CCONC(=O)[C@@]1(C)COC[C@@H]1[NH3+] 85395691 573012439 /nfs/dbraw/zinc/01/24/39/573012439.db2.gz HWXHVRTWQNIZIH-XPUUQOCRSA-N 1 2 188.227 -0.582 10 0 ABAELO CCONC(=O)[C@]1(C)COC[C@@H]1[NH3+] 85395690 573012852 /nfs/dbraw/zinc/01/28/52/573012852.db2.gz HWXHVRTWQNIZIH-POYBYMJQSA-N 1 2 188.227 -0.582 10 0 ABAELO CONC(=O)[C@@]1(C)COC[C@H]1[NH3+] 85395685 573012945 /nfs/dbraw/zinc/01/29/45/573012945.db2.gz YDIKSLNJNVSBIV-VDTYLAMSSA-N 1 2 174.200 -0.972 10 0 ABAELO CONC(=O)[C@]1(C)COC[C@@H]1[NH3+] 85395683 573013061 /nfs/dbraw/zinc/01/30/61/573013061.db2.gz YDIKSLNJNVSBIV-CAHLUQPWSA-N 1 2 174.200 -0.972 10 0 ABAELO CNC(=O)c1c[nH+]c(N(C)C)nc1N 76900955 573015596 /nfs/dbraw/zinc/01/55/96/573015596.db2.gz OVUOOCDHYIYIAI-UHFFFAOYSA-N 1 2 195.226 -0.516 10 0 ABAELO OCc1cn(CCn2cncn2)c[nH+]1 308475843 573015682 /nfs/dbraw/zinc/01/56/82/573015682.db2.gz KOEOEBCPKBHLQP-UHFFFAOYSA-N 1 2 193.210 -0.333 10 0 ABAELO CCC(C[NH3+])(C[NH3+])C[NH3+] 104566119 573017084 /nfs/dbraw/zinc/01/70/84/573017084.db2.gz RDFHRHZQKZRRKZ-UHFFFAOYSA-N 1 2 131.223 -0.741 10 0 ABAELO N[NH+]=C1NCC2(CCC2)CN1 104565549 573017294 /nfs/dbraw/zinc/01/72/94/573017294.db2.gz OMBDGZKNAADZLV-UHFFFAOYSA-N 1 2 154.217 -0.421 10 0 ABAELO C[C@H]([NH2+][C@@H](C)c1ncc[nH]1)C(N)=O 308226228 573018496 /nfs/dbraw/zinc/01/84/96/573018496.db2.gz DWBQODUDTLNSJU-WDSKDSINSA-N 1 2 182.227 -0.066 10 0 ABAELO CCCC([NH3+])([NH3+])C(=O)[O-] 104571694 573018581 /nfs/dbraw/zinc/01/85/81/573018581.db2.gz SXQWVGXLKTZECH-UHFFFAOYSA-N 1 2 132.163 -0.515 10 0 ABAELO CCCn1nnnc1C[N@H+](C)CCO 49633946 573018822 /nfs/dbraw/zinc/01/88/22/573018822.db2.gz PFCSHVAFWLNUEH-UHFFFAOYSA-N 1 2 199.258 -0.493 10 0 ABAELO CCCn1nnnc1C[N@@H+](C)CCO 49633946 573018827 /nfs/dbraw/zinc/01/88/27/573018827.db2.gz PFCSHVAFWLNUEH-UHFFFAOYSA-N 1 2 199.258 -0.493 10 0 ABAELO C[C@H]([NH2+][C@H](C)C(N)=O)c1ncc[nH]1 308226226 573019199 /nfs/dbraw/zinc/01/91/99/573019199.db2.gz DWBQODUDTLNSJU-RITPCOANSA-N 1 2 182.227 -0.066 10 0 ABAELO Cn1cc(N)[nH+]c1CS(C)(=O)=O 257924459 573019853 /nfs/dbraw/zinc/01/98/53/573019853.db2.gz RYDPHVBNNDDLLQ-UHFFFAOYSA-N 1 2 189.240 -0.453 10 0 ABAELO Cn1cc[nH+]c1CNc1n[nH]c(N)n1 85420506 573019529 /nfs/dbraw/zinc/01/95/29/573019529.db2.gz CPLFQIZPWJFFQK-UHFFFAOYSA-N 1 2 193.214 -0.268 10 0 ABAELO Cn1cc[nH+]c1CNc1nc(N)n[nH]1 85420506 573019533 /nfs/dbraw/zinc/01/95/33/573019533.db2.gz CPLFQIZPWJFFQK-UHFFFAOYSA-N 1 2 193.214 -0.268 10 0 ABAELO OC[C@@H]1[C@@H](O)C[C@@H](O)c2c[nH+]cn21 141727196 573019744 /nfs/dbraw/zinc/01/97/44/573019744.db2.gz CXBSHKPGHDBTOI-PRJMDXOYSA-N 1 2 184.195 -0.786 10 0 ABAELO CC(C)(C)OC[C@@H]1[NH2+]CCNC1=O 113628819 573019884 /nfs/dbraw/zinc/01/98/84/573019884.db2.gz LCZHEYSGJREGGL-ZETCQYMHSA-N 1 2 186.255 -0.111 10 0 ABAELO Cc1nc(N[NH3+])cc2n[nH]c(=O)n12 85419745 573019987 /nfs/dbraw/zinc/01/99/87/573019987.db2.gz HMGPEKHNXIJONF-UHFFFAOYSA-N 1 2 180.171 -0.988 10 0 ABAELO Nc1nc(NCCc2c[nH]c[nH+]2)n[nH]1 85420659 573020319 /nfs/dbraw/zinc/02/03/19/573020319.db2.gz VOZMAYGEUXHUBJ-UHFFFAOYSA-N 1 2 193.214 -0.235 10 0 ABAELO Nc1n[nH]c(NCCc2c[nH]c[nH+]2)n1 85420659 573020323 /nfs/dbraw/zinc/02/03/23/573020323.db2.gz VOZMAYGEUXHUBJ-UHFFFAOYSA-N 1 2 193.214 -0.235 10 0 ABAELO C[C@@H]([NH2+][C@H](C)c1ncc[nH]1)C(N)=O 308226225 573020990 /nfs/dbraw/zinc/02/09/90/573020990.db2.gz DWBQODUDTLNSJU-PHDIDXHHSA-N 1 2 182.227 -0.066 10 0 ABAELO Nc1nc(NCCn2cc[nH+]c2)n[nH]1 85420319 573021192 /nfs/dbraw/zinc/02/11/92/573021192.db2.gz UXLYYASALYHBOV-UHFFFAOYSA-N 1 2 193.214 -0.305 10 0 ABAELO Nc1n[nH]c(NCCn2cc[nH+]c2)n1 85420319 573021200 /nfs/dbraw/zinc/02/12/00/573021200.db2.gz UXLYYASALYHBOV-UHFFFAOYSA-N 1 2 193.214 -0.305 10 0 ABAELO Cc1nc(N(C)C(CO)CO)cc[nH+]1 308482928 573021718 /nfs/dbraw/zinc/02/17/18/573021718.db2.gz NHCUAQMKCQHUIM-UHFFFAOYSA-N 1 2 197.238 -0.426 10 0 ABAELO CCOC(=O)C[NH2+]CCn1cncn1 308477861 573024258 /nfs/dbraw/zinc/02/42/58/573024258.db2.gz LIMNXMGIIQSQSN-UHFFFAOYSA-N 1 2 198.226 -0.569 10 0 ABAELO C[NH+]1CCN(c2nsnc2N)CC1 113684860 573025775 /nfs/dbraw/zinc/02/57/75/573025775.db2.gz IIPSXNZXPYWVPT-UHFFFAOYSA-N 1 2 199.283 -0.128 10 0 ABAELO COC(=O)[C@@H]([NH3+])[C@@H]1CSCCO1 215476334 573026954 /nfs/dbraw/zinc/02/69/54/573026954.db2.gz SOISXNYXYTZTRS-WDSKDSINSA-N 1 2 191.252 -0.381 10 0 ABAELO CC(C)(C)n1nc2n(c1=O)CC[NH2+]C2 85438247 573027736 /nfs/dbraw/zinc/02/77/36/573027736.db2.gz JQZGZVCHUINBAJ-UHFFFAOYSA-N 1 2 196.254 -0.097 10 0 ABAELO COC(=O)[C@H](C)[NH2+]CCn1cncn1 308479041 573027844 /nfs/dbraw/zinc/02/78/44/573027844.db2.gz LPYRYBNAGAQMGK-ZETCQYMHSA-N 1 2 198.226 -0.571 10 0 ABAELO O=c1n(C(F)F)nc2n1CC[NH2+]C2 85438197 573028168 /nfs/dbraw/zinc/02/81/68/573028168.db2.gz XJMBVZPYCUHXQB-UHFFFAOYSA-N 1 2 190.153 -0.457 10 0 ABAELO C[C@@H](O)C(=O)OCc1c[nH+]cn1C 308230439 573029670 /nfs/dbraw/zinc/02/96/70/573029670.db2.gz GIOABGOVDUBCTG-ZCFIWIBFSA-N 1 2 184.195 -0.156 10 0 ABAELO CCOCCN(C)[NH3+] 87980280 573030951 /nfs/dbraw/zinc/03/09/51/573030951.db2.gz VCDLXXLMJRDXBQ-UHFFFAOYSA-N 1 2 118.180 -0.172 10 0 ABAELO Nc1cc(C[C@H]([NH3+])C(=O)[O-])cc[nH+]1 104578956 573031934 /nfs/dbraw/zinc/03/19/34/573031934.db2.gz ACYVVEGTNURVMY-LURJTMIESA-N 1 2 181.195 -0.382 10 0 ABAELO O=c1c2c([nH]n1CCO)C[NH2+]CC2 257931814 573033221 /nfs/dbraw/zinc/03/32/21/573033221.db2.gz SWSUTESKUHIROU-UHFFFAOYSA-N 1 2 183.211 -0.773 10 0 ABAELO Nc1cc(C[C@@H]([NH3+])C(=O)[O-])cc[nH+]1 104578958 573033716 /nfs/dbraw/zinc/03/37/16/573033716.db2.gz ACYVVEGTNURVMY-ZCFIWIBFSA-N 1 2 181.195 -0.382 10 0 ABAELO O=C1CC[C@@H]([NH2+]Cc2ccn[nH]2)CN1 82432957 573034599 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