smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(NCC[NH+]1CCCC1)=[NH+]C 306763110 697732789 /nfs/dbraw/zinc/73/27/89/697732789.db2.gz FSZSOMSXKLWUHP-UHFFFAOYSA-N 2 0 184.287 -0.123 10 30 ABEERP C[NH+](C)C1CCN(/C(N)=[NH+]/O)CC1 52833777 343309539 /nfs/dbraw/zinc/30/95/39/343309539.db2.gz HHWUVJIDUNTIGC-UHFFFAOYSA-N 2 0 186.259 -0.284 10 30 ABEERP CC[N@@H+]1CC[C@H](CN/C(N)=[NH+]/O)C1 52833841 343309555 /nfs/dbraw/zinc/30/95/55/343309555.db2.gz TVDSXNJPXMHEKH-SSDOTTSWSA-N 2 0 186.259 -0.378 10 30 ABEERP C[C@H](CN/C(N)=[NH+]/O)[NH+](C)C 52834367 343310829 /nfs/dbraw/zinc/31/08/29/343310829.db2.gz KUOCXKULWGQSCS-RXMQYKEDSA-N 2 0 160.221 -0.770 10 30 ABEERP N/C(N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)=[NH+]\O 52834580 343310966 /nfs/dbraw/zinc/31/09/66/343310966.db2.gz YCOKELGXGALGEZ-SFYZADRCSA-N 2 0 198.270 -0.093 10 30 ABEERP C[C@H]1CN(/C(N)=[NH+]/O)C[C@H](C)[NH+]1C 127992551 343823288 /nfs/dbraw/zinc/82/32/88/343823288.db2.gz KFCATKPBETVOKM-BQBZGAKWSA-N 2 0 186.259 -0.285 10 30 ABEERP C[C@@H](C[NH+](C)C)N/C(N)=[NH+]/O 130742402 343874581 /nfs/dbraw/zinc/87/45/81/343874581.db2.gz KQOYSMCPHRMGCH-YFKPBYRVSA-N 2 0 160.221 -0.770 10 30 ABEERP C[C@H](C[NH+](C)C)N/C(N)=[NH+]/O 130742626 343874594 /nfs/dbraw/zinc/87/45/94/343874594.db2.gz KQOYSMCPHRMGCH-RXMQYKEDSA-N 2 0 160.221 -0.770 10 30 ABEERP C#CC[NH2+]CCN1CCC[N@@H+](C)CC1 53344946 166020961 /nfs/dbraw/zinc/02/09/61/166020961.db2.gz BMUXFZUFEXYDQQ-UHFFFAOYSA-N 2 0 195.310 -0.153 10 30 ABEERP C#CC[NH2+]C[C@@H](C)N1CC[NH+](C)CC1 53486221 166021377 /nfs/dbraw/zinc/02/13/77/166021377.db2.gz KYQVQIXYTZDAMJ-LLVKDONJSA-N 2 0 195.310 -0.155 10 30 ABEERP C#CC[NH2+]CCN1CC[NH+](C)CC1 53343499 166021625 /nfs/dbraw/zinc/02/16/25/166021625.db2.gz ISGRXRUOYGMWKP-UHFFFAOYSA-N 2 0 181.283 -0.543 10 30 ABEERP C#CC[NH2+]CCCC[NH3+] 26151032 166022290 /nfs/dbraw/zinc/02/22/90/166022290.db2.gz HDMGBCCQDXEZNJ-UHFFFAOYSA-N 2 0 126.203 -0.052 10 30 ABEERP C#CC[NH2+]C[C@H](C)N1CC[NH+](C)CC1 53486217 166024996 /nfs/dbraw/zinc/02/49/96/166024996.db2.gz KYQVQIXYTZDAMJ-NSHDSACASA-N 2 0 195.310 -0.155 10 30 ABEERP C#CC[C@H]([NH3+])C(=O)NCCC[NH+](C)C 83342791 166034448 /nfs/dbraw/zinc/03/44/48/166034448.db2.gz CKEDGGLRJJSRMI-VIFPVBQESA-N 2 0 197.282 -0.595 10 30 ABEERP C#CC[N+](C)(C)[NH3+] 5723783 166034754 /nfs/dbraw/zinc/03/47/54/166034754.db2.gz WZJVMSURBSYPCT-UHFFFAOYSA-N 2 0 99.157 -0.430 10 30 ABEERP C#CC[C@H]([NH3+])C(=O)NCC[NH+](C)C 83340845 166035117 /nfs/dbraw/zinc/03/51/17/166035117.db2.gz NZCVPPSZNURCTQ-QMMMGPOBSA-N 2 0 183.255 -0.985 10 30 ABEERP C#C[C@H]([NH3+])CC(F)(F)C[NH3+] 3647268 166038562 /nfs/dbraw/zinc/03/85/62/166038562.db2.gz QSJHCTOZEMYUJJ-YFKPBYRVSA-N 2 0 148.156 -0.069 10 30 ABEERP C#C[C@H]([NH3+])/C=C/C[NH3+] 39340342 166040030 /nfs/dbraw/zinc/04/00/30/166040030.db2.gz HBYYMCLBCMCONR-YUDCMIJISA-N 2 0 110.160 -0.538 10 30 ABEERP CNC(=[NH2+])C(=[NH2+])NC 1716292 166069178 /nfs/dbraw/zinc/06/91/78/166069178.db2.gz KDVTZAYRSGLGKX-UHFFFAOYSA-N 2 0 114.152 -0.830 10 30 ABEERP CN/C(=[NH+]/C)SCC[NH3+] 3632049 166069787 /nfs/dbraw/zinc/06/97/87/166069787.db2.gz KGJIPEISKJAWDY-UHFFFAOYSA-N 2 0 147.247 -0.117 10 30 ABEERP CNC(=[NH2+])C(=[NH+]C)N(C)C 39079024 166070232 /nfs/dbraw/zinc/07/02/32/166070232.db2.gz PLCCHKFNMLXWJH-TWGQIWQCSA-N 2 0 142.206 -0.437 10 30 ABEERP C1#CC[NH2+]CC#CC[NH2+]C1 24134474 166071626 /nfs/dbraw/zinc/07/16/26/166071626.db2.gz HNMNGXNUHVJGKI-UHFFFAOYSA-N 2 0 134.182 -0.814 10 30 ABEERP C=CC[N@@H+](C)C[C@@H](O)CC[NH3+] 77261182 166172773 /nfs/dbraw/zinc/17/27/73/166172773.db2.gz ZINLLIGVPIWNRR-QMMMGPOBSA-N 2 0 158.245 -0.186 10 30 ABEERP C=CC[N@@H+](C)C[C@H](O)CC[NH3+] 77261180 166174455 /nfs/dbraw/zinc/17/44/55/166174455.db2.gz ZINLLIGVPIWNRR-MRVPVSSYSA-N 2 0 158.245 -0.186 10 30 ABEERP C=CC[NH+]1CCC(O)(C[NH3+])CC1 71496528 166175535 /nfs/dbraw/zinc/17/55/35/166175535.db2.gz SDTRVTDQXORVAH-UHFFFAOYSA-N 2 0 170.256 -0.042 10 30 ABEERP C=CC[NH+]1CCN(CC[NH3+])CC1 20216278 166179479 /nfs/dbraw/zinc/17/94/79/166179479.db2.gz RKJJOADQJXVFJG-UHFFFAOYSA-N 2 0 169.272 -0.251 10 30 ABEERP C=CCNC(=O)[C@@H](C)[NH2+]CCC[NH3+] 51355814 166184149 /nfs/dbraw/zinc/18/41/49/166184149.db2.gz ATPQFFLOZQWLND-MRVPVSSYSA-N 2 0 185.271 -0.385 10 30 ABEERP C=CC[NH2+]C[C@H](O)CC[NH3+] 71495340 166187227 /nfs/dbraw/zinc/18/72/27/166187227.db2.gz IZZGSANJYKGEEI-SSDOTTSWSA-N 2 0 144.218 -0.528 10 30 ABEERP C=CC[NH2+]CCN1CC[NH2+]CC1 196073709 166188101 /nfs/dbraw/zinc/18/81/01/166188101.db2.gz RRSJFIROQDCZNM-UHFFFAOYSA-N 2 0 169.272 -0.333 10 30 ABEERP C=CC[NH2+]CC1C(=O)[O+]=NN1C 83250890 166188126 /nfs/dbraw/zinc/18/81/26/166188126.db2.gz JIUKVSKMRLTGBN-UHFFFAOYSA-O 2 0 170.192 -0.520 10 30 ABEERP C=CC[NH2+]C[C@@H](O)CC[NH3+] 71495341 166188262 /nfs/dbraw/zinc/18/82/62/166188262.db2.gz IZZGSANJYKGEEI-ZETCQYMHSA-N 2 0 144.218 -0.528 10 30 ABEERP C=CC[NH2+]CCNCC[NH3+] 34426358 166188586 /nfs/dbraw/zinc/18/85/86/166188586.db2.gz QQTDNXGRTOHWRH-UHFFFAOYSA-N 2 0 143.234 -0.690 10 30 ABEERP C=CC[C@H]([NH3+])C(=O)NCCC[NH+](C)C 83343250 166203143 /nfs/dbraw/zinc/20/31/43/166203143.db2.gz WNVVBYWHGNOIJX-VIFPVBQESA-N 2 0 199.298 -0.042 10 30 ABEERP C=CC[C@H]([NH3+])C(=O)NCC[NH+](C)C 83341078 166203908 /nfs/dbraw/zinc/20/39/08/166203908.db2.gz UEXLEBQUXBCEOJ-QMMMGPOBSA-N 2 0 185.271 -0.432 10 30 ABEERP CC[C@@H](C)NC(=[NH2+])NC(N)=[NH2+] 2037610 167449360 /nfs/dbraw/zinc/44/93/60/167449360.db2.gz ULXMZHFVMWWQJR-SCSAIBSYSA-N 2 0 157.221 -0.417 10 30 ABEERP CN1CCC[NH+]=C1NC(N)=[NH2+] 39080728 167905372 /nfs/dbraw/zinc/90/53/72/167905372.db2.gz LHIPJLNZDNJNGY-UHFFFAOYSA-N 2 0 155.205 -0.839 10 30 ABEERP CON=C1C[NH2+]C[C@H]1C[NH3+] 256014807 168201114 /nfs/dbraw/zinc/20/11/14/168201114.db2.gz YZBFISOEIGOFAF-RXMQYKEDSA-N 2 0 143.190 -0.833 10 30 ABEERP CON=C1C[NH2+]C[C@@H]1C[NH3+] 256014808 168201133 /nfs/dbraw/zinc/20/11/33/168201133.db2.gz YZBFISOEIGOFAF-YFKPBYRVSA-N 2 0 143.190 -0.833 10 30 ABEERP Cn1cc(NC(=[NH2+])NC(N)=[NH2+])cn1 26510233 169040179 /nfs/dbraw/zinc/04/01/79/169040179.db2.gz UNBACVNBSQAWKX-UHFFFAOYSA-N 2 0 181.203 -0.960 10 30 ABEERP N#CCN1CC[NH2+]CC[NH2+]CC1 34527605 169096465 /nfs/dbraw/zinc/09/64/65/169096465.db2.gz XDUGYGAAFBEXCE-UHFFFAOYSA-N 2 0 168.244 -0.995 10 30 ABEERP N[NH+]=C(N)c1ccc(F)c(C(N)=[NH2+])c1 75851724 169139247 /nfs/dbraw/zinc/13/92/47/169139247.db2.gz HJAWTJOQKYHYRW-UHFFFAOYSA-N 2 0 195.201 -0.311 10 30 ABEERP [NH3+]CC#CCC[NH3+] 34865858 169173419 /nfs/dbraw/zinc/17/34/19/169173419.db2.gz SNQQYVXOFSHTPO-UHFFFAOYSA-N 2 0 98.149 -0.703 10 30 ABEERP [NH3+]CC#CC[N@H+]1C[C@H]2C[C@H]2C1 39080054 169173782 /nfs/dbraw/zinc/17/37/82/169173782.db2.gz GQFZNKXXBYVSTI-DTORHVGOSA-N 2 0 150.225 -0.100 10 30 ABEERP [NH3+]CC#C/C=C\C#CC[NH3+] 38362833 169173943 /nfs/dbraw/zinc/17/39/43/169173943.db2.gz OMKBEDOIAHEJJY-UPHRSURJSA-N 2 0 134.182 -0.533 10 30 ABEERP N/C(=[NH+]\CCCC[NH3+])n1cccn1 26667993 169180359 /nfs/dbraw/zinc/18/03/59/169180359.db2.gz ZJUDHXNPQHGVCT-UHFFFAOYSA-N 2 0 181.243 -0.215 10 30 ABEERP [NH2+]=C(NO)NCCCC[NH3+] 26964507 169181111 /nfs/dbraw/zinc/18/11/11/169181111.db2.gz GLTGOCYGCSNCCU-UHFFFAOYSA-N 2 0 146.194 -0.981 10 30 ABEERP NC(=[NH2+])NCCCOCCC[NH3+] 13742478 169183569 /nfs/dbraw/zinc/18/35/69/169183569.db2.gz WQMCKPBCJWLQNU-UHFFFAOYSA-N 2 0 174.248 -0.985 10 30 ABEERP [NH3+]CCC[NH2+]CCCC=O 13509940 169184006 /nfs/dbraw/zinc/18/40/06/169184006.db2.gz JNZUMEMWAPJNLC-UHFFFAOYSA-N 2 0 144.218 -0.096 10 30 endogenous,in-man ABEERP NC(=[NH2+])NCCCSCCC[NH3+] 13742481 169185124 /nfs/dbraw/zinc/18/51/24/169185124.db2.gz AIRLQKQLSDTMAQ-UHFFFAOYSA-N 2 0 190.316 -0.268 10 30 ABEERP [NH3+]C[C@@H]1CC[N@H+](CCC=O)C1 62541854 169208931 /nfs/dbraw/zinc/20/89/31/169208931.db2.gz XZYYSVQWGYIUFJ-QMMMGPOBSA-N 2 0 156.229 -0.144 10 30 ABEERP [NH3+]C[C@H]1CC[N@H+](CCC=O)C1 62541856 169216082 /nfs/dbraw/zinc/21/60/82/169216082.db2.gz XZYYSVQWGYIUFJ-MRVPVSSYSA-N 2 0 156.229 -0.144 10 30 ABEERP [NH3+]CC(C[NH3+])CS 13979561 171028107 /nfs/dbraw/zinc/02/81/07/171028107.db2.gz NPKXAASNLWNYGR-UHFFFAOYSA-N 2 0 120.221 -0.550 10 30 ABEERP C#C[C@@H]([NH3+])CC(F)(F)C[NH3+] 3647269 171044225 /nfs/dbraw/zinc/04/42/25/171044225.db2.gz QSJHCTOZEMYUJJ-RXMQYKEDSA-N 2 0 148.156 -0.069 10 30 ABEERP C[C@H]1CC[C@@H](C)[N@@H+]1CC(=O)NC(N)=[NH2+] 29390102 171048328 /nfs/dbraw/zinc/04/83/28/171048328.db2.gz DRNPFRCTVOAZDF-KNVOCYPGSA-N 2 0 198.270 -0.341 10 30 ABEERP C#CC[N@H+]1CC[C@H](C[NH3+])C1 50247392 171096119 /nfs/dbraw/zinc/09/61/19/171096119.db2.gz YUZOGVDFPXCFMU-MRVPVSSYSA-N 2 0 138.214 -0.100 10 30 ABEERP N/C(=[NH+]/O)N1CC[NH+](C2CC2)CC1 52834761 171098516 /nfs/dbraw/zinc/09/85/16/171098516.db2.gz CPADYWLJPQZJBO-UHFFFAOYSA-N 2 0 184.243 -0.530 10 30 ABEERP N/C(=[NH+]/O)N1CC[NH+](CC2CC2)CC1 52834795 171098872 /nfs/dbraw/zinc/09/88/72/171098872.db2.gz FXULRSQQYSAODN-UHFFFAOYSA-N 2 0 198.270 -0.282 10 30 ABEERP C#CCCN(C)CC[NH3+] 54418157 171099091 /nfs/dbraw/zinc/09/90/91/171099091.db2.gz BHQGRDXLVIXEFR-UHFFFAOYSA-N 2 0 126.203 -0.100 10 30 ABEERP [NH3+]C1CCN(CCC=O)CC1 62541734 171102971 /nfs/dbraw/zinc/10/29/71/171102971.db2.gz LHNFIROMJWEOMZ-UHFFFAOYSA-N 2 0 156.229 -0.002 10 30 ABEERP C#CC[NH+]1CCC(NCC[NH3+])CC1 37712973 171153793 /nfs/dbraw/zinc/15/37/93/171153793.db2.gz XLVHWBXYGNZJBH-UHFFFAOYSA-N 2 0 181.283 -0.368 10 30 ABEERP N#CCC[NH2+]CCN1CC[NH2+]CC1 22590339 171182302 /nfs/dbraw/zinc/18/23/02/171182302.db2.gz NSYHEQFRUDHVBP-UHFFFAOYSA-N 2 0 182.271 -0.605 10 30 ABEERP C#CCNC(=[NH2+])NCCCC[NH3+] 38916157 171188666 /nfs/dbraw/zinc/18/86/66/171188666.db2.gz AQGUAGNTKCUCHX-UHFFFAOYSA-N 2 0 168.244 -0.528 10 30 ABEERP C#C[C@@H]([NH3+])/C=C/C[NH3+] 39340343 171189106 /nfs/dbraw/zinc/18/91/06/171189106.db2.gz HBYYMCLBCMCONR-FCJGRKLLSA-N 2 0 110.160 -0.538 10 30 ABEERP C#CC[N@H+]1CC[C@@H](C[NH3+])C1 50247394 171192280 /nfs/dbraw/zinc/19/22/80/171192280.db2.gz YUZOGVDFPXCFMU-QMMMGPOBSA-N 2 0 138.214 -0.100 10 30 ABEERP C#CCNC(=O)CN1CC[C@@H](C[NH3+])C1 50247019 171192360 /nfs/dbraw/zinc/19/23/60/171192360.db2.gz KKFVWUXJCASJEY-VIFPVBQESA-N 2 0 195.266 -0.984 10 30 ABEERP C#CCNC(=O)CN1CC[C@H](C[NH3+])C1 50247018 171192786 /nfs/dbraw/zinc/19/27/86/171192786.db2.gz KKFVWUXJCASJEY-SECBINFHSA-N 2 0 195.266 -0.984 10 30 ABEERP C=C(C[NH2+]C)C[NH2+]C 75518842 171195584 /nfs/dbraw/zinc/19/55/84/171195584.db2.gz RMUDJWFPRXVROG-UHFFFAOYSA-N 2 0 114.192 -0.019 10 30 ABEERP C#C[C@@H](C[C@@H]1C[N@H+](C)CCN1C)[NH2+]C 149589846 344068122 /nfs/dbraw/zinc/06/81/22/344068122.db2.gz OIYQIGRSJOOHGO-WDEREUQCSA-N 2 0 195.310 -0.157 10 30 ABEERP C#C[C@H](C[C@H]1C[N@H+](C)CCN1C)[NH2+]C 149590043 344068136 /nfs/dbraw/zinc/06/81/36/344068136.db2.gz OIYQIGRSJOOHGO-MNOVXSKESA-N 2 0 195.310 -0.157 10 30 ABEERP C#C[C@H](C[C@@H]1C[N@H+](C)CCN1C)[NH2+]C 149589690 344068149 /nfs/dbraw/zinc/06/81/49/344068149.db2.gz OIYQIGRSJOOHGO-GHMZBOCLSA-N 2 0 195.310 -0.157 10 30 ABEERP CNC(NC1CC[NH+](C)CC1)=[NH+]N 164642626 344248594 /nfs/dbraw/zinc/24/85/94/344248594.db2.gz TXYDJRDXHPKVNO-UHFFFAOYSA-N 2 0 185.275 -0.881 10 30 ABEERP CNC(=[NH+]N)N1CC[C@H]([NH+](C)C)C1 164709445 344250632 /nfs/dbraw/zinc/25/06/32/344250632.db2.gz AGONTLKBPBRNMX-ZETCQYMHSA-N 2 0 185.275 -0.929 10 30 ABEERP C=CCCNC(=[NH2+])NC(N)=[NH2+] 168851642 344338549 /nfs/dbraw/zinc/33/85/49/344338549.db2.gz GSGUTZCWXWIXGW-UHFFFAOYSA-N 2 0 155.205 -0.430 10 30 ABEERP CN(C[C@@H]1CCCO1)C(=[NH2+])NC(N)=[NH2+] 215535632 344389632 /nfs/dbraw/zinc/38/96/32/344389632.db2.gz OVOSIIINWYUNLG-LURJTMIESA-N 2 0 199.258 -0.695 10 30 ABEERP C#CC[C@H]([NH3+])C[C@@H]1C[N@@H+](C)CCN1C 228350092 344561162 /nfs/dbraw/zinc/56/11/62/344561162.db2.gz NGEXJGVMCXTWFP-WDEREUQCSA-N 2 0 195.310 -0.027 10 30 ABEERP C[C@H]1C[N@H+](C)CC[C@@H]1N/C(N)=[NH+]\O 229669015 344610591 /nfs/dbraw/zinc/61/05/91/344610591.db2.gz SOVBREBYJOKQAQ-BQBZGAKWSA-N 2 0 186.259 -0.380 10 30 ABEERP C#C[C@@H](CC)NC(=[NH2+])NC(N)=[NH2+] 229995594 344622335 /nfs/dbraw/zinc/62/23/35/344622335.db2.gz OJLGLCZWVQRZLG-YFKPBYRVSA-N 2 0 167.216 -0.594 10 30 ABEERP C[C@@H]1C[N@H+](C)CCCN1C(N)=[NH+]N 235323571 344743079 /nfs/dbraw/zinc/74/30/79/344743079.db2.gz QKJNYFLJPSALNX-SSDOTTSWSA-N 2 0 185.275 -0.799 10 30 ABEERP C[C@@H]1C[N@H+](C)CCN1/C(N)=[NH+]/O 235465736 344750449 /nfs/dbraw/zinc/75/04/49/344750449.db2.gz VQYGWLOXXSQGMX-ZCFIWIBFSA-N 2 0 172.232 -0.674 10 30 ABEERP CC[C@H](C#N)N1CCN(C)C[C@H]1C[NH3+] 251194752 344849011 /nfs/dbraw/zinc/84/90/11/344849011.db2.gz DLHJCFUUYAJGIJ-NXEZZACHSA-N 2 0 196.298 -0.137 10 30 ABEERP C[C@H]1[C@H]([NH+](C)C)CCN1C(N)=[NH+]N 306833182 345645789 /nfs/dbraw/zinc/64/57/89/345645789.db2.gz PLDXTGSDVFSGMF-NKWVEPMBSA-N 2 0 185.275 -0.801 10 30 ABEERP C[C@H]1[C@@H]([NH+](C)C)CCN1C(N)=[NH+]N 306833181 345645801 /nfs/dbraw/zinc/64/58/01/345645801.db2.gz PLDXTGSDVFSGMF-BQBZGAKWSA-N 2 0 185.275 -0.801 10 30 ABEERP C[C@@H]1[C@H]([NH+](C)C)CCN1C(N)=[NH+]N 306833183 345645815 /nfs/dbraw/zinc/64/58/15/345645815.db2.gz PLDXTGSDVFSGMF-RNFRBKRXSA-N 2 0 185.275 -0.801 10 30 ABEERP N[NH+]=C(N)Cn1ccnc1 307030518 345766251 /nfs/dbraw/zinc/76/62/51/345766251.db2.gz PSSZFCXDOWVTCU-UHFFFAOYSA-N 2 0 139.162 -0.886 10 30 ABEERP C#C[C@@](C)(CC)NC(=[NH2+])NC(N)=[NH2+] 307232223 345908945 /nfs/dbraw/zinc/90/89/45/345908945.db2.gz LJFWGZADFYTCMS-QMMMGPOBSA-N 2 0 181.243 -0.204 10 30 ABEERP C#C[C@@H](N)[C@@H]1C[N@H+]2CCCN1CC2 307402557 346019954 /nfs/dbraw/zinc/01/99/54/346019954.db2.gz BBYLWBMMKMPSBW-ZJUUUORDSA-N 2 0 179.267 -0.663 10 30 ABEERP CC[C@H](C)NC(=[NH2+])NC(N)=[NH2+] 5651373 343005869 /nfs/dbraw/zinc/00/58/69/343005869.db2.gz ULXMZHFVMWWQJR-BYPYZUCNSA-N 2 0 157.221 -0.627 10 30 ABEERP C[NH+](C)CC#CCN1CC[NH2+]CC1 39114301 343200921 /nfs/dbraw/zinc/20/09/21/343200921.db2.gz ZROREGNEXKZZGX-UHFFFAOYSA-N 2 0 181.283 -0.543 10 30 ABEERP N#CC1(N2CC[NH2+]CC2)CC[NH2+]CC1 40695121 343221375 /nfs/dbraw/zinc/22/13/75/343221375.db2.gz CVSMGBQCYQIDEF-UHFFFAOYSA-N 2 0 194.282 -0.463 10 30 ABEERP N/C(N[C@@H]1C[NH+]2CCC1CC2)=[NH+]\O 52833249 343309107 /nfs/dbraw/zinc/30/91/07/343309107.db2.gz FYMCGKAUEMRHQE-SSDOTTSWSA-N 2 0 184.243 -0.626 10 30 ABEERP CN(/C(N)=[NH+]/O)C1CC[NH+](C)CC1 52833214 343309124 /nfs/dbraw/zinc/30/91/24/343309124.db2.gz BMHVDRWAEJITBI-UHFFFAOYSA-N 2 0 186.259 -0.284 10 30 ABEERP N/C(N[C@H]1C[NH+]2CCC1CC2)=[NH+]\O 52833251 343309209 /nfs/dbraw/zinc/30/92/09/343309209.db2.gz FYMCGKAUEMRHQE-ZETCQYMHSA-N 2 0 184.243 -0.626 10 30 ABEERP C[N@@H+]1CC[C@H](CN/C(N)=[NH+]/O)C1 52833844 343309533 /nfs/dbraw/zinc/30/95/33/343309533.db2.gz HZACGSJHNOYQGO-ZCFIWIBFSA-N 2 0 172.232 -0.768 10 30 ABEERP C[NH+]1CCC(N/C(N)=[NH+]/O)CC1 52833686 343309628 /nfs/dbraw/zinc/30/96/28/343309628.db2.gz ONWNYAFJAOATSY-UHFFFAOYSA-N 2 0 172.232 -0.626 10 30 ABEERP C[N@@H+]1CC[C@@H](CN/C(N)=[NH+]/O)C1 52833846 343309770 /nfs/dbraw/zinc/30/97/70/343309770.db2.gz HZACGSJHNOYQGO-LURJTMIESA-N 2 0 172.232 -0.768 10 30 ABEERP CC(C)[NH+]1CCN(/C(N)=[NH+]/O)CC1 52833791 343309790 /nfs/dbraw/zinc/30/97/90/343309790.db2.gz PCIKAXZOTJSDML-UHFFFAOYSA-N 2 0 186.259 -0.284 10 30 ABEERP CC[N@@H+]1CC[C@@H](CN/C(N)=[NH+]/O)C1 52833842 343309876 /nfs/dbraw/zinc/30/98/76/343309876.db2.gz TVDSXNJPXMHEKH-ZETCQYMHSA-N 2 0 186.259 -0.378 10 30 ABEERP C[N@@H+]1CCCC[C@@H]1CN/C(N)=[NH+]/O 52834255 343310002 /nfs/dbraw/zinc/31/00/02/343310002.db2.gz PAYGKZAYIQOIDZ-SSDOTTSWSA-N 2 0 186.259 -0.236 10 30 ABEERP CC[N@@H+]1CCC[C@H](N/C(N)=[NH+]/O)C1 52834249 343310015 /nfs/dbraw/zinc/31/00/15/343310015.db2.gz ZDWCXIGBECEEJG-ZETCQYMHSA-N 2 0 186.259 -0.236 10 30 ABEERP C[N@@H+]1CCC[C@@H](N/C(N)=[NH+]/O)C1 52834010 343310024 /nfs/dbraw/zinc/31/00/24/343310024.db2.gz KTNSXRLEQBGHDE-ZCFIWIBFSA-N 2 0 172.232 -0.626 10 30 ABEERP C[N@@H+]1CCCC[C@H]1CN/C(N)=[NH+]/O 52834257 343310082 /nfs/dbraw/zinc/31/00/82/343310082.db2.gz PAYGKZAYIQOIDZ-ZETCQYMHSA-N 2 0 186.259 -0.236 10 30 ABEERP N/C(N[C@@H]1CC[N@@H+](C2CC2)C1)=[NH+]\O 52834337 343310097 /nfs/dbraw/zinc/31/00/97/343310097.db2.gz XHQDRTVUJKBNIG-ZCFIWIBFSA-N 2 0 184.243 -0.483 10 30 ABEERP C[N@@H+]1CCC[C@@H](CN/C(N)=[NH+]/O)C1 52834239 343310157 /nfs/dbraw/zinc/31/01/57/343310157.db2.gz BYURLQGLVCBNGL-ZETCQYMHSA-N 2 0 186.259 -0.378 10 30 ABEERP C[N@@H+]1CCC[C@H](CN/C(N)=[NH+]/O)C1 52834237 343310242 /nfs/dbraw/zinc/31/02/42/343310242.db2.gz BYURLQGLVCBNGL-SSDOTTSWSA-N 2 0 186.259 -0.378 10 30 ABEERP CC[N@@H+]1CCC[C@@H](N/C(N)=[NH+]/O)C1 52834251 343310300 /nfs/dbraw/zinc/31/03/00/343310300.db2.gz ZDWCXIGBECEEJG-SSDOTTSWSA-N 2 0 186.259 -0.236 10 30 ABEERP C[N@@H+]1CCC[C@H](N/C(N)=[NH+]/O)C1 52834009 343310331 /nfs/dbraw/zinc/31/03/31/343310331.db2.gz KTNSXRLEQBGHDE-LURJTMIESA-N 2 0 172.232 -0.626 10 30 ABEERP N/C(N[C@H]1CC[N@@H+](C2CC2)C1)=[NH+]\O 52834335 343310380 /nfs/dbraw/zinc/31/03/80/343310380.db2.gz XHQDRTVUJKBNIG-LURJTMIESA-N 2 0 184.243 -0.483 10 30 ABEERP N/C(N[C@@H]1CC[N@@H+]2CCC[C@H]12)=[NH+]\O 52834357 343310567 /nfs/dbraw/zinc/31/05/67/343310567.db2.gz IEVWLJOAUZFYHB-RNFRBKRXSA-N 2 0 184.243 -0.483 10 30 ABEERP N/C(N[C@H]1CC[N@@H+]2CCCC[C@@H]12)=[NH+]\O 52834577 343310588 /nfs/dbraw/zinc/31/05/88/343310588.db2.gz YCOKELGXGALGEZ-YUMQZZPRSA-N 2 0 198.270 -0.093 10 30 ABEERP C[C@@H](CN/C(N)=[NH+]/O)[NH+](C)C 52834365 343310651 /nfs/dbraw/zinc/31/06/51/343310651.db2.gz KUOCXKULWGQSCS-YFKPBYRVSA-N 2 0 160.221 -0.770 10 30 ABEERP N/C(N[C@H]1CC[N@@H+]2CCC[C@@H]12)=[NH+]\O 52834363 343310736 /nfs/dbraw/zinc/31/07/36/343310736.db2.gz IEVWLJOAUZFYHB-BQBZGAKWSA-N 2 0 184.243 -0.483 10 30 ABEERP N/C(N[C@H]1CC[N@@H+]2CCC[C@H]12)=[NH+]\O 52834361 343310775 /nfs/dbraw/zinc/31/07/75/343310775.db2.gz IEVWLJOAUZFYHB-NKWVEPMBSA-N 2 0 184.243 -0.483 10 30 ABEERP C[NH+]1CCC(CN/C(N)=[NH+]/O)CC1 52834571 343310850 /nfs/dbraw/zinc/31/08/50/343310850.db2.gz MWAWKAFYYIVGHX-UHFFFAOYSA-N 2 0 186.259 -0.378 10 30 ABEERP N/C(N[C@@H]1CC[N@@H+]2CCC[C@@H]12)=[NH+]\O 52834359 343310951 /nfs/dbraw/zinc/31/09/51/343310951.db2.gz IEVWLJOAUZFYHB-RQJHMYQMSA-N 2 0 184.243 -0.483 10 30 ABEERP CN(/C(N)=[NH+]/O)[C@@H]1CCC[N@H+](C)C1 53251112 343313484 /nfs/dbraw/zinc/31/34/84/343313484.db2.gz HINRDCNWGVWYIC-SSDOTTSWSA-N 2 0 186.259 -0.284 10 30 ABEERP CN(/C(N)=[NH+]/O)[C@H]1CCC[N@H+](C)C1 53251110 343313850 /nfs/dbraw/zinc/31/38/50/343313850.db2.gz HINRDCNWGVWYIC-ZETCQYMHSA-N 2 0 186.259 -0.284 10 30 ABEERP N/C(NCC[NH+]1CCCC1)=[NH+]\O 54133795 343317920 /nfs/dbraw/zinc/31/79/20/343317920.db2.gz AGSCALHWMCSOJJ-UHFFFAOYSA-N 2 0 172.232 -0.624 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])NCc1cccs1 60073492 343350711 /nfs/dbraw/zinc/35/07/11/343350711.db2.gz JLEKXHWBGKKQJM-UHFFFAOYSA-N 2 0 197.267 -0.164 10 30 ABEERP C=CCN(CC[NH3+])CC[NH3+] 61806209 343363378 /nfs/dbraw/zinc/36/33/78/343363378.db2.gz RRLMKEQFZXMMNL-UHFFFAOYSA-N 2 0 143.234 -0.608 10 30 ABEERP C[NH+](C)[C@@H]1CCN(/C(N)=[NH+]/O)C1 62985256 343389261 /nfs/dbraw/zinc/38/92/61/343389261.db2.gz OWJGWMFPNUCHRX-ZCFIWIBFSA-N 2 0 172.232 -0.674 10 30 ABEERP C[NH+](C)[C@H]1CCN(/C(N)=[NH+]/O)C1 62985257 343389409 /nfs/dbraw/zinc/38/94/09/343389409.db2.gz OWJGWMFPNUCHRX-LURJTMIESA-N 2 0 172.232 -0.674 10 30 ABEERP N/C(=[NH+]/O)N1CC[C@@H]([NH+]2CCCC2)C1 62985260 343389488 /nfs/dbraw/zinc/38/94/88/343389488.db2.gz IGVPYRFXCZABJV-MRVPVSSYSA-N 2 0 198.270 -0.140 10 30 ABEERP N/C(=[NH+]/O)N1CC[C@H]([NH+]2CCCC2)C1 62985261 343389574 /nfs/dbraw/zinc/38/95/74/343389574.db2.gz IGVPYRFXCZABJV-QMMMGPOBSA-N 2 0 198.270 -0.140 10 30 ABEERP CN(C[C@H]1CC[N@H+](C)C1)/C(N)=[NH+]/O 70823952 343533738 /nfs/dbraw/zinc/53/37/38/343533738.db2.gz DRXIXUZQGPHYCI-ZETCQYMHSA-N 2 0 186.259 -0.426 10 30 ABEERP CN(C[C@@H]1CC[N@H+](C)C1)/C(N)=[NH+]/O 70823956 343533928 /nfs/dbraw/zinc/53/39/28/343533928.db2.gz DRXIXUZQGPHYCI-SSDOTTSWSA-N 2 0 186.259 -0.426 10 30 ABEERP C#CCN[C@]1(C[NH3+])C[C@H](C)[N@@H+](C)C1 127050649 343803252 /nfs/dbraw/zinc/80/32/52/343803252.db2.gz HIADOLBRGSCPKB-UWVGGRQHSA-N 2 0 181.283 -0.369 10 30 ABEERP C#CCN[C@@]1(C[NH3+])C[C@H](C)[N@@H+](C)C1 127051074 343803265 /nfs/dbraw/zinc/80/32/65/343803265.db2.gz HIADOLBRGSCPKB-VHSXEESVSA-N 2 0 181.283 -0.369 10 30 ABEERP C#CCN[C@]1(C[NH3+])C[C@@H](C)[N@@H+](C)C1 127050442 343803292 /nfs/dbraw/zinc/80/32/92/343803292.db2.gz HIADOLBRGSCPKB-ZJUUUORDSA-N 2 0 181.283 -0.369 10 30 ABEERP C#CCN[C@@]1(C[NH3+])C[C@@H](C)[N@@H+](C)C1 127050858 343803323 /nfs/dbraw/zinc/80/33/23/343803323.db2.gz HIADOLBRGSCPKB-NXEZZACHSA-N 2 0 181.283 -0.369 10 30 ABEERP C[C@@H]1CN(/C(N)=[NH+]/O)C[C@@H](C)[NH+]1C 127992785 343822844 /nfs/dbraw/zinc/82/28/44/343822844.db2.gz KFCATKPBETVOKM-RNFRBKRXSA-N 2 0 186.259 -0.285 10 30 ABEERP C[C@H]1CN(/C(N)=[NH+]/O)C[C@@H](C)[N@@H+]1C 127992345 343823164 /nfs/dbraw/zinc/82/31/64/343823164.db2.gz KFCATKPBETVOKM-KNVOCYPGSA-N 2 0 186.259 -0.285 10 30 ABEERP C#CCN(C)C[C@]1(C)COC[C@H]1[NH3+] 130344493 343866718 /nfs/dbraw/zinc/86/67/18/343866718.db2.gz LBWOUSQOMLKPIB-NXEZZACHSA-N 2 0 182.267 -0.085 10 30 ABEERP C#CCN(C)C[C@]1(C)COC[C@@H]1[NH3+] 130344066 343866961 /nfs/dbraw/zinc/86/69/61/343866961.db2.gz LBWOUSQOMLKPIB-VHSXEESVSA-N 2 0 182.267 -0.085 10 30 ABEERP C#CCN(C)C[C@@]1(C)COC[C@@H]1[NH3+] 130343842 343867033 /nfs/dbraw/zinc/86/70/33/343867033.db2.gz LBWOUSQOMLKPIB-UWVGGRQHSA-N 2 0 182.267 -0.085 10 30 ABEERP C#CCN(C)C[C@@]1(C)COC[C@H]1[NH3+] 130344270 343867080 /nfs/dbraw/zinc/86/70/80/343867080.db2.gz LBWOUSQOMLKPIB-ZJUUUORDSA-N 2 0 182.267 -0.085 10 30 ABEERP CNC(=[NH2+])NCc1[nH]cnc1C 149378204 344064452 /nfs/dbraw/zinc/06/44/52/344064452.db2.gz VSGGLHYQMRMKLA-UHFFFAOYSA-N 2 0 167.216 -0.248 10 30 ABEERP C#CC[C@@H]([NH3+])C[C@@H]1C[N@@H+](C)CCN1C 149426344 344066033 /nfs/dbraw/zinc/06/60/33/344066033.db2.gz NGEXJGVMCXTWFP-GHMZBOCLSA-N 2 0 195.310 -0.027 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CC=CCC1 149557423 344067542 /nfs/dbraw/zinc/06/75/42/344067542.db2.gz NSMQBSQCTMCDSM-SSDOTTSWSA-N 2 0 195.270 -0.069 10 30 ABEERP C#C[C@@H](C[C@H]1C[N@H+](C)CCN1C)[NH2+]C 149590240 344068086 /nfs/dbraw/zinc/06/80/86/344068086.db2.gz OIYQIGRSJOOHGO-QWRGUYRKSA-N 2 0 195.310 -0.157 10 30 ABEERP C[C@@H]1C[C@@H](NC(N)=[NH+]N)CC[N@@H+]1C 158217076 344121882 /nfs/dbraw/zinc/12/18/82/344121882.db2.gz CVPTWLROLWJDFB-RQJHMYQMSA-N 2 0 185.275 -0.753 10 30 ABEERP C[C@@H]1C[C@H](NC(N)=[NH+]N)CC[N@@H+]1C 158216789 344121955 /nfs/dbraw/zinc/12/19/55/344121955.db2.gz CVPTWLROLWJDFB-RNFRBKRXSA-N 2 0 185.275 -0.753 10 30 ABEERP C[C@H]1C[C@@H](NC(N)=[NH+]N)CC[N@@H+]1C 158217224 344121989 /nfs/dbraw/zinc/12/19/89/344121989.db2.gz CVPTWLROLWJDFB-BQBZGAKWSA-N 2 0 185.275 -0.753 10 30 ABEERP C[C@H]1C[C@H](NC(N)=[NH+]N)CC[N@@H+]1C 158216935 344122001 /nfs/dbraw/zinc/12/20/01/344122001.db2.gz CVPTWLROLWJDFB-NKWVEPMBSA-N 2 0 185.275 -0.753 10 30 ABEERP N[NH+]=C(N)N[C@@H]1CC[N@@H+]2CCC[C@H]2C1 158637839 344130066 /nfs/dbraw/zinc/13/00/66/344130066.db2.gz WRRMNAGEVSQPIR-SFYZADRCSA-N 2 0 197.286 -0.609 10 30 ABEERP N[NH+]=C(N)N[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 158637687 344130087 /nfs/dbraw/zinc/13/00/87/344130087.db2.gz WRRMNAGEVSQPIR-HTQZYQBOSA-N 2 0 197.286 -0.609 10 30 ABEERP N[NH+]=C(N)N[C@H]1CC[N@@H+]2CCC[C@H]2C1 158638128 344130261 /nfs/dbraw/zinc/13/02/61/344130261.db2.gz WRRMNAGEVSQPIR-YUMQZZPRSA-N 2 0 197.286 -0.609 10 30 ABEERP N[NH+]=C(N)N[C@H]1CC[N@@H+]2CCC[C@@H]2C1 158637975 344130295 /nfs/dbraw/zinc/13/02/95/344130295.db2.gz WRRMNAGEVSQPIR-JGVFFNPUSA-N 2 0 197.286 -0.609 10 30 ABEERP N/C(N[C@@H]1CC[N@@H+]2CCC[C@H]2C1)=[NH+]\O 159035250 344137403 /nfs/dbraw/zinc/13/74/03/344137403.db2.gz KDBYJJKRNPSHBU-SFYZADRCSA-N 2 0 198.270 -0.093 10 30 ABEERP N/C(N[C@H]1CC[N@@H+]2CCC[C@H]2C1)=[NH+]\O 159035508 344137409 /nfs/dbraw/zinc/13/74/09/344137409.db2.gz KDBYJJKRNPSHBU-YUMQZZPRSA-N 2 0 198.270 -0.093 10 30 ABEERP C[C@@H]1C[C@@H](N/C(N)=[NH+]/O)CC[N@@H+]1C 159035928 344137436 /nfs/dbraw/zinc/13/74/36/344137436.db2.gz PTLBAGWUFMNYRY-RQJHMYQMSA-N 2 0 186.259 -0.237 10 30 ABEERP C[C@H]1C[C@@H](N/C(N)=[NH+]/O)CC[N@@H+]1C 159036088 344137502 /nfs/dbraw/zinc/13/75/02/344137502.db2.gz PTLBAGWUFMNYRY-BQBZGAKWSA-N 2 0 186.259 -0.237 10 30 ABEERP C[C@@H]1C[C@H](N/C(N)=[NH+]/O)CC[N@@H+]1C 159035650 344137521 /nfs/dbraw/zinc/13/75/21/344137521.db2.gz PTLBAGWUFMNYRY-RNFRBKRXSA-N 2 0 186.259 -0.237 10 30 ABEERP N/C(N[C@@H]1CC[N@@H+]2CCC[C@@H]2C1)=[NH+]\O 159035119 344137642 /nfs/dbraw/zinc/13/76/42/344137642.db2.gz KDBYJJKRNPSHBU-HTQZYQBOSA-N 2 0 198.270 -0.093 10 30 ABEERP C[C@H]1C[C@H](N/C(N)=[NH+]/O)CC[N@@H+]1C 159035840 344137655 /nfs/dbraw/zinc/13/76/55/344137655.db2.gz PTLBAGWUFMNYRY-NKWVEPMBSA-N 2 0 186.259 -0.237 10 30 ABEERP N/C(N[C@H]1CC[N@@H+]2CCC[C@@H]2C1)=[NH+]\O 159035377 344137704 /nfs/dbraw/zinc/13/77/04/344137704.db2.gz KDBYJJKRNPSHBU-JGVFFNPUSA-N 2 0 198.270 -0.093 10 30 ABEERP C=C(C)CNC(=[NH2+])NC(N)=[NH2+] 160387464 344164552 /nfs/dbraw/zinc/16/45/52/344164552.db2.gz HSGMXABRHRXALK-UHFFFAOYSA-N 2 0 155.205 -0.430 10 30 ABEERP CNC(=[NH+]N)N1CCC[N@H+](C)CC1 164632107 344248187 /nfs/dbraw/zinc/24/81/87/344248187.db2.gz QNKFJQBIJKLKMY-UHFFFAOYSA-N 2 0 185.275 -0.927 10 30 ABEERP CNC(=[NH+]N)N1CC[C@@H]([NH+](C)C)C1 164709567 344250556 /nfs/dbraw/zinc/25/05/56/344250556.db2.gz AGONTLKBPBRNMX-SSDOTTSWSA-N 2 0 185.275 -0.929 10 30 ABEERP CCNC(=[NH+]N)N1CCC[N@H+](C)CC1 164923995 344254561 /nfs/dbraw/zinc/25/45/61/344254561.db2.gz VNBRTHYFCUMQDZ-UHFFFAOYSA-N 2 0 199.302 -0.537 10 30 ABEERP C#C[C@H](C)NC(=[NH2+])NC(N)=[NH2+] 166871932 344291105 /nfs/dbraw/zinc/29/11/05/344291105.db2.gz VBQBEWDBQBKWKO-BYPYZUCNSA-N 2 0 153.189 -0.984 10 30 ABEERP C=CCOCC(CN)(C[NH3+])C[NH3+] 167441532 344305399 /nfs/dbraw/zinc/30/53/99/344305399.db2.gz FLWMKNFWRHITCO-UHFFFAOYSA-N 2 0 173.260 -0.949 10 30 ABEERP CC#CCN[C@H]1CC[NH2+]C1 167699467 344312050 /nfs/dbraw/zinc/31/20/50/344312050.db2.gz HLRKRQHXJCTZAZ-QMMMGPOBSA-N 2 0 138.214 -0.039 10 30 ABEERP CC#CCN[C@@H]1CC[NH2+]C1 167699379 344312159 /nfs/dbraw/zinc/31/21/59/344312159.db2.gz HLRKRQHXJCTZAZ-MRVPVSSYSA-N 2 0 138.214 -0.039 10 30 ABEERP CC#CCNC(=[NH2+])NC(N)=[NH2+] 167988877 344317902 /nfs/dbraw/zinc/31/79/02/344317902.db2.gz FRSMSDHUXKEQMO-UHFFFAOYSA-N 2 0 153.189 -0.983 10 30 ABEERP C=C(Cl)CNC(=[NH2+])NC(N)=[NH2+] 167989115 344317950 /nfs/dbraw/zinc/31/79/50/344317950.db2.gz CNJMFWFGXXXBKG-UHFFFAOYSA-N 2 0 175.623 -0.254 10 30 ABEERP CN(C[C@H]1CCCO1)C(=[NH2+])NC(N)=[NH2+] 215535681 344389506 /nfs/dbraw/zinc/38/95/06/344389506.db2.gz OVOSIIINWYUNLG-ZCFIWIBFSA-N 2 0 199.258 -0.695 10 30 ABEERP C[C@@H]1CCCN(C(=[NH2+])NC(N)=[NH2+])C1 215536381 344389621 /nfs/dbraw/zinc/38/96/21/344389621.db2.gz JHWFCNZVAWIHCO-ZCFIWIBFSA-N 2 0 183.259 -0.074 10 30 ABEERP CN(C(=[NH2+])NC(N)=[NH2+])C1CC1 215534844 344389644 /nfs/dbraw/zinc/38/96/44/344389644.db2.gz PJOPKOQGXMQECW-UHFFFAOYSA-N 2 0 155.205 -0.711 10 30 ABEERP C[C@@H]1CCN(C(=[NH2+])NC(N)=[NH2+])C1 215533020 344389705 /nfs/dbraw/zinc/38/97/05/344389705.db2.gz XPPWWVOCTXGTLH-RXMQYKEDSA-N 2 0 169.232 -0.464 10 30 ABEERP C[C@H]1CCCN(C(=[NH2+])NC(N)=[NH2+])C1 215536334 344389717 /nfs/dbraw/zinc/38/97/17/344389717.db2.gz JHWFCNZVAWIHCO-LURJTMIESA-N 2 0 183.259 -0.074 10 30 ABEERP CCN(C(=[NH2+])NC(N)=[NH2+])C1CC1 215533860 344389732 /nfs/dbraw/zinc/38/97/32/344389732.db2.gz YKOSGTLQIDAJRM-UHFFFAOYSA-N 2 0 169.232 -0.321 10 30 ABEERP C[C@H]1CCN(C(=[NH2+])NC(N)=[NH2+])C1 215532971 344389746 /nfs/dbraw/zinc/38/97/46/344389746.db2.gz XPPWWVOCTXGTLH-YFKPBYRVSA-N 2 0 169.232 -0.464 10 30 ABEERP CN(CC(F)(F)F)C(=[NH2+])NC(N)=[NH2+] 215538460 344390093 /nfs/dbraw/zinc/39/00/93/344390093.db2.gz ZVBCZZCZOOPELA-UHFFFAOYSA-N 2 0 197.164 -0.311 10 30 ABEERP C[C@H]1CCCN1C(=[NH2+])NC(N)=[NH2+] 215539978 344390113 /nfs/dbraw/zinc/39/01/13/344390113.db2.gz YKNBGQLNRJUFDW-YFKPBYRVSA-N 2 0 169.232 -0.321 10 30 ABEERP CC[C@@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215539597 344390168 /nfs/dbraw/zinc/39/01/68/344390168.db2.gz RCYUYBBBGYYMQY-RXMQYKEDSA-N 2 0 171.248 -0.075 10 30 ABEERP CC[C@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215539547 344390259 /nfs/dbraw/zinc/39/02/59/344390259.db2.gz RCYUYBBBGYYMQY-YFKPBYRVSA-N 2 0 171.248 -0.075 10 30 ABEERP C[C@@H]1CCCN1C(=[NH2+])NC(N)=[NH2+] 215540016 344390273 /nfs/dbraw/zinc/39/02/73/344390273.db2.gz YKNBGQLNRJUFDW-RXMQYKEDSA-N 2 0 169.232 -0.321 10 30 ABEERP CC#CCSC(=[NH2+])NC(N)=[NH2+] 215768986 344391859 /nfs/dbraw/zinc/39/18/59/344391859.db2.gz BOXZGWAJICMLBI-UHFFFAOYSA-N 2 0 170.241 -0.049 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])S[C@H]1CCOC1 215775285 344391965 /nfs/dbraw/zinc/39/19/65/344391965.db2.gz HZWBNKYTVBMKCS-BYPYZUCNSA-N 2 0 188.256 -0.283 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])S[C@@H]1CCOC1 215775244 344392045 /nfs/dbraw/zinc/39/20/45/344392045.db2.gz HZWBNKYTVBMKCS-SCSAIBSYSA-N 2 0 188.256 -0.283 10 30 ABEERP C[C@H](C#N)SC(=[NH2+])NC(N)=[NH2+] 215762533 344392050 /nfs/dbraw/zinc/39/20/50/344392050.db2.gz QZSCVZQREUUUHY-GSVOUGTGSA-N 2 0 171.229 -0.160 10 30 ABEERP N#CCSC(=[NH2+])NC(N)=[NH2+] 215771192 344392152 /nfs/dbraw/zinc/39/21/52/344392152.db2.gz HQDFCMOYOLZMNZ-UHFFFAOYSA-N 2 0 157.202 -0.549 10 30 ABEERP C[C@@H](C#N)SC(=[NH2+])NC(N)=[NH2+] 215762489 344392194 /nfs/dbraw/zinc/39/21/94/344392194.db2.gz QZSCVZQREUUUHY-VKHMYHEASA-N 2 0 171.229 -0.160 10 30 ABEERP C[C@@H]1CN(C(=[NH2+])NC(N)=[NH2+])C[C@@H]1C 215926675 344394035 /nfs/dbraw/zinc/39/40/35/344394035.db2.gz OEECWYLGLXGSCM-OLQVQODUSA-N 2 0 183.259 -0.218 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])NC[C@H]1CCCCO1 215766643 344392383 /nfs/dbraw/zinc/39/23/83/344392383.db2.gz KWZAKAZQFYMZDP-ZCFIWIBFSA-N 2 0 199.258 -0.856 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])NC[C@@H]1CCCCO1 215766600 344392402 /nfs/dbraw/zinc/39/24/02/344392402.db2.gz KWZAKAZQFYMZDP-LURJTMIESA-N 2 0 199.258 -0.856 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])NCCC(F)(F)F 215790043 344392745 /nfs/dbraw/zinc/39/27/45/344392745.db2.gz ZDFPFRIAHQNELL-UHFFFAOYSA-N 2 0 197.164 -0.473 10 30 ABEERP C[C@H]1OCC[C@H]1N(C)C(=[NH2+])NC(N)=[NH2+] 215861493 344393522 /nfs/dbraw/zinc/39/35/22/344393522.db2.gz BFYJPYJYLRFZRI-PHDIDXHHSA-N 2 0 199.258 -0.696 10 30 ABEERP C[C@H]1CCC[C@H]1NC(=[NH2+])NC(N)=[NH2+] 215880916 344393538 /nfs/dbraw/zinc/39/35/38/344393538.db2.gz YJKOECJNNXIPSX-NTSWFWBYSA-N 2 0 183.259 -0.237 10 30 ABEERP CC1(C)C[C@@H]1NC(=[NH2+])NC(N)=[NH2+] 215899236 344393574 /nfs/dbraw/zinc/39/35/74/344393574.db2.gz WKYAYAWNKPEZHX-BYPYZUCNSA-N 2 0 169.232 -0.627 10 30 ABEERP C[C@@H]1OCC[C@H]1N(C)C(=[NH2+])NC(N)=[NH2+] 215861581 344393618 /nfs/dbraw/zinc/39/36/18/344393618.db2.gz BFYJPYJYLRFZRI-NTSWFWBYSA-N 2 0 199.258 -0.696 10 30 ABEERP C[C@@H]1OCC[C@@H]1N(C)C(=[NH2+])NC(N)=[NH2+] 215861623 344393660 /nfs/dbraw/zinc/39/36/60/344393660.db2.gz BFYJPYJYLRFZRI-WDSKDSINSA-N 2 0 199.258 -0.696 10 30 ABEERP C[C@H]1CCC[C@@H]1NC(=[NH2+])NC(N)=[NH2+] 215880824 344393663 /nfs/dbraw/zinc/39/36/63/344393663.db2.gz YJKOECJNNXIPSX-WDSKDSINSA-N 2 0 183.259 -0.237 10 30 ABEERP C[C@@H]1CCC[C@H]1NC(=[NH2+])NC(N)=[NH2+] 215880866 344393699 /nfs/dbraw/zinc/39/36/99/344393699.db2.gz YJKOECJNNXIPSX-PHDIDXHHSA-N 2 0 183.259 -0.237 10 30 ABEERP C[C@@H]1CCC[C@@H]1NC(=[NH2+])NC(N)=[NH2+] 215880776 344393701 /nfs/dbraw/zinc/39/37/01/344393701.db2.gz YJKOECJNNXIPSX-RITPCOANSA-N 2 0 183.259 -0.237 10 30 ABEERP C[C@H]1OCC[C@@H]1N(C)C(=[NH2+])NC(N)=[NH2+] 215861541 344393713 /nfs/dbraw/zinc/39/37/13/344393713.db2.gz BFYJPYJYLRFZRI-RITPCOANSA-N 2 0 199.258 -0.696 10 30 ABEERP CC1(C)C[C@H]1NC(=[NH2+])NC(N)=[NH2+] 215899280 344393775 /nfs/dbraw/zinc/39/37/75/344393775.db2.gz WKYAYAWNKPEZHX-SCSAIBSYSA-N 2 0 169.232 -0.627 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])NCc1cscn1 215881116 344393778 /nfs/dbraw/zinc/39/37/78/344393778.db2.gz FNTTVRKWTCRLJH-UHFFFAOYSA-N 2 0 198.255 -0.769 10 30 ABEERP CC1(C)CCN(C(=[NH2+])NC(N)=[NH2+])C1 215882030 344393815 /nfs/dbraw/zinc/39/38/15/344393815.db2.gz CPUXCGYBIYBQIR-UHFFFAOYSA-N 2 0 183.259 -0.074 10 30 ABEERP C[C@H]1CN(C(=[NH2+])NC(N)=[NH2+])C[C@@H]1C 215926762 344393940 /nfs/dbraw/zinc/39/39/40/344393940.db2.gz OEECWYLGLXGSCM-WDSKDSINSA-N 2 0 183.259 -0.218 10 30 ABEERP C[C@H](NC(=[NH2+])NC(N)=[NH2+])C1CC1 215948638 344393943 /nfs/dbraw/zinc/39/39/43/344393943.db2.gz RHKOKHZBEUPRFU-BYPYZUCNSA-N 2 0 169.232 -0.627 10 30 ABEERP C[C@@H](NC(=[NH2+])NC(N)=[NH2+])C1CC1 215948689 344394001 /nfs/dbraw/zinc/39/40/01/344394001.db2.gz RHKOKHZBEUPRFU-SCSAIBSYSA-N 2 0 169.232 -0.627 10 30 ABEERP C[C@@H]1CN(C(=[NH2+])NC(N)=[NH2+])C[C@H]1C 215926716 344394042 /nfs/dbraw/zinc/39/40/42/344394042.db2.gz OEECWYLGLXGSCM-PHDIDXHHSA-N 2 0 183.259 -0.218 10 30 ABEERP C[C@H](NC(=[NH2+])NC(N)=[NH2+])c1ccco1 215948750 344394045 /nfs/dbraw/zinc/39/40/45/344394045.db2.gz LNIWQDVOXNMTLA-YFKPBYRVSA-N 2 0 195.226 -0.071 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])NC1CCC1 216064221 344394567 /nfs/dbraw/zinc/39/45/67/344394567.db2.gz FBVHSZWAHAPZIZ-UHFFFAOYSA-N 2 0 155.205 -0.873 10 30 ABEERP CC1(NC(=[NH2+])NC(N)=[NH2+])CCCC1 216095506 344394684 /nfs/dbraw/zinc/39/46/84/344394684.db2.gz FOBNRRVMPQVTDO-UHFFFAOYSA-N 2 0 183.259 -0.093 10 30 ABEERP C[C@@H](CC1CC1)NC(=[NH2+])NC(N)=[NH2+] 216083813 344394698 /nfs/dbraw/zinc/39/46/98/344394698.db2.gz PZCIBOUCBBHNOR-YFKPBYRVSA-N 2 0 183.259 -0.237 10 30 ABEERP C[C@H](CC1CC1)NC(=[NH2+])NC(N)=[NH2+] 216083858 344394826 /nfs/dbraw/zinc/39/48/26/344394826.db2.gz PZCIBOUCBBHNOR-RXMQYKEDSA-N 2 0 183.259 -0.237 10 30 ABEERP CNC(NCCC[NH3+])=[NH+]C 223836360 344463970 /nfs/dbraw/zinc/46/39/70/344463970.db2.gz ADWGLBVBAMKCPD-UHFFFAOYSA-N 2 0 144.222 -0.870 10 30 ABEERP CNC(=[NH2+])[C@@H]1CC[N@H+](C)C1 224842505 344473615 /nfs/dbraw/zinc/47/36/15/344473615.db2.gz DTEQVDJFFUWCMS-ZCFIWIBFSA-N 2 0 141.218 -0.075 10 30 ABEERP CNC(=[NH2+])[C@H]1CC[N@H+](C)C1 224842564 344473671 /nfs/dbraw/zinc/47/36/71/344473671.db2.gz DTEQVDJFFUWCMS-LURJTMIESA-N 2 0 141.218 -0.075 10 30 ABEERP C[N@@H+]1CCC[C@@H]1CN/C(N)=[NH+]/O 225927726 344489359 /nfs/dbraw/zinc/48/93/59/344489359.db2.gz MMPGHGMRLGFOEB-ZCFIWIBFSA-N 2 0 172.232 -0.626 10 30 ABEERP C[N@@H+]1CCC[C@H]1CN/C(N)=[NH+]/O 225927740 344489735 /nfs/dbraw/zinc/48/97/35/344489735.db2.gz MMPGHGMRLGFOEB-LURJTMIESA-N 2 0 172.232 -0.626 10 30 ABEERP CNC(NC[C@H]1CCC[N@@H+]1C)=[NH+]N 226081433 344491700 /nfs/dbraw/zinc/49/17/00/344491700.db2.gz BLKPTBHKBHKNTP-SSDOTTSWSA-N 2 0 185.275 -0.881 10 30 ABEERP CNC(NC[C@@H]1CCC[N@@H+]1C)=[NH+]N 226081420 344492092 /nfs/dbraw/zinc/49/20/92/344492092.db2.gz BLKPTBHKBHKNTP-ZETCQYMHSA-N 2 0 185.275 -0.881 10 30 ABEERP C=CCN1CCN(C)C[C@@H]1C[NH3+] 226627980 344509090 /nfs/dbraw/zinc/50/90/90/344509090.db2.gz NQQFWDJUHNESFS-VIFPVBQESA-N 2 0 169.272 -0.253 10 30 ABEERP C#CCN[C@]1(C[NH3+])CC[N@@H+]2CCC[C@H]21 228011924 344555080 /nfs/dbraw/zinc/55/50/80/344555080.db2.gz AMOZIJRPASCRRR-QWRGUYRKSA-N 2 0 193.294 -0.225 10 30 ABEERP C#CCN[C@@]1(C[NH3+])CC[N@@H+]2CCC[C@H]21 228011915 344555561 /nfs/dbraw/zinc/55/55/61/344555561.db2.gz AMOZIJRPASCRRR-WDEREUQCSA-N 2 0 193.294 -0.225 10 30 ABEERP C#C[C@H]([NH3+])C[C@H]1C[N@@H+](C)CCN1C 228100273 344557839 /nfs/dbraw/zinc/55/78/39/344557839.db2.gz HRMSGKPBEAIWFV-UWVGGRQHSA-N 2 0 181.283 -0.417 10 30 ABEERP C#CC[C@H]([NH3+])C[C@H]1C[N@@H+](C)CCN1C 228097688 344557911 /nfs/dbraw/zinc/55/79/11/344557911.db2.gz NGEXJGVMCXTWFP-QWRGUYRKSA-N 2 0 195.310 -0.027 10 30 ABEERP 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229563303 344604350 /nfs/dbraw/zinc/60/43/50/344604350.db2.gz GEZICYIBUMAYTP-ZJUUUORDSA-N 2 0 181.283 -0.417 10 30 ABEERP C#C[C@H](C)N1CCN(C)C[C@@H]1C[NH3+] 229563298 344604415 /nfs/dbraw/zinc/60/44/15/344604415.db2.gz GEZICYIBUMAYTP-UWVGGRQHSA-N 2 0 181.283 -0.417 10 30 ABEERP C[C@@H]1C[N@H+](C)CC[C@@H]1NC(N)=[NH+]N 229630964 344608003 /nfs/dbraw/zinc/60/80/03/344608003.db2.gz HEDYSZNUTINASB-RQJHMYQMSA-N 2 0 185.275 -0.895 10 30 ABEERP C[C@H]1C[N@H+](C)CC[C@@H]1NC(N)=[NH+]N 229630980 344608297 /nfs/dbraw/zinc/60/82/97/344608297.db2.gz HEDYSZNUTINASB-BQBZGAKWSA-N 2 0 185.275 -0.895 10 30 ABEERP C[C@@H]1C[N@H+](C)CC[C@@H]1N/C(N)=[NH+]\O 229669005 344610553 /nfs/dbraw/zinc/61/05/53/344610553.db2.gz SOVBREBYJOKQAQ-RQJHMYQMSA-N 2 0 186.259 -0.380 10 30 ABEERP C=C(C[NH3+])C[N@@H+]1CC[C@@H](O)C1 231614856 344654849 /nfs/dbraw/zinc/65/48/49/344654849.db2.gz VGZUEDOLNQSZEW-MRVPVSSYSA-N 2 0 156.229 -0.432 10 30 ABEERP C=C(C[NH3+])C[N@@H+]1CC[C@H](O)C1 231614863 344655203 /nfs/dbraw/zinc/65/52/03/344655203.db2.gz VGZUEDOLNQSZEW-QMMMGPOBSA-N 2 0 156.229 -0.432 10 30 ABEERP C#CC[C@@H](C)NC(=[NH2+])NC(N)=[NH2+] 231991931 344668677 /nfs/dbraw/zinc/66/86/77/344668677.db2.gz AZRQVGCMGKSKMA-RXMQYKEDSA-N 2 0 167.216 -0.594 10 30 ABEERP C[C@@H]1C[N@H+](C)CCCN1/C(N)=[NH+]/O 235323617 344743425 /nfs/dbraw/zinc/74/34/25/344743425.db2.gz QXXMGIRPKHADJO-SSDOTTSWSA-N 2 0 186.259 -0.284 10 30 ABEERP C[C@H]1C[N@H+](C)CCN1/C(N)=[NH+]/O 235572833 344756465 /nfs/dbraw/zinc/75/64/65/344756465.db2.gz VQYGWLOXXSQGMX-LURJTMIESA-N 2 0 172.232 -0.674 10 30 ABEERP C[C@H]1C[N@H+](C)CCCN1C(N)=[NH+]N 235607359 344759118 /nfs/dbraw/zinc/75/91/18/344759118.db2.gz QKJNYFLJPSALNX-ZETCQYMHSA-N 2 0 185.275 -0.799 10 30 ABEERP C[C@H]1C[N@H+](C)CCCN1/C(N)=[NH+]/O 235607387 344759351 /nfs/dbraw/zinc/75/93/51/344759351.db2.gz QXXMGIRPKHADJO-ZETCQYMHSA-N 2 0 186.259 -0.284 10 30 ABEERP CC[C@@H](C#N)N1CCN(C)C[C@H]1C[NH3+] 251194754 344849212 /nfs/dbraw/zinc/84/92/12/344849212.db2.gz DLHJCFUUYAJGIJ-VHSXEESVSA-N 2 0 196.298 -0.137 10 30 ABEERP NC(N[C@@H]1CC[N@@H+]2CCCC[C@H]12)=[NH+]O 252435624 344895927 /nfs/dbraw/zinc/89/59/27/344895927.db2.gz YCOKELGXGALGEZ-HTQZYQBOSA-N 2 0 198.270 -0.093 10 30 ABEERP NC(N[C@H]1CC[N@@H+]2CCCC[C@H]12)=[NH+]O 252435625 344896035 /nfs/dbraw/zinc/89/60/35/344896035.db2.gz YCOKELGXGALGEZ-JGVFFNPUSA-N 2 0 198.270 -0.093 10 30 ABEERP NC(=[NH2+])N=NC1C[NH+]2CCC1CC2 252453545 344898137 /nfs/dbraw/zinc/89/81/37/344898137.db2.gz NJVMEJLCJVUVGL-UHFFFAOYSA-N 2 0 181.243 -0.449 10 30 ABEERP NC(=[NH2+])N=NC1CC[N@@H+](C2CC2)C1 252664664 344907159 /nfs/dbraw/zinc/90/71/59/344907159.db2.gz HKYWEFACXGVQQU-UHFFFAOYSA-N 2 0 181.243 -0.306 10 30 ABEERP CC(C)[N@@H+]1CCC(N=NC(N)=[NH2+])C1 252667843 344907878 /nfs/dbraw/zinc/90/78/78/344907878.db2.gz PBBHSFMLGZGRSZ-UHFFFAOYSA-N 2 0 183.259 -0.060 10 30 ABEERP C=C[C@H](C)NC(=[NH2+])NC(N)=[NH2+] 252933535 344919883 /nfs/dbraw/zinc/91/98/83/344919883.db2.gz CZMUHNAHXPPPRY-BYPYZUCNSA-N 2 0 155.205 -0.432 10 30 ABEERP C[C@H]1C[N@H+](C)CC[C@H]1NC(N)=[NH+]N 253258763 344932054 /nfs/dbraw/zinc/93/20/54/344932054.db2.gz HEDYSZNUTINASB-NKWVEPMBSA-N 2 0 185.275 -0.895 10 30 ABEERP C[C@@H]1C[N@H+](C)CC[C@H]1NC(N)=[NH+]N 253258764 344932229 /nfs/dbraw/zinc/93/22/29/344932229.db2.gz HEDYSZNUTINASB-RNFRBKRXSA-N 2 0 185.275 -0.895 10 30 ABEERP C[C@@H]1C[N@H+](C)CC[C@H]1NC(N)=[NH+]O 253628944 344935528 /nfs/dbraw/zinc/93/55/28/344935528.db2.gz SOVBREBYJOKQAQ-RNFRBKRXSA-N 2 0 186.259 -0.380 10 30 ABEERP C[C@H]1C[N@H+](C)CC[C@H]1NC(N)=[NH+]O 253628943 344935676 /nfs/dbraw/zinc/93/56/76/344935676.db2.gz SOVBREBYJOKQAQ-NKWVEPMBSA-N 2 0 186.259 -0.380 10 30 ABEERP C#C[C@H](CC)NC(=[NH2+])NC(N)=[NH2+] 300399025 344982367 /nfs/dbraw/zinc/98/23/67/344982367.db2.gz OJLGLCZWVQRZLG-RXMQYKEDSA-N 2 0 167.216 -0.594 10 30 ABEERP C#C[C@H](NC(=[NH2+])NC(N)=[NH2+])C(C)C 300860728 345006455 /nfs/dbraw/zinc/00/64/55/345006455.db2.gz GJIFMSUYQGTTGU-LURJTMIESA-N 2 0 181.243 -0.348 10 30 ABEERP C#C[C@@H](NC(=[NH2+])NC(N)=[NH2+])C(C)C 300860730 345006524 /nfs/dbraw/zinc/00/65/24/345006524.db2.gz GJIFMSUYQGTTGU-ZCFIWIBFSA-N 2 0 181.243 -0.348 10 30 ABEERP C[N@@H+]1C[C@@H]2C[C@H](C1)C2N=NC(N)=[NH2+] 306394398 345257041 /nfs/dbraw/zinc/25/70/41/345257041.db2.gz DLBLNOVYCLQKPE-OLQVQODUSA-N 2 0 181.243 -0.593 10 30 ABEERP CC[N@@H+]1CCCN(/C(N)=[NH+]/O)CC1 306409494 345269326 /nfs/dbraw/zinc/26/93/26/345269326.db2.gz MLRAISXKOVUKHC-UHFFFAOYSA-N 2 0 186.259 -0.282 10 30 ABEERP CNC(=[NH+]N)N(C)[C@H]1CC[N@H+](C)C1 306490350 345362530 /nfs/dbraw/zinc/36/25/30/345362530.db2.gz NBGDFDGAMYXXGY-ZETCQYMHSA-N 2 0 185.275 -0.929 10 30 ABEERP CNC(=[NH+]N)N(C)[C@@H]1CC[N@H+](C)C1 306490349 345362644 /nfs/dbraw/zinc/36/26/44/345362644.db2.gz NBGDFDGAMYXXGY-SSDOTTSWSA-N 2 0 185.275 -0.929 10 30 ABEERP N#Cc1cc(NC(C[NH3+])C[NH3+])ccn1 306557777 345433439 /nfs/dbraw/zinc/43/34/39/345433439.db2.gz JHUVNTCIHLHMBZ-UHFFFAOYSA-N 2 0 191.238 -0.349 10 30 ABEERP N#Cc1cccnc1NC(C[NH3+])C[NH3+] 306562135 345438061 /nfs/dbraw/zinc/43/80/61/345438061.db2.gz NUOWXPWZBMQCTM-UHFFFAOYSA-N 2 0 191.238 -0.349 10 30 ABEERP C[C@H](NC(N)=[NH+]N)C1CC[NH+](C)CC1 306563159 345438844 /nfs/dbraw/zinc/43/88/44/345438844.db2.gz CYVYJRCWIXVRNE-ZETCQYMHSA-N 2 0 199.302 -0.505 10 30 ABEERP C[C@@H](NC(N)=[NH+]N)C1CC[NH+](C)CC1 306563157 345438944 /nfs/dbraw/zinc/43/89/44/345438944.db2.gz CYVYJRCWIXVRNE-SSDOTTSWSA-N 2 0 199.302 -0.505 10 30 ABEERP N#Cc1cncnc1NC(C[NH3+])C[NH3+] 306569277 345446150 /nfs/dbraw/zinc/44/61/50/345446150.db2.gz WFTFFOUWQLSWRD-UHFFFAOYSA-N 2 0 192.226 -0.954 10 30 ABEERP CN/C(=[NH+]/C)N1CC[C@H]([NH+](C)C)C1 306589183 345466177 /nfs/dbraw/zinc/46/61/77/345466177.db2.gz WUBDBLOSWCWMLE-QMMMGPOBSA-N 2 0 184.287 -0.173 10 30 ABEERP CN/C(=[NH+]/C)N1CC[C@@H]([NH+](C)C)C1 306589182 345466236 /nfs/dbraw/zinc/46/62/36/345466236.db2.gz WUBDBLOSWCWMLE-MRVPVSSYSA-N 2 0 184.287 -0.173 10 30 ABEERP C#C[C@H](C)[NH+]1CCC(O)(C[NH3+])CC1 306654963 345520877 /nfs/dbraw/zinc/52/08/77/345520877.db2.gz KGOQIMUNBSSTOQ-VIFPVBQESA-N 2 0 182.267 -0.206 10 30 ABEERP C#C[C@@H](C)[NH+]1CCC(O)(C[NH3+])CC1 306654962 345521113 /nfs/dbraw/zinc/52/11/13/345521113.db2.gz KGOQIMUNBSSTOQ-SECBINFHSA-N 2 0 182.267 -0.206 10 30 ABEERP CN(/C(N)=[NH+]/O)[C@@H]1C[NH+]2CCC1CC2 306678495 345540497 /nfs/dbraw/zinc/54/04/97/345540497.db2.gz BFUNFQOVMDVVFN-MRVPVSSYSA-N 2 0 198.270 -0.284 10 30 ABEERP CN(/C(N)=[NH+]/O)[C@H]1C[NH+]2CCC1CC2 306678496 345540580 /nfs/dbraw/zinc/54/05/80/345540580.db2.gz BFUNFQOVMDVVFN-QMMMGPOBSA-N 2 0 198.270 -0.284 10 30 ABEERP Cn1cncc1CN/C(N)=N/O 306711067 345564094 /nfs/dbraw/zinc/56/40/94/345564094.db2.gz XDZGYRIWLIOJGU-UHFFFAOYSA-N 2 0 169.188 -0.786 10 30 ABEERP CNC(NCC1C[NH+](C)C1)=[NH+]C 306743380 345587603 /nfs/dbraw/zinc/58/76/03/345587603.db2.gz XCKYDJXESLKOMO-UHFFFAOYSA-N 2 0 170.260 -0.657 10 30 ABEERP CC[NH+]1CCC(N/C(N)=[NH+]/O)CC1 306775884 345607201 /nfs/dbraw/zinc/60/72/01/345607201.db2.gz XMYLDZNLCHRYOC-UHFFFAOYSA-N 2 0 186.259 -0.236 10 30 ABEERP CC[N@@H+]1CC[C@H](NC(NC)=[NH+]N)C1 306776307 345607206 /nfs/dbraw/zinc/60/72/06/345607206.db2.gz YMWWSOAIUFRMMG-ZETCQYMHSA-N 2 0 185.275 -0.881 10 30 ABEERP CC[N@@H+]1CC[C@@H](NC(NC)=[NH+]N)C1 306776306 345607429 /nfs/dbraw/zinc/60/74/29/345607429.db2.gz YMWWSOAIUFRMMG-SSDOTTSWSA-N 2 0 185.275 -0.881 10 30 ABEERP CC#CC[NH+]1CCC(O)(C[NH3+])CC1 306798388 345622104 /nfs/dbraw/zinc/62/21/04/345622104.db2.gz CFDYQDFQXVAMDK-UHFFFAOYSA-N 2 0 182.267 -0.205 10 30 ABEERP CN/C(=[NH+]/C)N1CCN(C)[C@H](C)C1 306813564 345631105 /nfs/dbraw/zinc/63/11/05/345631105.db2.gz ANVRQGRPJGGWLX-MRVPVSSYSA-N 2 0 184.287 -0.173 10 30 ABEERP C[C@H]1C[C@@H](CNC(N)=[NH+]N)C[N@@H+]1C 306812929 345631132 /nfs/dbraw/zinc/63/11/32/345631132.db2.gz BGXVNWMJFVYADU-BQBZGAKWSA-N 2 0 185.275 -0.895 10 30 ABEERP C[C@H]1C[C@H](CNC(N)=[NH+]N)C[N@@H+]1C 306812930 345631202 /nfs/dbraw/zinc/63/12/02/345631202.db2.gz BGXVNWMJFVYADU-NKWVEPMBSA-N 2 0 185.275 -0.895 10 30 ABEERP C[C@@H]1C[C@H](CNC(N)=[NH+]N)C[N@@H+]1C 306812931 345631452 /nfs/dbraw/zinc/63/14/52/345631452.db2.gz BGXVNWMJFVYADU-RNFRBKRXSA-N 2 0 185.275 -0.895 10 30 ABEERP C[C@@H]1C[C@@H](CNC(N)=[NH+]N)C[N@@H+]1C 306812933 345631480 /nfs/dbraw/zinc/63/14/80/345631480.db2.gz BGXVNWMJFVYADU-RQJHMYQMSA-N 2 0 185.275 -0.895 10 30 ABEERP C[NH+]1CC2(CCN(/C(N)=[NH+]/O)C2)C1 306832641 345645147 /nfs/dbraw/zinc/64/51/47/345645147.db2.gz MPDIAVOZJIEBFI-UHFFFAOYSA-N 2 0 184.243 -0.672 10 30 ABEERP C[C@@H]1[C@@H]([NH+](C)C)CCN1C(N)=[NH+]N 306833184 345645752 /nfs/dbraw/zinc/64/57/52/345645752.db2.gz PLDXTGSDVFSGMF-RQJHMYQMSA-N 2 0 185.275 -0.801 10 30 ABEERP CNC(N[C@@H]1CCCN(C)C1)=[NH+]C 306875597 345672951 /nfs/dbraw/zinc/67/29/51/345672951.db2.gz BWQYBQKJPCGJGT-MRVPVSSYSA-N 2 0 184.287 -0.125 10 30 ABEERP CNC(N[C@H]1CCCN(C)C1)=[NH+]C 306875607 345673218 /nfs/dbraw/zinc/67/32/18/345673218.db2.gz BWQYBQKJPCGJGT-QMMMGPOBSA-N 2 0 184.287 -0.125 10 30 ABEERP N#C[C@]1(N2CC[NH2+]CC2)CC[NH2+]C1 306896706 345689858 /nfs/dbraw/zinc/68/98/58/345689858.db2.gz QMEJVDMCEFDYQL-SECBINFHSA-N 2 0 180.255 -0.853 10 30 ABEERP N#C[C@@]1(N2CC[NH2+]CC2)CC[NH2+]C1 306896707 345689911 /nfs/dbraw/zinc/68/99/11/345689911.db2.gz QMEJVDMCEFDYQL-VIFPVBQESA-N 2 0 180.255 -0.853 10 30 ABEERP CC[NH+]1CCC(NC(NC)=[NH+]N)CC1 307015261 345753935 /nfs/dbraw/zinc/75/39/35/345753935.db2.gz NPGORAQIQBXSJF-UHFFFAOYSA-N 2 0 199.302 -0.491 10 30 ABEERP C#CC[NH2+]CC1CN(C)C1 307057076 345783191 /nfs/dbraw/zinc/78/31/91/345783191.db2.gz XAHVOPPSYMCVCH-UHFFFAOYSA-N 2 0 138.214 -0.229 10 30 ABEERP CC(=[NH2+])NC[C@@]1(O)CC[N@@H+](C)C1 307068460 345791069 /nfs/dbraw/zinc/79/10/69/345791069.db2.gz WFHVQJUEZUHCGH-QMMMGPOBSA-N 2 0 171.244 -0.570 10 30 ABEERP CC(=[NH2+])NC[C@]1(O)CC[N@@H+](C)C1 307068458 345791164 /nfs/dbraw/zinc/79/11/64/345791164.db2.gz WFHVQJUEZUHCGH-MRVPVSSYSA-N 2 0 171.244 -0.570 10 30 ABEERP C[C@@H]1[C@H]([NH+](C)C)CCN1/C(N)=[NH+]/O 307122660 345822311 /nfs/dbraw/zinc/82/23/11/345822311.db2.gz MELFWMKISRIOTO-RNFRBKRXSA-N 2 0 186.259 -0.285 10 30 ABEERP C[C@H]1[C@@H]([NH+](C)C)CCN1/C(N)=[NH+]/O 307122658 345822103 /nfs/dbraw/zinc/82/21/03/345822103.db2.gz MELFWMKISRIOTO-BQBZGAKWSA-N 2 0 186.259 -0.285 10 30 ABEERP C[C@H]1[C@H]([NH+](C)C)CCN1/C(N)=[NH+]/O 307122659 345822169 /nfs/dbraw/zinc/82/21/69/345822169.db2.gz MELFWMKISRIOTO-NKWVEPMBSA-N 2 0 186.259 -0.285 10 30 ABEERP C[C@@H]1[C@@H]([NH+](C)C)CCN1/C(N)=[NH+]/O 307122661 345822228 /nfs/dbraw/zinc/82/22/28/345822228.db2.gz MELFWMKISRIOTO-RQJHMYQMSA-N 2 0 186.259 -0.285 10 30 ABEERP CN(/C(N)=[NH+]/O)[C@@H]1CC[N@H+](C)C1 307193789 345879763 /nfs/dbraw/zinc/87/97/63/345879763.db2.gz OHSXBGKYWOIUCF-ZCFIWIBFSA-N 2 0 172.232 -0.674 10 30 ABEERP CN(/C(N)=[NH+]/O)[C@H]1CC[N@H+](C)C1 307193788 345880223 /nfs/dbraw/zinc/88/02/23/345880223.db2.gz OHSXBGKYWOIUCF-LURJTMIESA-N 2 0 172.232 -0.674 10 30 ABEERP C[N@H+]1CC=C(CNC(N)=[NH+]N)CC1 307220360 345900221 /nfs/dbraw/zinc/90/02/21/345900221.db2.gz HSPRJDKBZQEGAO-UHFFFAOYSA-N 2 0 183.259 -0.974 10 30 ABEERP C#C[C@](C)(CC)NC(=[NH2+])NC(N)=[NH2+] 307232221 345908976 /nfs/dbraw/zinc/90/89/76/345908976.db2.gz LJFWGZADFYTCMS-MRVPVSSYSA-N 2 0 181.243 -0.204 10 30 ABEERP CN/C(=[NH+]\C)N(C)[C@H]1CC[N@H+](C)C1 307291976 345951358 /nfs/dbraw/zinc/95/13/58/345951358.db2.gz COYMSZSLDIFSNR-QMMMGPOBSA-N 2 0 184.287 -0.173 10 30 ABEERP CN/C(=[NH+]\C)N(C)[C@@H]1CC[N@H+](C)C1 307291974 345951386 /nfs/dbraw/zinc/95/13/86/345951386.db2.gz COYMSZSLDIFSNR-MRVPVSSYSA-N 2 0 184.287 -0.173 10 30 ABEERP CN/C(=[NH+]/C)N1CCC[N@H+](C)CC1 307293484 345951944 /nfs/dbraw/zinc/95/19/44/345951944.db2.gz MADJWCDMXYBUNG-UHFFFAOYSA-N 2 0 184.287 -0.171 10 30 ABEERP CNC(NC1CC[NH+](C)CC1)=[NH+]C 307312361 345963582 /nfs/dbraw/zinc/96/35/82/345963582.db2.gz RTDBZYKIRJKUNW-UHFFFAOYSA-N 2 0 184.287 -0.125 10 30 ABEERP CC(C)[N@@H+]1CC[C@H](NC(N)=[NH+]N)C1 307316662 345966669 /nfs/dbraw/zinc/96/66/69/345966669.db2.gz NUMSUGKRNZWFLV-ZETCQYMHSA-N 2 0 185.275 -0.753 10 30 ABEERP CC(C)[N@@H+]1CC[C@@H](NC(N)=[NH+]N)C1 307316661 345966698 /nfs/dbraw/zinc/96/66/98/345966698.db2.gz NUMSUGKRNZWFLV-SSDOTTSWSA-N 2 0 185.275 -0.753 10 30 ABEERP N[NH+]=C(N)CC[NH+]1CCCC1 307395254 346014548 /nfs/dbraw/zinc/01/45/48/346014548.db2.gz GUULZTGVIJNZIC-UHFFFAOYSA-N 2 0 156.233 -0.297 10 30 ABEERP C#C[C@@H](N)[C@H]1C[N@H+]2CCCN1CC2 307402537 346020107 /nfs/dbraw/zinc/02/01/07/346020107.db2.gz BBYLWBMMKMPSBW-NXEZZACHSA-N 2 0 179.267 -0.663 10 30 ABEERP C#C[C@H](N)[C@@H]1C[N@H+]2CCCN1CC2 307402544 346020124 /nfs/dbraw/zinc/02/01/24/346020124.db2.gz BBYLWBMMKMPSBW-UWVGGRQHSA-N 2 0 179.267 -0.663 10 30 ABEERP C#C[C@H](N)[C@H]1C[N@H+]2CCCN1CC2 307402549 346020185 /nfs/dbraw/zinc/02/01/85/346020185.db2.gz BBYLWBMMKMPSBW-VHSXEESVSA-N 2 0 179.267 -0.663 10 30 ABEERP CNC(NC[C@@H]1CCC[N@@H+]1C)=[NH+]C 307471883 346060415 /nfs/dbraw/zinc/06/04/15/346060415.db2.gz PZLFLNXYXLZYCV-QMMMGPOBSA-N 2 0 184.287 -0.125 10 30 ABEERP C[NH+](C)[C@H]1[C@@H]2CN(/C(N)=[NH+]/O)C[C@@H]21 307478644 346065133 /nfs/dbraw/zinc/06/51/33/346065133.db2.gz FEGMIMYNXPUUGZ-ZMONIFLSSA-N 2 0 184.243 -0.818 10 30 ABEERP C[C@H]1C[C@H](CN/C(N)=[NH+]/O)C[N@@H+]1C 307574570 346122524 /nfs/dbraw/zinc/12/25/24/346122524.db2.gz HXUOZFYRAKMLPE-NKWVEPMBSA-N 2 0 186.259 -0.380 10 30 ABEERP C[C@@H]1C[C@H](CN/C(N)=[NH+]/O)C[N@@H+]1C 307574571 346122582 /nfs/dbraw/zinc/12/25/82/346122582.db2.gz HXUOZFYRAKMLPE-RNFRBKRXSA-N 2 0 186.259 -0.380 10 30 ABEERP C[C@@H]1C[C@@H](CN/C(N)=[NH+]/O)C[N@@H+]1C 307574573 346122625 /nfs/dbraw/zinc/12/26/25/346122625.db2.gz HXUOZFYRAKMLPE-RQJHMYQMSA-N 2 0 186.259 -0.380 10 30 ABEERP C[C@H]1C[C@@H](CN/C(N)=[NH+]/O)C[N@@H+]1C 307574569 346122690 /nfs/dbraw/zinc/12/26/90/346122690.db2.gz HXUOZFYRAKMLPE-BQBZGAKWSA-N 2 0 186.259 -0.380 10 30 ABEERP CC[N@@H+]1CCCN(C(N)=[NH+]N)CC1 307585997 346129782 /nfs/dbraw/zinc/12/97/82/346129782.db2.gz OEDWDPXOQMYRBP-UHFFFAOYSA-N 2 0 185.275 -0.798 10 30 ABEERP CC[N@@H+]1CC[C@@H](NC(NC)=[NH+]C)C1 307588598 346131367 /nfs/dbraw/zinc/13/13/67/346131367.db2.gz XUCQKVNHHXKJJW-MRVPVSSYSA-N 2 0 184.287 -0.125 10 30 ABEERP CC[N@@H+]1CC[C@H](NC(NC)=[NH+]C)C1 307588599 346131391 /nfs/dbraw/zinc/13/13/91/346131391.db2.gz XUCQKVNHHXKJJW-QMMMGPOBSA-N 2 0 184.287 -0.125 10 30 ABEERP C#CCN1CC2=C(C[NH2+]C2)C1 307724879 346204664 /nfs/dbraw/zinc/20/46/64/346204664.db2.gz ZVCWSRHZLOELRH-UHFFFAOYSA-N 2 0 148.209 -0.165 10 30 ABEERP CC[N@@H+]1CC[C@@H](N/C(N)=[NH+]/O)C1 307730956 346208097 /nfs/dbraw/zinc/20/80/97/346208097.db2.gz IXGCJMQGYNCILN-ZCFIWIBFSA-N 2 0 172.232 -0.626 10 30 ABEERP CC[N@@H+]1CC[C@H](N/C(N)=[NH+]/O)C1 307730955 346208166 /nfs/dbraw/zinc/20/81/66/346208166.db2.gz IXGCJMQGYNCILN-LURJTMIESA-N 2 0 172.232 -0.626 10 30 ABEERP C[C@@H]1C[N@H+](C)CCC1N=NC(N)=[NH2+] 308254251 346277396 /nfs/dbraw/zinc/27/73/96/346277396.db2.gz JLXPUCFAHUYLAW-ZCFIWIBFSA-N 2 0 183.259 -0.203 10 30 ABEERP C[C@H]1C[N@H+](C)CCC1N=NC(N)=[NH2+] 308254250 346277468 /nfs/dbraw/zinc/27/74/68/346277468.db2.gz JLXPUCFAHUYLAW-LURJTMIESA-N 2 0 183.259 -0.203 10 30 ABEERP CC[N@H+]1CC(N=NC(N)=[NH2+])[C@H](C)C1 308392549 346296518 /nfs/dbraw/zinc/29/65/18/346296518.db2.gz BTMCOHRJTVJMFM-ZCFIWIBFSA-N 2 0 183.259 -0.203 10 30 ABEERP CC[N@H+]1CC(N=NC(N)=[NH2+])[C@@H](C)C1 308392545 346296594 /nfs/dbraw/zinc/29/65/94/346296594.db2.gz BTMCOHRJTVJMFM-LURJTMIESA-N 2 0 183.259 -0.203 10 30 ABEERP C[NH+]1CCC(C#N)(N2CC([NH3+])C2)CC1 409440473 346704992 /nfs/dbraw/zinc/70/49/92/346704992.db2.gz LGJVMRBUHVFWDM-UHFFFAOYSA-N 2 0 194.282 -0.383 10 30 ABEERP C#CCn1nc2c(c1C[NH3+])C[NH2+]CC2 409441453 346706211 /nfs/dbraw/zinc/70/62/11/346706211.db2.gz XZBXREIBGSYJOE-UHFFFAOYSA-N 2 0 190.250 -0.379 10 30 ABEERP C#CCC(F)(C[NH3+])C[NH3+] 585142252 346753659 /nfs/dbraw/zinc/75/36/59/346753659.db2.gz RXBFHNVJNVQOTE-UHFFFAOYSA-N 2 0 130.166 -0.365 10 30 ABEERP [NH3+]CC#Cc1cnc(C[NH3+])nc1 585144764 346758863 /nfs/dbraw/zinc/75/88/63/346758863.db2.gz CQXVSCRJYFVIPH-UHFFFAOYSA-N 2 0 162.196 -0.755 10 30 ABEERP [NH3+]CC#Cc1cc(C[NH3+])ccn1 585144938 346759412 /nfs/dbraw/zinc/75/94/12/346759412.db2.gz OCEBAPIAZJXIQN-UHFFFAOYSA-N 2 0 161.208 -0.150 10 30 ABEERP C#C[C@@H](O)CN1CCC([NH3+])CC1 575457556 352232540 /nfs/dbraw/zinc/23/25/40/352232540.db2.gz JVLCJXVVNLNLJV-SECBINFHSA-N 2 0 168.240 -0.596 10 30 ABEERP C#C[C@H](O)CN1CCC([NH3+])CC1 575457557 352232899 /nfs/dbraw/zinc/23/28/99/352232899.db2.gz JVLCJXVVNLNLJV-VIFPVBQESA-N 2 0 168.240 -0.596 10 30 ABEERP N#C[C@@H]1CCN(C(=[NH2+])NC(N)=[NH2+])C1 575478339 352294587 /nfs/dbraw/zinc/29/45/87/352294587.db2.gz BKZJIEUZCQLGLP-YFKPBYRVSA-N 2 0 180.215 -0.750 10 30 ABEERP N#C[C@H]1CCN(C(=[NH2+])NC(N)=[NH2+])C1 575478338 352294590 /nfs/dbraw/zinc/29/45/90/352294590.db2.gz BKZJIEUZCQLGLP-RXMQYKEDSA-N 2 0 180.215 -0.750 10 30 ABEERP C#C[C@@H](N)[C@H]1CC[N@@H+](C)C1 575523806 352527432 /nfs/dbraw/zinc/52/74/32/352527432.db2.gz OTXKTGCSKDEYCS-JGVFFNPUSA-N 2 0 138.214 -0.101 10 30 ABEERP C#C[C@H](N)[C@@H]1CC[N@@H+](C)C1 575523807 352527611 /nfs/dbraw/zinc/52/76/11/352527611.db2.gz OTXKTGCSKDEYCS-SFYZADRCSA-N 2 0 138.214 -0.101 10 30 ABEERP C#C[C@@H](N)[C@@H]1CC[N@@H+](C)C1 575523805 352527626 /nfs/dbraw/zinc/52/76/26/352527626.db2.gz OTXKTGCSKDEYCS-HTQZYQBOSA-N 2 0 138.214 -0.101 10 30 ABEERP C#C[C@H](N)[C@H]1CC[N@@H+](C)C1 575523808 352527802 /nfs/dbraw/zinc/52/78/02/352527802.db2.gz OTXKTGCSKDEYCS-YUMQZZPRSA-N 2 0 138.214 -0.101 10 30 ABEERP C[N@@H+]1CC(N=NC(N)=[NH2+])CC1(C)C 575528140 352546345 /nfs/dbraw/zinc/54/63/45/352546345.db2.gz GUQZJFWIHIFSHF-UHFFFAOYSA-N 2 0 183.259 -0.060 10 30 ABEERP C#C[C@]1(O)CCN(CC2C[NH2+]C2)C1 575544023 352616516 /nfs/dbraw/zinc/61/65/16/352616516.db2.gz SNPQLOJPSLTDNE-JTQLQIEISA-N 2 0 180.251 -0.724 10 30 ABEERP C#C[C@@]1(O)CCN(CC2C[NH2+]C2)C1 575544024 352616912 /nfs/dbraw/zinc/61/69/12/352616912.db2.gz SNPQLOJPSLTDNE-SNVBAGLBSA-N 2 0 180.251 -0.724 10 30 ABEERP C#C[C@@H](C)NCC1C[NH2+]C1 575557572 352664379 /nfs/dbraw/zinc/66/43/79/352664379.db2.gz HSDNQFRISPHZJT-SSDOTTSWSA-N 2 0 138.214 -0.183 10 30 ABEERP C#C[C@H](C)NCC1C[NH2+]C1 575557576 352664491 /nfs/dbraw/zinc/66/44/91/352664491.db2.gz HSDNQFRISPHZJT-ZETCQYMHSA-N 2 0 138.214 -0.183 10 30 ABEERP [NH3+]CC#Cc1cncc(C[NH3+])c1 585145229 352911513 /nfs/dbraw/zinc/91/15/13/352911513.db2.gz IQOUESODGKBXCD-UHFFFAOYSA-N 2 0 161.208 -0.150 10 30 ABEERP [NH3+]CC#Cc1cccc(C[NH3+])n1 585145078 371847688 /nfs/dbraw/zinc/84/76/88/371847688.db2.gz WPYAVIMRECRORE-UHFFFAOYSA-N 2 0 161.208 -0.150 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])N[C@H]1CC=CCC1 215979020 375416812 /nfs/dbraw/zinc/41/68/12/375416812.db2.gz WPSOBGWEICMCRU-LURJTMIESA-N 2 0 181.243 -0.317 10 30 ABEERP C[C@@H]1C[C@@H]1CN(C)C(=[NH2+])NC(N)=[NH2+] 215978400 375416916 /nfs/dbraw/zinc/41/69/16/375416916.db2.gz RCYKADMBLSUGFJ-PHDIDXHHSA-N 2 0 183.259 -0.218 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])N[C@@H]1CC=CCC1 215978972 375416899 /nfs/dbraw/zinc/41/68/99/375416899.db2.gz WPSOBGWEICMCRU-ZCFIWIBFSA-N 2 0 181.243 -0.317 10 30 ABEERP C[C@H]1C[C@@H]1CN(C)C(=[NH2+])NC(N)=[NH2+] 215978301 375416926 /nfs/dbraw/zinc/41/69/26/375416926.db2.gz RCYKADMBLSUGFJ-NTSWFWBYSA-N 2 0 183.259 -0.218 10 30 ABEERP C[C@H]1C[C@H]1CN(C)C(=[NH2+])NC(N)=[NH2+] 215978256 375416934 /nfs/dbraw/zinc/41/69/34/375416934.db2.gz RCYKADMBLSUGFJ-WDSKDSINSA-N 2 0 183.259 -0.218 10 30 ABEERP C[C@@H]1C[C@H]1CN(C)C(=[NH2+])NC(N)=[NH2+] 215978350 375416970 /nfs/dbraw/zinc/41/69/70/375416970.db2.gz RCYKADMBLSUGFJ-RITPCOANSA-N 2 0 183.259 -0.218 10 30 ABEERP C#CC[NH+]1CCC(O)(C[NH3+])CC1 238614181 375430246 /nfs/dbraw/zinc/43/02/46/375430246.db2.gz ONRRNELBMRTMGI-UHFFFAOYSA-N 2 0 168.240 -0.595 10 30 ABEERP C=CC[C@@]1(C(=O)NCC[NH3+])CCC[NH2+]1 662390256 409731485 /nfs/dbraw/zinc/73/14/85/409731485.db2.gz KAYSOXBTGIUQSV-JTQLQIEISA-N 2 0 197.282 -0.240 10 30 ABEERP C=CC[C@]1(C(=O)NCC[NH3+])CCC[NH2+]1 662390258 409732041 /nfs/dbraw/zinc/73/20/41/409732041.db2.gz KAYSOXBTGIUQSV-SNVBAGLBSA-N 2 0 197.282 -0.240 10 30 ABEERP C#CCN(C)C[C@@H]1C[NH2+]CCN1C 642827338 573100705 /nfs/dbraw/zinc/10/07/05/573100705.db2.gz UMWDVUCDCJPJFI-JTQLQIEISA-N 2 0 181.283 -0.545 10 30 ABEERP CCNC(=[NH2+])NC(=[NH2+])N(C)C 142050909 573113873 /nfs/dbraw/zinc/11/38/73/573113873.db2.gz LJKFXHRTWMQIKM-UHFFFAOYSA-N 2 0 157.221 -0.803 10 30 in-vitro ABEERP C=CC[C@H]([NH3+])C(=O)N(C)CCC[NH2+]C 129038511 573205747 /nfs/dbraw/zinc/20/57/47/573205747.db2.gz VMBFKAZCJLBFFD-VIFPVBQESA-N 2 0 199.298 -0.042 10 30 ABEERP C[NH+](C)C1CCN(C(N)=[NH+]N)CC1 82955212 573324876 /nfs/dbraw/zinc/32/48/76/573324876.db2.gz REMVNPDSZLZYJT-UHFFFAOYSA-N 2 0 185.275 -0.799 10 30 ABEERP N[NH+]=C(N)NC[C@H]1CC[N@@H+](C2CC2)C1 82955505 573325541 /nfs/dbraw/zinc/32/55/41/573325541.db2.gz VILFTYFYAMOSEY-SSDOTTSWSA-N 2 0 197.286 -0.751 10 30 ABEERP CC[NH+]1CCC(N(C)C(N)=[NH+]N)CC1 82955339 573325616 /nfs/dbraw/zinc/32/56/16/573325616.db2.gz OVOQLOSATAGOKP-UHFFFAOYSA-N 2 0 199.302 -0.409 10 30 ABEERP C[N@@H+]1CCCC[C@@H]1CNC(N)=[NH+]N 82955662 573326530 /nfs/dbraw/zinc/32/65/30/573326530.db2.gz WDXINSIONINXEA-SSDOTTSWSA-N 2 0 185.275 -0.751 10 30 ABEERP C[NH+](C)C[C@H]1CCCN1C(N)=[NH+]N 82955824 573326549 /nfs/dbraw/zinc/32/65/49/573326549.db2.gz JQGGGKFTMPSIIG-SSDOTTSWSA-N 2 0 185.275 -0.799 10 30 ABEERP C[N@@H+]1CCC[C@H](CNC(N)=[NH+]N)C1 82955659 573326602 /nfs/dbraw/zinc/32/66/02/573326602.db2.gz VPOHCLISZYIPRD-SSDOTTSWSA-N 2 0 185.275 -0.894 10 30 ABEERP C[NH+](C)C(C)(C)CNC(N)=[NH+]N 82955762 573326639 /nfs/dbraw/zinc/32/66/39/573326639.db2.gz NRTDBBUQHPUNFR-UHFFFAOYSA-N 2 0 173.264 -0.895 10 30 ABEERP N[NH+]=C(N)N[C@@H]1CC[N@@H+]2CCC[C@H]12 82955689 573326748 /nfs/dbraw/zinc/32/67/48/573326748.db2.gz DNNKHUHSBAORFO-RNFRBKRXSA-N 2 0 183.259 -0.999 10 30 ABEERP C[C@@H](C[NH+]1CCCCC1)NC(N)=[NH+]N 82955769 573327005 /nfs/dbraw/zinc/32/70/05/573327005.db2.gz QDPXYNRKMKWCNO-QMMMGPOBSA-N 2 0 199.302 -0.361 10 30 ABEERP N[NH+]=C(N)N[C@H]1CC[N@@H+](C2CC2)C1 82955683 573328610 /nfs/dbraw/zinc/32/86/10/573328610.db2.gz IFLTXGDXPJROKK-LURJTMIESA-N 2 0 183.259 -0.999 10 30 ABEERP N[NH+]=C(N)N[C@@H]1CC[N@@H+](C2CC2)C1 82955684 573328715 /nfs/dbraw/zinc/32/87/15/573328715.db2.gz IFLTXGDXPJROKK-ZCFIWIBFSA-N 2 0 183.259 -0.999 10 30 ABEERP CCC[NH+]1CCC(NC(N)=[NH+]N)CC1 82955753 573328938 /nfs/dbraw/zinc/32/89/38/573328938.db2.gz RKFZFYQTVYLGNC-UHFFFAOYSA-N 2 0 199.302 -0.361 10 30 ABEERP CC[NH+]1CCC(CNC(N)=[NH+]N)CC1 82955709 573328974 /nfs/dbraw/zinc/32/89/74/573328974.db2.gz HIDZPCISPMDUCD-UHFFFAOYSA-N 2 0 199.302 -0.504 10 30 ABEERP N[NH+]=C(N)N[C@H]1CC[N@@H+]2CCC[C@H]12 82955691 573329032 /nfs/dbraw/zinc/32/90/32/573329032.db2.gz DNNKHUHSBAORFO-NKWVEPMBSA-N 2 0 183.259 -0.999 10 30 ABEERP N[NH+]=C(N)N1CCC[N@@H+]2CCC[C@H]2C1 82955864 573329297 /nfs/dbraw/zinc/32/92/97/573329297.db2.gz WNEVVIKWBAPDRT-QMMMGPOBSA-N 2 0 197.286 -0.655 10 30 ABEERP C[N@@H+]1CCC[C@@H](CNC(N)=[NH+]N)C1 82955660 573329339 /nfs/dbraw/zinc/32/93/39/573329339.db2.gz VPOHCLISZYIPRD-ZETCQYMHSA-N 2 0 185.275 -0.894 10 30 ABEERP N[NH+]=C(N)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 82955738 573329370 /nfs/dbraw/zinc/32/93/70/573329370.db2.gz NFLCZTBOUPQMIL-YUMQZZPRSA-N 2 0 197.286 -0.609 10 30 ABEERP C[NH+](C)C[C@@H]1CCCN1C(N)=[NH+]N 82955823 573329387 /nfs/dbraw/zinc/32/93/87/573329387.db2.gz JQGGGKFTMPSIIG-ZETCQYMHSA-N 2 0 185.275 -0.799 10 30 ABEERP C[C@H](C[NH+]1CCCC1)NC(N)=[NH+]N 82955730 573329606 /nfs/dbraw/zinc/32/96/06/573329606.db2.gz LLBLOLNCCSZTAK-SSDOTTSWSA-N 2 0 185.275 -0.751 10 30 ABEERP C[C@@H](C[NH+]1CCCC1)NC(N)=[NH+]N 82955729 573329632 /nfs/dbraw/zinc/32/96/32/573329632.db2.gz LLBLOLNCCSZTAK-ZETCQYMHSA-N 2 0 185.275 -0.751 10 30 ABEERP C[C@H](C[NH+]1CCCCC1)NC(N)=[NH+]N 82955770 573329652 /nfs/dbraw/zinc/32/96/52/573329652.db2.gz QDPXYNRKMKWCNO-MRVPVSSYSA-N 2 0 199.302 -0.361 10 30 ABEERP CN(C[C@H]1CC[N@H+](C)C1)C(N)=[NH+]N 82955894 573329766 /nfs/dbraw/zinc/32/97/66/573329766.db2.gz DJGIONPYXCWLTH-ZETCQYMHSA-N 2 0 185.275 -0.942 10 30 ABEERP N[NH+]=C(N)N1CCC[N@@H+]2CCC[C@@H]2C1 82955863 573329970 /nfs/dbraw/zinc/32/99/70/573329970.db2.gz WNEVVIKWBAPDRT-MRVPVSSYSA-N 2 0 197.286 -0.655 10 30 ABEERP C(#C[C@H]1CCC[NH2+]1)CN1CC[NH2+]CC1 258299698 573357745 /nfs/dbraw/zinc/35/77/45/573357745.db2.gz URRYSPRCUUOAEB-LLVKDONJSA-N 2 0 193.294 -0.353 10 30 ABEERP C(#C[C@@H]1CCC[NH2+]1)CN1CC[NH2+]CC1 258299701 573357754 /nfs/dbraw/zinc/35/77/54/573357754.db2.gz URRYSPRCUUOAEB-NSHDSACASA-N 2 0 193.294 -0.353 10 30 ABEERP N#CC[C@H]1C[NH2+]CC[C@H]1[NH3+] 258649785 573430859 /nfs/dbraw/zinc/43/08/59/573430859.db2.gz ZKFRTSFIHNPAFD-NKWVEPMBSA-N 2 0 139.202 -0.163 10 30 ABEERP CC[N@@H+]1CCCN(CC#CC[NH3+])CC1 717428125 573457591 /nfs/dbraw/zinc/45/75/91/573457591.db2.gz ZZFHJHYMJUXCTH-UHFFFAOYSA-N 2 0 195.310 -0.024 10 30 ABEERP [NH3+]CC#CC[NH2+][C@@H]1CCN(C2CC2)C1 717448146 573469755 /nfs/dbraw/zinc/46/97/55/573469755.db2.gz IBKFTVZINDUXKT-SNVBAGLBSA-N 2 0 193.294 -0.225 10 30 ABEERP [NH3+]CC#CC[NH+]1CCC1 717444484 573470718 /nfs/dbraw/zinc/47/07/18/573470718.db2.gz WLDNGNPZMARHOS-UHFFFAOYSA-N 2 0 124.187 -0.346 10 30 ABEERP CC[C@@H]1CN(CC#CC[NH3+])CC[N@@H+]1C 717448914 573475493 /nfs/dbraw/zinc/47/54/93/573475493.db2.gz NOUICWPTCCMUKT-LLVKDONJSA-N 2 0 195.310 -0.026 10 30 ABEERP C[NH+](C)C[C@H]1CCCN1CC#CC[NH3+] 717456370 573494352 /nfs/dbraw/zinc/49/43/52/573494352.db2.gz ARWWHIMRGLACCP-LLVKDONJSA-N 2 0 195.310 -0.026 10 30 ABEERP CO[C@@H]1CC[N@H+](CC#CC[NH3+])C1 717456859 573500087 /nfs/dbraw/zinc/50/00/87/573500087.db2.gz LYIKRJACVVHKTJ-SECBINFHSA-N 2 0 168.240 -0.331 10 30 ABEERP C[NH+](C)C1CC(NC(=O)C#CC[NH3+])C1 717457047 573501323 /nfs/dbraw/zinc/50/13/23/573501323.db2.gz NADDPVRSFOYTMZ-UHFFFAOYSA-N 2 0 195.266 -0.843 10 30 ABEERP C=CC[N@H+](CC#CC[NH3+])CCO 717457139 573500907 /nfs/dbraw/zinc/50/09/07/573500907.db2.gz OIQSVDZSNSEIGI-UHFFFAOYSA-N 2 0 168.240 -0.571 10 30 ABEERP C=C1[C@H](C[NH3+])[C@H]1C[NH3+] 211878896 573509323 /nfs/dbraw/zinc/50/93/23/573509323.db2.gz SCOKQSCUCVSVQW-WDSKDSINSA-N 2 0 112.176 -0.294 10 30 ABEERP CCC[N@@H+]1CCO[C@H](C(N)=[NH+]N)C1 86654785 573537506 /nfs/dbraw/zinc/53/75/06/573537506.db2.gz AAICXBDSCILJKN-ZETCQYMHSA-N 2 0 186.259 -0.672 10 30 ABEERP C#CC[NH2+]CC(=O)N[C@H](C)C[NH+](C)C 130347081 573555452 /nfs/dbraw/zinc/55/54/52/573555452.db2.gz MVOMYMNRQKMOEU-SECBINFHSA-N 2 0 197.282 -0.725 10 30 ABEERP C=C[C@@H](N)[C@@H](C)[NH3+] 145267644 573577579 /nfs/dbraw/zinc/57/75/79/573577579.db2.gz LBOVESRAUDMKSH-RFZPGFLSSA-N 2 0 100.165 -0.153 10 30 ABEERP N[NH+]=C(N)NCC[NH+]1CCCCCC1 78720733 573590424 /nfs/dbraw/zinc/59/04/24/573590424.db2.gz RPMMUAPNUNXEBU-UHFFFAOYSA-N 2 0 199.302 -0.360 10 30 ABEERP Cn1ccnc1CC#CC[NH3+] 86739383 573598730 /nfs/dbraw/zinc/59/87/30/573598730.db2.gz PAUCIRLBADJFTD-UHFFFAOYSA-N 2 0 149.197 -0.075 10 30 ABEERP COC[C@@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215537652 573628870 /nfs/dbraw/zinc/62/88/70/573628870.db2.gz LVGNZKCXCHJVAR-RXMQYKEDSA-N 2 0 187.247 -0.839 10 30 ABEERP C=CC[C@@H]([NH3+])C(=O)NCC[NH+](C)C 126706360 573638128 /nfs/dbraw/zinc/63/81/28/573638128.db2.gz UEXLEBQUXBCEOJ-MRVPVSSYSA-N 2 0 185.271 -0.432 10 30 ABEERP C=CC[C@@H]([NH3+])C(=O)NCCC[NH+](C)C 126707399 573639088 /nfs/dbraw/zinc/63/90/88/573639088.db2.gz WNVVBYWHGNOIJX-SECBINFHSA-N 2 0 199.298 -0.042 10 30 ABEERP CC(=[NH2+])NOC(=O)C12CC[NH+](CC1)C2 238481329 573697274 /nfs/dbraw/zinc/69/72/74/573697274.db2.gz IFMOELQWZIXSDZ-UHFFFAOYSA-N 2 0 197.238 -0.083 10 30 ABEERP N/C(=[NH+]/O)N1CC[N@@H+]2CCC[C@H]2C1 86933445 573697889 /nfs/dbraw/zinc/69/78/89/573697889.db2.gz VYQDXAOPDGWOET-ZETCQYMHSA-N 2 0 184.243 -0.530 10 30 ABEERP N/C(=[NH+]/O)N1CC[N@@H+]2CCCC[C@H]2C1 86930351 573698058 /nfs/dbraw/zinc/69/80/58/573698058.db2.gz UGDSQHCFFCSBAV-QMMMGPOBSA-N 2 0 198.270 -0.140 10 30 ABEERP N/C(=[NH+]/O)N1CC[N@@H+]2CCC[C@@H]2C1 86933444 573699007 /nfs/dbraw/zinc/69/90/07/573699007.db2.gz VYQDXAOPDGWOET-SSDOTTSWSA-N 2 0 184.243 -0.530 10 30 ABEERP COC[C@@H](C)SC(=[NH2+])NC(N)=[NH2+] 215771777 573744791 /nfs/dbraw/zinc/74/47/91/573744791.db2.gz CRMBBIFXZJNJPD-SCSAIBSYSA-N 2 0 190.272 -0.037 10 30 ABEERP CC[C@H](O)CSC(=[NH2+])NC(N)=[NH2+] 215783746 573744950 /nfs/dbraw/zinc/74/49/50/573744950.db2.gz RYNKIULUBXDNMS-BYPYZUCNSA-N 2 0 190.272 -0.301 10 30 ABEERP C[NH+]1CCC(N=NC(N)=[NH2+])CC1 84147258 573782465 /nfs/dbraw/zinc/78/24/65/573782465.db2.gz GXGIYNUDQFYPAF-UHFFFAOYSA-N 2 0 169.232 -0.659 10 30 ABEERP C[NH+](C)[C@H]1CCCN(C(N)=[NH+]N)C1 84420452 573884283 /nfs/dbraw/zinc/88/42/83/573884283.db2.gz ZLTJJAYZRBLLSU-ZETCQYMHSA-N 2 0 185.275 -0.799 10 30 ABEERP C[NH2+]CC#C[C@@H]1CCC[NH2+]1 258195372 573984048 /nfs/dbraw/zinc/98/40/48/573984048.db2.gz MYRBDFSPTCXRFA-MRVPVSSYSA-N 2 0 138.214 -0.039 10 30 ABEERP CC(C)[N@@H+]1CCC(N=NC(N)=[NH2+])C1 82238511 573991077 /nfs/dbraw/zinc/99/10/77/573991077.db2.gz PBBHSFMLGZGRSZ-YRNVUSSQSA-N 2 0 183.259 -0.060 10 30 ABEERP N#Cc1ccc(NC(C[NH3+])C[NH3+])nn1 306960087 574033825 /nfs/dbraw/zinc/03/38/25/574033825.db2.gz BBQNINBBNJTNCM-UHFFFAOYSA-N 2 0 192.226 -0.954 10 30 ABEERP CCCC[N@H+](C)CCNC(N)=[NH2+] 308192649 629842633 /nfs/dbraw/zinc/84/26/33/629842633.db2.gz PEUCKZTYXHRZNB-UHFFFAOYSA-N 2 0 172.276 -0.008 10 30 ABEERP C=CCN1CC[NH2+]CC[NH2+]CC1 34753402 630249964 /nfs/dbraw/zinc/24/99/64/630249964.db2.gz UDQSQPVLBYVLSS-UHFFFAOYSA-N 2 0 169.272 -0.333 10 30 ABEERP [NH3+]CC#Cc1ccc(C[NH3+])cn1 585145114 538441900 /nfs/dbraw/zinc/44/19/00/538441900.db2.gz YFTOZLMWJQYXAC-UHFFFAOYSA-N 2 0 161.208 -0.150 10 30 ABEERP CC[NH+](CC)CCNC(N)=[NH+]N 78720708 571833446 /nfs/dbraw/zinc/83/34/46/571833446.db2.gz ZJUYTOZCYFGUFP-UHFFFAOYSA-N 2 0 173.264 -0.894 10 30 ABEERP C=CC[C@H]([NH3+])C(=O)N(C)CC[NH+](C)C 128783532 573134831 /nfs/dbraw/zinc/13/48/31/573134831.db2.gz AHDLWLKCDSHUJE-VIFPVBQESA-N 2 0 199.298 -0.090 10 30 ABEERP C#CC[C@H]([NH3+])C(=O)NCCCC[NH3+] 128533903 573061387 /nfs/dbraw/zinc/06/13/87/573061387.db2.gz XFRSCAZNELTUJY-QMMMGPOBSA-N 2 0 183.255 -0.808 10 30 ABEERP C#CC[NH2+]CC(=O)N[C@@H]1CC[NH2+][C@H]1C 1122095400 757830365 /nfs/dbraw/zinc/83/03/65/757830365.db2.gz FJOMENFUNFNXJV-DTWKUNHWSA-N 2 0 195.266 -0.924 10 30 ABEERP C#CC[C@H]([NH3+])C(=O)NCC[N@@H+](C)CC 128695257 573112555 /nfs/dbraw/zinc/11/25/55/573112555.db2.gz QTPYKAKJMPDFRV-VIFPVBQESA-N 2 0 197.282 -0.595 10 30 ABEERP N[NH+]=C(N)[C@H]1C[N@@H+]2CCC[C@H]2CO1 85800895 573157195 /nfs/dbraw/zinc/15/71/95/573157195.db2.gz GSPUMDAYTZTLBW-NKWVEPMBSA-N 2 0 184.243 -0.920 10 30 ABEERP C[NH+]1CCN(CC#CC2([NH3+])CC2)CC1 238311194 573204647 /nfs/dbraw/zinc/20/46/47/573204647.db2.gz SCXDXTIBBVCBEJ-UHFFFAOYSA-N 2 0 193.294 -0.272 10 30 ABEERP CNC(=[NH2+])NC1=[NH+]C[C@@H](C)N1 238319147 573256943 /nfs/dbraw/zinc/25/69/43/573256943.db2.gz VHDWYUYTVQHRBA-SCSAIBSYSA-N 2 0 155.205 -0.922 10 30 ABEERP C[C@@H](CNC(N)=[NH+]N)[NH+]1CCCCC1 82955557 573323785 /nfs/dbraw/zinc/32/37/85/573323785.db2.gz KLMWYDUDYRVYOE-QMMMGPOBSA-N 2 0 199.302 -0.361 10 30 ABEERP CN(C(N)=[NH+]N)C1CC[NH+](C)CC1 82955132 573324107 /nfs/dbraw/zinc/32/41/07/573324107.db2.gz WENPZKKKBBXBDZ-UHFFFAOYSA-N 2 0 185.275 -0.799 10 30 ABEERP CN(C(N)=[NH+]N)[C@@H]1CCC[N@H+](C)C1 82955805 573328371 /nfs/dbraw/zinc/32/83/71/573328371.db2.gz VFYVPUGJFZTOOU-SSDOTTSWSA-N 2 0 185.275 -0.799 10 30 ABEERP C[NH+]1CCC(CNC(N)=[NH+]N)CC1 82955732 573328398 /nfs/dbraw/zinc/32/83/98/573328398.db2.gz SGHJJJHXKSAJAL-UHFFFAOYSA-N 2 0 185.275 -0.894 10 30 ABEERP CN(CCC#N)CCC[C@@H](O)C[NH3+] 308350546 573341957 /nfs/dbraw/zinc/34/19/57/573341957.db2.gz YAZBESLTCUZVJE-SECBINFHSA-N 2 0 185.271 -0.068 10 30 ABEERP CN(CCC#N)CCC[C@H](O)C[NH3+] 308350547 573343620 /nfs/dbraw/zinc/34/36/20/573343620.db2.gz YAZBESLTCUZVJE-VIFPVBQESA-N 2 0 185.271 -0.068 10 30 ABEERP CN1CCC([NH3+])(C#CC2([NH3+])CC2)CC1 238362470 573344995 /nfs/dbraw/zinc/34/49/95/573344995.db2.gz OQJRNDHLDAJPLG-UHFFFAOYSA-N 2 0 193.294 -0.096 10 30 ABEERP C[C@@H]([NH2+]CC#CC[NH3+])[C@@H]1CCOC1 717426972 573456880 /nfs/dbraw/zinc/45/68/80/573456880.db2.gz OEZVINNZSJMMOY-NXEZZACHSA-N 2 0 182.267 -0.037 10 30 ABEERP [NH3+][C@H]1CC[NH2+]C[C@H]1C=O 71244722 572000678 /nfs/dbraw/zinc/00/06/78/572000678.db2.gz UVCAHEVOSKMBPJ-WDSKDSINSA-N 2 0 128.175 -0.878 10 30 ABEERP C#CC[NH2+]CCN1CC[N@@H+](C)C[C@@H]1C 235581598 572024623 /nfs/dbraw/zinc/02/46/23/572024623.db2.gz IMVRJWVKEKWAEE-NSHDSACASA-N 2 0 195.310 -0.155 10 30 ABEERP C[NH+](C)C[C@@H]1CCCN1CC#CC[NH3+] 717456372 573493109 /nfs/dbraw/zinc/49/31/09/573493109.db2.gz ARWWHIMRGLACCP-NSHDSACASA-N 2 0 195.310 -0.026 10 30 ABEERP C[C@H]1C=C[C@H](C)[NH+]1CCNC(N)=[NH2+] 42920208 572078358 /nfs/dbraw/zinc/07/83/58/572078358.db2.gz JPNCGLOHRSZMLA-YUMQZZPRSA-N 2 0 182.271 -0.091 10 30 ABEERP CN1CC(C[N@H+](C)CC#CC[NH3+])C1 717458512 573506451 /nfs/dbraw/zinc/50/64/51/573506451.db2.gz CCLCSOTWPLYJSJ-UHFFFAOYSA-N 2 0 181.283 -0.558 10 30 ABEERP C#CCN[C@]1(C[NH3+])CC[N@@H+](C)C[C@@H]1C 307625246 572680762 /nfs/dbraw/zinc/68/07/62/572680762.db2.gz JHYPNCZVQTXXBR-QWRGUYRKSA-N 2 0 195.310 -0.122 10 30 ABEERP CN(CC#CC[NH3+])CC[NH+](C)C 717471433 573536135 /nfs/dbraw/zinc/53/61/35/573536135.db2.gz CVWNFBQIPABKRP-UHFFFAOYSA-N 2 0 169.272 -0.558 10 30 ABEERP C#CC[N@H+](CC)CCOCC[NH3+] 130373113 573561684 /nfs/dbraw/zinc/56/16/84/573561684.db2.gz BDDBMTVEAIZCOH-UHFFFAOYSA-N 2 0 170.256 -0.083 10 30 ABEERP C=C[C@H](N)[C@@H](C)[NH3+] 145267239 573576674 /nfs/dbraw/zinc/57/66/74/573576674.db2.gz LBOVESRAUDMKSH-UHNVWZDZSA-N 2 0 100.165 -0.153 10 30 ABEERP CCO/N=C1/CC[NH2+]C[C@H]1C[NH3+] 238272907 573091063 /nfs/dbraw/zinc/09/10/63/573091063.db2.gz XFEQJSBKOZEUGG-SSWSSYNGSA-N 2 0 171.244 -0.053 10 30 ABEERP C[NH2+]C[C@@H](S)C[NH3+] 104634872 573101582 /nfs/dbraw/zinc/10/15/82/573101582.db2.gz OJMYSFOPAFQVED-BYPYZUCNSA-N 2 0 120.221 -0.537 10 30 ABEERP C=CCNC(=[NH2+])NC(=[NH2+])N(C)C 142050703 573115177 /nfs/dbraw/zinc/11/51/77/573115177.db2.gz DATIWGQAMBSNBK-UHFFFAOYSA-N 2 0 169.232 -0.637 10 30 ABEERP C#CC[C@@H]([NH3+])C(=O)N(C)CC[NH+](C)C 128782873 573135215 /nfs/dbraw/zinc/13/52/15/573135215.db2.gz UOFJVYUBCLQPGG-SECBINFHSA-N 2 0 197.282 -0.643 10 30 ABEERP C[N@@H+]1CC[C@@H]([C@H](N)C2(C#N)COC2)C1 259381966 573222949 /nfs/dbraw/zinc/22/29/49/573222949.db2.gz LBLABVKERWJLHW-BDAKNGLRSA-N 2 0 195.266 -0.194 10 30 ABEERP C[N@@H+]1CC[C@H]([C@@H](N)C2(C#N)COC2)C1 259381969 573223010 /nfs/dbraw/zinc/22/30/10/573223010.db2.gz LBLABVKERWJLHW-DTWKUNHWSA-N 2 0 195.266 -0.194 10 30 ABEERP CC[N@@H+]1CCC[C@H](NC(N)=[NH+]N)C1 82955623 573322555 /nfs/dbraw/zinc/32/25/55/573322555.db2.gz CWRIOTGEZSQDJG-ZETCQYMHSA-N 2 0 185.275 -0.751 10 30 ABEERP N[NH+]=C(N)NC[C@@H]1CC[N@@H+](C2CC2)C1 82955506 573322946 /nfs/dbraw/zinc/32/29/46/573322946.db2.gz VILFTYFYAMOSEY-ZETCQYMHSA-N 2 0 197.286 -0.751 10 30 ABEERP N#CC[C@@H]1C[NH2+]CC[C@@H]1[NH3+] 258649799 573430328 /nfs/dbraw/zinc/43/03/28/573430328.db2.gz ZKFRTSFIHNPAFD-RQJHMYQMSA-N 2 0 139.202 -0.163 10 30 ABEERP C#C[C@]1(O)CCC[N@@H+](CC#CC[NH3+])C1 717425933 573445024 /nfs/dbraw/zinc/44/50/24/573445024.db2.gz CVBHQCIUVUCLQK-NSHDSACASA-N 2 0 192.262 -0.591 10 30 ABEERP C[C@@H]([NH2+]CC#CC[NH3+])[C@H]1CCOC1 717426976 573458668 /nfs/dbraw/zinc/45/86/68/573458668.db2.gz OEZVINNZSJMMOY-ZJUUUORDSA-N 2 0 182.267 -0.037 10 30 ABEERP [NH3+]CC#CC[NH2+]C[C@@H]1CCCO1 717457146 573495456 /nfs/dbraw/zinc/49/54/56/573495456.db2.gz OTJTYBRMIRHKKG-VIFPVBQESA-N 2 0 168.240 -0.283 10 30 ABEERP CO[C@H]1CC[N@H+](CC#CC[NH3+])C1 717456860 573495509 /nfs/dbraw/zinc/49/55/09/573495509.db2.gz LYIKRJACVVHKTJ-VIFPVBQESA-N 2 0 168.240 -0.331 10 30 ABEERP COC1CC([NH2+]CC#CC[NH3+])C1 717457069 573495650 /nfs/dbraw/zinc/49/56/50/573495650.db2.gz NFFHBEFFUAWVPR-UHFFFAOYSA-N 2 0 168.240 -0.285 10 30 ABEERP C=CC[NH2+]CC1(C[NH3+])COC1 258707296 573503473 /nfs/dbraw/zinc/50/34/73/573503473.db2.gz RZMZHEXNLVVEAL-UHFFFAOYSA-N 2 0 156.229 -0.263 10 30 ABEERP C=CC[C@@H]([NH3+])C(=O)N[C@H](C)C[NH+](C)C 130285317 573505265 /nfs/dbraw/zinc/50/52/65/573505265.db2.gz KYPZKCXHEPXFLK-RKDXNWHRSA-N 2 0 199.298 -0.044 10 30 ABEERP C#CC[N@H+](C)CCn1cc(C[NH3+])nn1 130330823 573544897 /nfs/dbraw/zinc/54/48/97/573544897.db2.gz YTZJENQLDGWACW-UHFFFAOYSA-N 2 0 193.254 -0.698 10 30 ABEERP C#CCC[N@H+](CC#CC[NH3+])CCOC 717476710 573544337 /nfs/dbraw/zinc/54/43/37/573544337.db2.gz OWYRINUYEHYMAU-UHFFFAOYSA-N 2 0 194.278 -0.080 10 30 ABEERP CCN(CCOC)C(=[NH2+])NC(N)=[NH2+] 215546191 573628841 /nfs/dbraw/zinc/62/88/41/573628841.db2.gz QSGYUPSNNSEWBI-UHFFFAOYSA-N 2 0 187.247 -0.837 10 30 ABEERP CCN(C[C@@H](C)C#N)C(=[NH2+])NC(N)=[NH2+] 215537716 573630390 /nfs/dbraw/zinc/63/03/90/573630390.db2.gz MNFOMFPOQDXWCS-LURJTMIESA-N 2 0 196.258 -0.324 10 30 ABEERP C(#C[C@@H]1CC[NH2+]C1)CN1CC[NH2+]CC1 258073545 573631662 /nfs/dbraw/zinc/63/16/62/573631662.db2.gz FKKQFGUFVYHBNZ-LLVKDONJSA-N 2 0 193.294 -0.496 10 30 ABEERP C#CC[C@@H]([NH3+])C(=O)NCC[NH+](C)C 126701765 573637717 /nfs/dbraw/zinc/63/77/17/573637717.db2.gz NZCVPPSZNURCTQ-MRVPVSSYSA-N 2 0 183.255 -0.985 10 30 ABEERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(N)=[NH+]N 86932819 573696871 /nfs/dbraw/zinc/69/68/71/573696871.db2.gz GOFSUPCVONXHPX-HTQZYQBOSA-N 2 0 197.286 -0.657 10 30 ABEERP N/C(=[NH+]/O)N1CC[N@@H+]2CCCC[C@@H]2C1 86930353 573696347 /nfs/dbraw/zinc/69/63/47/573696347.db2.gz UGDSQHCFFCSBAV-MRVPVSSYSA-N 2 0 198.270 -0.140 10 30 ABEERP C=C(C)C1NC(=[NH2+])NC(=[NH2+])N1 238074172 573738281 /nfs/dbraw/zinc/73/82/81/573738281.db2.gz LWFHAZFJTIZBHD-UHFFFAOYSA-N 2 0 153.189 -0.879 10 30 ABEERP C[NH+](C)CCSC(=[NH2+])NC(N)=[NH2+] 215778316 573745257 /nfs/dbraw/zinc/74/52/57/573745257.db2.gz IGKMIGOWSIDOMF-UHFFFAOYSA-N 3 0 189.288 -0.511 10 30 ABEERP CCOCCSC(=[NH2+])NC(N)=[NH2+] 215770570 573747119 /nfs/dbraw/zinc/74/71/19/573747119.db2.gz JPEYHQPPXJRPCZ-UHFFFAOYSA-N 2 0 190.272 -0.036 10 30 ABEERP COCCCSC(=[NH2+])NC(N)=[NH2+] 215770043 573747470 /nfs/dbraw/zinc/74/74/70/573747470.db2.gz XVNVCJOBVKUHLV-UHFFFAOYSA-N 2 0 190.272 -0.036 10 30 ABEERP C=CCN(C)Cc1cn(CC[NH3+])nn1 131441699 573872244 /nfs/dbraw/zinc/87/22/44/573872244.db2.gz URYXVMAPKFAGKP-UHFFFAOYSA-N 2 0 195.270 -0.145 10 30 ABEERP C[NH+](C)[C@@H]1CCCN(C(N)=[NH+]N)C1 84420449 573883855 /nfs/dbraw/zinc/88/38/55/573883855.db2.gz ZLTJJAYZRBLLSU-SSDOTTSWSA-N 2 0 185.275 -0.799 10 30 ABEERP CC[N@@H+]1CC[C@@H](CNC(N)=[NH+]N)C1 84864411 573922236 /nfs/dbraw/zinc/92/22/36/573922236.db2.gz WDKPSSKHUSDAAL-ZETCQYMHSA-N 2 0 185.275 -0.894 10 30 ABEERP C#C[C@]1(O)CC[N@@H+](C[C@H]2C[C@H]2C[NH3+])C1 715078321 573942394 /nfs/dbraw/zinc/94/23/94/573942394.db2.gz QJSTZLFCEUCVIS-AXFHLTTASA-N 2 0 194.278 -0.349 10 30 ABEERP C#C[C@]1(O)CC[N@@H+](C[C@@H]2C[C@@H]2C[NH3+])C1 715078326 573945201 /nfs/dbraw/zinc/94/52/01/573945201.db2.gz QJSTZLFCEUCVIS-VWYCJHECSA-N 2 0 194.278 -0.349 10 30 ABEERP C#C[C@]1(O)CC[N@@H+](C[C@@H]2C[C@H]2C[NH3+])C1 715078323 573945698 /nfs/dbraw/zinc/94/56/98/573945698.db2.gz QJSTZLFCEUCVIS-DCAQKATOSA-N 2 0 194.278 -0.349 10 30 ABEERP C#C[C@]1(O)CC[N@@H+](C[C@H]2C[C@@H]2C[NH3+])C1 715078325 573946936 /nfs/dbraw/zinc/94/69/36/573946936.db2.gz QJSTZLFCEUCVIS-MXWKQRLJSA-N 2 0 194.278 -0.349 10 30 ABEERP CCCN1CCC[NH+]=C1NC(N)=[NH2+] 238215657 573957862 /nfs/dbraw/zinc/95/78/62/573957862.db2.gz BWHQZEIOSUVLEQ-UHFFFAOYSA-N 2 0 183.259 -0.059 10 30 ABEERP CCCNC(=[NH2+])NC1=[NH+]C[C@H](C)N1 238229479 573975805 /nfs/dbraw/zinc/97/58/05/573975805.db2.gz PUXIDFUKMUAONA-LURJTMIESA-N 2 0 183.259 -0.142 10 30 ABEERP C[NH2+]CC#C[C@H]1CCC[NH2+]1 258195373 573983931 /nfs/dbraw/zinc/98/39/31/573983931.db2.gz MYRBDFSPTCXRFA-QMMMGPOBSA-N 2 0 138.214 -0.039 10 30 ABEERP N#C[C@@H](C[NH3+])Cc1cn2c([nH+]1)NCC2 259590853 573993049 /nfs/dbraw/zinc/99/30/49/573993049.db2.gz FPOMTCLGHKOUNW-SSDOTTSWSA-N 2 0 191.238 -0.050 10 30 ABEERP C=CC[C@H]([NH3+])C(=O)N1CCC[NH2+]CC1 128252384 574043907 /nfs/dbraw/zinc/04/39/07/574043907.db2.gz KEZCDDWFDMXNRI-VIFPVBQESA-N 2 0 197.282 -0.288 10 30 ABEERP NC(=[NH2+])NCCC[C@H]([NH3+])CF 5113908 560200545 /nfs/dbraw/zinc/20/05/45/560200545.db2.gz SUJCPTTWZVYXRT-YFKPBYRVSA-N 2 0 162.212 -0.663 10 30 in-vitro ABEERP NC(=[NH2+])NCCC[C@@H]([NH3+])CF 5113943 560200594 /nfs/dbraw/zinc/20/05/94/560200594.db2.gz SUJCPTTWZVYXRT-RXMQYKEDSA-N 2 0 162.212 -0.663 10 30 in-vitro ABEERP C#CCN1CC[NH+](CCCC[NH3+])CC1 394950207 1169651072 /nfs/dbraw/zinc/65/10/72/1169651072.db2.gz KVERKFNKQNOFTE-UHFFFAOYSA-N 2 0 195.310 -0.024 10 30 ABEERP C#CC[NH2+]CC(=O)N[C@H](C)[C@H](C)[NH3+] 1340936999 1170430261 /nfs/dbraw/zinc/43/02/61/1170430261.db2.gz SUHYWOVQKVOFTF-JGVFFNPUSA-N 2 0 183.255 -0.939 10 30 ABEERP C#CC[NH2+]CC(=O)N[C@@H](C)[C@@H](C)[NH3+] 1340937000 1170430330 /nfs/dbraw/zinc/43/03/30/1170430330.db2.gz SUHYWOVQKVOFTF-SFYZADRCSA-N 2 0 183.255 -0.939 10 30 ABEERP C#CC[NH2+]CC(=O)N[C@@H](C)[C@H](C)[NH3+] 1340937001 1170430438 /nfs/dbraw/zinc/43/04/38/1170430438.db2.gz SUHYWOVQKVOFTF-YUMQZZPRSA-N 2 0 183.255 -0.939 10 30 ABEERP C#CC[NH2+]CC(=O)N[C@H](C)[C@@H](C)[NH3+] 1340936990 1170431194 /nfs/dbraw/zinc/43/11/94/1170431194.db2.gz SUHYWOVQKVOFTF-HTQZYQBOSA-N 2 0 183.255 -0.939 10 30 ABEERP [NH3+]CCNC(=O)C#CC1CC[NH2+]CC1 1350398621 1170518815 /nfs/dbraw/zinc/51/88/15/1170518815.db2.gz PVZLFRKYEOBQKA-UHFFFAOYSA-N 2 0 195.266 -0.936 10 30 ABEERP CCCN(CC[NH+](C)C)/C(N)=[NH+]/O 52834409 571675806 /nfs/dbraw/zinc/67/58/06/571675806.db2.gz MSNMJVGPFNRHDI-UHFFFAOYSA-N 2 0 188.275 -0.036 10 30 ABEERP CC[NH+](CC)CCN/C(N)=[NH+]/O 52833131 571676298 /nfs/dbraw/zinc/67/62/98/571676298.db2.gz JYUTWYXMEBWKGL-UHFFFAOYSA-N 2 0 174.248 -0.378 10 30 ABEERP CC(C)[C@H](C[NH+](C)C)N/C(N)=[NH+]/O 52834355 571677731 /nfs/dbraw/zinc/67/77/31/571677731.db2.gz NKJHMSPVLPMTFK-ZETCQYMHSA-N 2 0 188.275 -0.134 10 30 ABEERP CC(C)[C@@H](C[NH+](C)C)N/C(N)=[NH+]/O 52834353 571678270 /nfs/dbraw/zinc/67/82/70/571678270.db2.gz NKJHMSPVLPMTFK-SSDOTTSWSA-N 2 0 188.275 -0.134 10 30 ABEERP C[C@H](CC[NH+](C)C)N/C(N)=[NH+]/O 52834558 571678361 /nfs/dbraw/zinc/67/83/61/571678361.db2.gz SPOCBVGCLWUZCR-ZCFIWIBFSA-N 2 0 174.248 -0.380 10 30 ABEERP C[NH+](C)CCCCN/C(N)=[NH+]/O 52834305 571678413 /nfs/dbraw/zinc/67/84/13/571678413.db2.gz CRPQMIWXAPDMKV-UHFFFAOYSA-N 2 0 174.248 -0.378 10 30 ABEERP C[C@@H](CC[NH+](C)C)N/C(N)=[NH+]/O 52834556 571678670 /nfs/dbraw/zinc/67/86/70/571678670.db2.gz SPOCBVGCLWUZCR-LURJTMIESA-N 2 0 174.248 -0.380 10 30 ABEERP C[NH+](C)CCC[NH2+]CC/C(N)=N/O 70604763 571682078 /nfs/dbraw/zinc/68/20/78/571682078.db2.gz JCGRMCFMLFVLSK-UHFFFAOYSA-N 2 0 188.275 -0.336 10 30 ABEERP C[NH+](C)CCCC[NH2+]C/C(N)=N/O 70608141 571686684 /nfs/dbraw/zinc/68/66/84/571686684.db2.gz NKHXRGVJJZOEAK-UHFFFAOYSA-N 2 0 188.275 -0.336 10 30 ABEERP C#CC[N@H+](C)CCN1CC[NH2+]CC1 70800517 571756071 /nfs/dbraw/zinc/75/60/71/571756071.db2.gz PZOWRTYPDJTIIB-UHFFFAOYSA-N 2 0 181.283 -0.543 10 30 ABEERP CC#CC[N@H+](C)CCN1CC[NH2+]CC1 70800577 571756557 /nfs/dbraw/zinc/75/65/57/571756557.db2.gz JOAXEDXLDCCWDX-UHFFFAOYSA-N 2 0 195.310 -0.153 10 30 ABEERP CN(CCC#N)CCN1CC[NH2+]CC1 70800547 571756784 /nfs/dbraw/zinc/75/67/84/571756784.db2.gz OREHBSYBRFGPFE-UHFFFAOYSA-N 2 0 196.298 -0.263 10 30 ABEERP CCn1cc(NC(=[NH2+])NC(N)=[NH2+])cn1 26510239 571769274 /nfs/dbraw/zinc/76/92/74/571769274.db2.gz GXCTVSYUIHOZCY-UHFFFAOYSA-N 2 0 195.230 -0.477 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])Nc1ccc(N)cc1 1682976 571779854 /nfs/dbraw/zinc/77/98/54/571779854.db2.gz CWZJZNDNMYFRCS-UHFFFAOYSA-N 2 0 192.226 -0.302 10 30 ABEERP C=C[C@@H](CO)[NH2+]CCC[NH3+] 143452047 571810996 /nfs/dbraw/zinc/81/09/96/571810996.db2.gz LZJOKALZWTVBFU-ZETCQYMHSA-N 2 0 144.218 -0.528 10 30 ABEERP CC[NH+](CC)CCCNC(N)=[NH+]N 78720750 571834975 /nfs/dbraw/zinc/83/49/75/571834975.db2.gz ZBLJDUJECXQSAC-UHFFFAOYSA-N 2 0 187.291 -0.504 10 30 ABEERP C[C@@H]1C=C[C@@H](C)[NH+]1CCNC(N)=[NH2+] 29340257 571864497 /nfs/dbraw/zinc/86/44/97/571864497.db2.gz JPNCGLOHRSZMLA-HTQZYQBOSA-N 2 0 182.271 -0.091 10 30 ABEERP C[C@H]1C=C[C@@H](C)[N@@H+]1CCNC(N)=[NH2+] 29340260 571863718 /nfs/dbraw/zinc/86/37/18/571863718.db2.gz JPNCGLOHRSZMLA-OCAPTIKFSA-N 2 0 182.271 -0.091 10 30 ABEERP C[C@@H]1CC[C@@H](C)[NH+]1CC(=O)NC(N)=[NH2+] 29390101 571868595 /nfs/dbraw/zinc/86/85/95/571868595.db2.gz DRNPFRCTVOAZDF-RNFRBKRXSA-N 2 0 198.270 -0.341 10 30 ABEERP C#CC[NH2+][C@H](CCC[NH3+])COC 234710998 571905565 /nfs/dbraw/zinc/90/55/65/571905565.db2.gz RSLSNADZACYXBW-SECBINFHSA-N 2 0 170.256 -0.037 10 30 ABEERP N#C[C@H]1CC[NH2+]CCC[NH2+]CCCN1 39185612 571906750 /nfs/dbraw/zinc/90/67/50/571906750.db2.gz ORXKMOHRPZPQCI-SNVBAGLBSA-N 2 0 196.298 -0.169 10 30 ABEERP N#C[C@@H]1CC[NH2+]CCC[NH2+]CCCN1 39185611 571907395 /nfs/dbraw/zinc/90/73/95/571907395.db2.gz ORXKMOHRPZPQCI-JTQLQIEISA-N 2 0 196.298 -0.169 10 30 ABEERP C=CC[C@H](CO)N[C@@H]1CC[NH2+]C1 320353378 571909959 /nfs/dbraw/zinc/90/99/59/571909959.db2.gz CVNRGRZCXGKZRC-RKDXNWHRSA-N 2 0 170.256 -0.125 10 30 ABEERP CC(=[NH2+])NCCCC[C@@H]([NH3+])CO 215897936 571916595 /nfs/dbraw/zinc/91/65/95/571916595.db2.gz YPUIVFAQCIUUJD-MRVPVSSYSA-N 2 0 173.260 -0.147 10 30 ABEERP [NH3+]CCN1CC[NH+](CCS)CC1 39120723 571938472 /nfs/dbraw/zinc/93/84/72/571938472.db2.gz IPPAQMZOYADCJE-UHFFFAOYSA-N 2 0 189.328 -0.508 10 30 ABEERP [NH2+]=CC=NC=CNCC[NH3+] 393474989 571944582 /nfs/dbraw/zinc/94/45/82/571944582.db2.gz DKHMHTKUDAILLH-ADQIJIIZSA-N 2 0 140.190 -0.274 10 30 ABEERP [NH2+]=CC=NC=CNCC[NH3+] 393475000 571945783 /nfs/dbraw/zinc/94/57/83/571945783.db2.gz DKHMHTKUDAILLH-GJOAOFFVSA-N 2 0 140.190 -0.274 10 30 ABEERP C#CC[NH2+][C@@H](CCC[NH3+])COC 234777854 571949715 /nfs/dbraw/zinc/94/97/15/571949715.db2.gz RSLSNADZACYXBW-VIFPVBQESA-N 2 0 170.256 -0.037 10 30 ABEERP C#CCC(=O)N1CCN(C)C[C@@H]1C[NH3+] 234323999 571964831 /nfs/dbraw/zinc/96/48/31/571964831.db2.gz IVMZMBVXPGCIMO-VIFPVBQESA-N 2 0 195.266 -0.889 10 30 ABEERP C#CCC(=O)N1CCN(C)C[C@H]1C[NH3+] 234324021 571965210 /nfs/dbraw/zinc/96/52/10/571965210.db2.gz IVMZMBVXPGCIMO-SECBINFHSA-N 2 0 195.266 -0.889 10 30 ABEERP C[NH2+]CC(CS)C[NH2+]C 13979559 571997966 /nfs/dbraw/zinc/99/79/66/571997966.db2.gz QRESVWMKQOGZSG-UHFFFAOYSA-N 2 0 148.275 -0.029 10 30 ABEERP C[N@H+](CCCO)CCC/C(N)=N/O 300870886 571998288 /nfs/dbraw/zinc/99/82/88/571998288.db2.gz XGJGRRAOWRRZKF-UHFFFAOYSA-N 2 0 189.259 -0.173 10 30 ABEERP [NH3+][C@@H]1CC[NH2+]C[C@@H]1C=O 71244707 571998828 /nfs/dbraw/zinc/99/88/28/571998828.db2.gz UVCAHEVOSKMBPJ-PHDIDXHHSA-N 2 0 128.175 -0.878 10 30 ABEERP [NH3+][C@@H]1CC[NH2+]C[C@H]1C=O 71244711 571999377 /nfs/dbraw/zinc/99/93/77/571999377.db2.gz UVCAHEVOSKMBPJ-NTSWFWBYSA-N 2 0 128.175 -0.878 10 30 ABEERP [NH3+][C@H]1CC[NH2+]C[C@@H]1C=O 71244718 571999829 /nfs/dbraw/zinc/99/98/29/571999829.db2.gz UVCAHEVOSKMBPJ-RITPCOANSA-N 2 0 128.175 -0.878 10 30 ABEERP NC(=[NH2+])N=NC1C[NH+]2CCC1CC2 214814258 572000583 /nfs/dbraw/zinc/00/05/83/572000583.db2.gz NJVMEJLCJVUVGL-YRNVUSSQSA-N 2 0 181.243 -0.659 10 30 ABEERP C#CCC[N@@H+](C)CCN1CC[NH2+]CC1 82420496 572028077 /nfs/dbraw/zinc/02/80/77/572028077.db2.gz WFBIODZPCUGNDS-UHFFFAOYSA-N 2 0 195.310 -0.153 10 30 ABEERP C#CC[NH2+]CCN1CC[N@H+](C)[C@H](C)C1 82485196 572037481 /nfs/dbraw/zinc/03/74/81/572037481.db2.gz HOSNNPFQMBQGCL-LLVKDONJSA-N 2 0 195.310 -0.155 10 30 ABEERP C#CC[NH2+]CCN1CC[N@H+](C)[C@@H](C)C1 82485197 572037912 /nfs/dbraw/zinc/03/79/12/572037912.db2.gz HOSNNPFQMBQGCL-NSHDSACASA-N 2 0 195.310 -0.155 10 30 ABEERP C#CC[NH2+]CCN(C)CC[NH+](C)C 82543888 572046936 /nfs/dbraw/zinc/04/69/36/572046936.db2.gz ORIXBPDRXYKDBH-UHFFFAOYSA-N 2 0 183.299 -0.297 10 30 ABEERP CN(CCC[NH+](C)C)/C(N)=[NH+]/O 82544111 572048184 /nfs/dbraw/zinc/04/81/84/572048184.db2.gz QAVCGMDFTQPAKP-UHFFFAOYSA-N 2 0 174.248 -0.426 10 30 ABEERP [NH3+]CCN(CC[NH3+])CCS 34827453 572112500 /nfs/dbraw/zinc/11/25/00/572112500.db2.gz JXFNYLNRLQZSMW-UHFFFAOYSA-N 2 0 163.290 -0.864 10 30 ABEERP C=CCN(CCO)CC1([NH3+])CC1 220155325 572116006 /nfs/dbraw/zinc/11/60/06/572116006.db2.gz ZJWXVYBVKUILMO-UHFFFAOYSA-N 2 0 170.256 -0.042 10 30 ABEERP C=CC[NH2+]C[C@@H](O)C[NH3+] 71495216 572119616 /nfs/dbraw/zinc/11/96/16/572119616.db2.gz FSDZBUHSCAMRIB-LURJTMIESA-N 2 0 130.191 -0.918 10 30 ABEERP C=CC[NH2+]C[C@H](O)C[NH3+] 71495215 572119698 /nfs/dbraw/zinc/11/96/98/572119698.db2.gz FSDZBUHSCAMRIB-ZCFIWIBFSA-N 2 0 130.191 -0.918 10 30 ABEERP CC[C@H]1C[N@H+](C)CCCN1C(N)=[NH+]N 234062534 572140249 /nfs/dbraw/zinc/14/02/49/572140249.db2.gz XJDVARIATOXAEV-QMMMGPOBSA-N 2 0 199.302 -0.409 10 30 ABEERP C#C[C@H](CCC)NC(=[NH2+])NC(N)=[NH2+] 300398959 572154847 /nfs/dbraw/zinc/15/48/47/572154847.db2.gz NQKWLYLNFNRKPL-ZCFIWIBFSA-N 2 0 181.243 -0.204 10 30 ABEERP C[C@@H](CC[NH+](C)C)NC(N)=[NH+]N 82955735 572183953 /nfs/dbraw/zinc/18/39/53/572183953.db2.gz BIQADVLKSXNGOB-LURJTMIESA-N 2 0 173.264 -0.895 10 30 ABEERP CC[NH+](CC)C[C@@H](C)NC(N)=[NH+]N 82955696 572184651 /nfs/dbraw/zinc/18/46/51/572184651.db2.gz ONRKJBIVFCVTRF-SSDOTTSWSA-N 2 0 187.291 -0.505 10 30 ABEERP C[C@H](CC[NH+](C)C)NC(N)=[NH+]N 82955736 572184674 /nfs/dbraw/zinc/18/46/74/572184674.db2.gz BIQADVLKSXNGOB-ZCFIWIBFSA-N 2 0 173.264 -0.895 10 30 ABEERP C[NH+](C)CCCCNC(N)=[NH+]N 82955676 572184880 /nfs/dbraw/zinc/18/48/80/572184880.db2.gz UNZKTHMDGVIILQ-UHFFFAOYSA-N 2 0 173.264 -0.894 10 30 ABEERP CC[NH+](CC)[C@H]1CCN(C(N)=[NH+]N)C1 82955872 572184910 /nfs/dbraw/zinc/18/49/10/572184910.db2.gz PTGUBCHTCITBRX-QMMMGPOBSA-N 2 0 199.302 -0.409 10 30 ABEERP CC(C)[N@H+](C)CCNC(N)=[NH+]N 82955808 572185090 /nfs/dbraw/zinc/18/50/90/572185090.db2.gz FKKUFMPWEDBJTH-UHFFFAOYSA-N 2 0 173.264 -0.895 10 30 ABEERP CN(CCC[NH+](C)C)C(N)=[NH+]N 82955939 572185692 /nfs/dbraw/zinc/18/56/92/572185692.db2.gz VAZMMMVFTPKWNR-UHFFFAOYSA-N 2 0 173.264 -0.942 10 30 ABEERP C#CC[NH2+]CCCN1CC[NH+](C)CC1 70184596 572192639 /nfs/dbraw/zinc/19/26/39/572192639.db2.gz LMZHOFPAFRITOL-UHFFFAOYSA-N 2 0 195.310 -0.153 10 30 ABEERP C=C(C)CC[NH2+][C@@H](CN)CO 687796347 572218091 /nfs/dbraw/zinc/21/80/91/572218091.db2.gz KKYKKJMZPSZQEL-QMMMGPOBSA-N 2 0 158.245 -0.138 10 30 ABEERP C=C(C)CC[NH2+][C@H](CN)CO 687796346 572218929 /nfs/dbraw/zinc/21/89/29/572218929.db2.gz KKYKKJMZPSZQEL-MRVPVSSYSA-N 2 0 158.245 -0.138 10 30 ABEERP C=CCNC1=[NH+]C[C@]2(CC[N@@H+](C)C2)N1 687797402 572225864 /nfs/dbraw/zinc/22/58/64/572225864.db2.gz BJGRNLQIRUZFBW-JTQLQIEISA-N 2 0 194.282 -0.205 10 30 ABEERP C=CCNC1=[NH+]C[C@@]2(CC[N@@H+](C)C2)N1 687797403 572226056 /nfs/dbraw/zinc/22/60/56/572226056.db2.gz BJGRNLQIRUZFBW-SNVBAGLBSA-N 2 0 194.282 -0.205 10 30 ABEERP N[NH+]=C(N)SCCn1ccnc1 83589871 572356452 /nfs/dbraw/zinc/35/64/52/572356452.db2.gz ZQHGYDYETIKMQO-UHFFFAOYSA-N 2 0 185.256 -0.195 10 30 ABEERP C=C(C)CCNC(=[NH2+])NC(N)=[NH2+] 307151997 572360356 /nfs/dbraw/zinc/36/03/56/572360356.db2.gz WVGBSQCQMYKPDP-UHFFFAOYSA-N 2 0 169.232 -0.040 10 30 ABEERP C=CCCCNC(=[NH2+])NC(N)=[NH2+] 307997908 572362727 /nfs/dbraw/zinc/36/27/27/572362727.db2.gz DKKGXPMVEFEYGK-UHFFFAOYSA-N 2 0 169.232 -0.040 10 30 ABEERP CCCCN1CC[NH+]=C1NC(N)=[NH2+] 238221337 572374183 /nfs/dbraw/zinc/37/41/83/572374183.db2.gz CGNBGKRLQSKKMH-UHFFFAOYSA-N 2 0 183.259 -0.059 10 30 ABEERP C=C[C@H](N)[C@H]([NH3+])CC[C@@H]([NH3+])[C@H](N)C=C 238681665 572384127 /nfs/dbraw/zinc/38/41/27/572384127.db2.gz GHZDXBYBOSCKGE-UTINFBMNSA-N 2 0 198.314 -0.552 10 30 ABEERP C=C[C@H](N)[C@H]([NH3+])CC[C@@H]([NH3+])[C@@H](N)C=C 238681643 572384511 /nfs/dbraw/zinc/38/45/11/572384511.db2.gz GHZDXBYBOSCKGE-AXTSPUMRSA-N 2 0 198.314 -0.552 10 30 ABEERP CCCCNC(=[NH2+])NC1=[NH+]CCN1 238224877 572387365 /nfs/dbraw/zinc/38/73/65/572387365.db2.gz OKJINCYSQBTZRF-UHFFFAOYSA-N 2 0 183.259 -0.140 10 30 ABEERP CC[N@@H+]1CCC[C@@H]1CN/C(N)=[NH+]/O 52833283 572398373 /nfs/dbraw/zinc/39/83/73/572398373.db2.gz SEEUSNKTNNGGGD-SSDOTTSWSA-N 2 0 186.259 -0.236 10 30 ABEERP CC[N@@H+]1CCC[C@H]1CN/C(N)=[NH+]/O 52833284 572398756 /nfs/dbraw/zinc/39/87/56/572398756.db2.gz SEEUSNKTNNGGGD-ZETCQYMHSA-N 2 0 186.259 -0.236 10 30 ABEERP C[NH+](C)CCCN/C(N)=[NH+]/O 52833281 572399365 /nfs/dbraw/zinc/39/93/65/572399365.db2.gz AJHSDAPYXAFPCK-UHFFFAOYSA-N 2 0 160.221 -0.768 10 30 ABEERP CCC[NH+]1CCN(/C(N)=[NH+]/O)CC1 52833316 572400281 /nfs/dbraw/zinc/40/02/81/572400281.db2.gz CLCDUJRJHCOFEA-UHFFFAOYSA-N 2 0 186.259 -0.282 10 30 ABEERP CC(C)(S)[C@H]([NH3+])C(=O)NCC[NH3+] 206896155 572401180 /nfs/dbraw/zinc/40/11/80/572401180.db2.gz NDRCLLNLDOCKJX-RXMQYKEDSA-N 2 0 191.300 -0.903 10 30 ABEERP C[C@@H](C[NH+]1CCCC1)N/C(N)=[NH+]/O 52834522 572402344 /nfs/dbraw/zinc/40/23/44/572402344.db2.gz LRHBJYJEQLYCPS-ZETCQYMHSA-N 2 0 186.259 -0.236 10 30 ABEERP C[C@H](C[NH+]1CCCC1)N/C(N)=[NH+]/O 52834524 572402399 /nfs/dbraw/zinc/40/23/99/572402399.db2.gz LRHBJYJEQLYCPS-SSDOTTSWSA-N 2 0 186.259 -0.236 10 30 ABEERP C[NH+](C)C(C)(C)CN/C(N)=[NH+]/O 52834736 572402441 /nfs/dbraw/zinc/40/24/41/572402441.db2.gz IUZKZEJGUPBMMU-UHFFFAOYSA-N 2 0 174.248 -0.380 10 30 ABEERP N/C(NCC[NH+]1CCCCC1)=[NH+]\O 52834233 572402459 /nfs/dbraw/zinc/40/24/59/572402459.db2.gz HCJIVRRYCPJJQE-UHFFFAOYSA-N 2 0 186.259 -0.234 10 30 ABEERP C=C(C[NH3+])C[N@H+]1C[C@@H](C)[C@@H](O)C1 307245946 572406004 /nfs/dbraw/zinc/40/60/04/572406004.db2.gz WWYCPOCGJIKQIW-BDAKNGLRSA-N 2 0 170.256 -0.186 10 30 ABEERP C=C(C[NH3+])C[N@H+]1C[C@H](C)[C@H](O)C1 307245947 572417790 /nfs/dbraw/zinc/41/77/90/572417790.db2.gz WWYCPOCGJIKQIW-DTWKUNHWSA-N 2 0 170.256 -0.186 10 30 ABEERP C=C(C[NH3+])C[N@@H+]1C[C@@H](O)[C@H](C)C1 307245949 572429843 /nfs/dbraw/zinc/42/98/43/572429843.db2.gz WWYCPOCGJIKQIW-RKDXNWHRSA-N 2 0 170.256 -0.186 10 30 ABEERP C#CC[N@H+](C)CCCOCC[NH3+] 308025249 572433434 /nfs/dbraw/zinc/43/34/34/572433434.db2.gz WZMUJUJGOBYLCY-UHFFFAOYSA-N 2 0 170.256 -0.083 10 30 ABEERP C[N@H+](CCN/C(N)=[NH+]/O)C1CC1 62013224 572470326 /nfs/dbraw/zinc/47/03/26/572470326.db2.gz VJOHGMYDYMVZNK-UHFFFAOYSA-N 2 0 172.232 -0.626 10 30 ABEERP [NH3+]C/C=N/CC/C=N/CC[NH3+] 307784227 572513345 /nfs/dbraw/zinc/51/33/45/572513345.db2.gz LOCVNMJXYCESIC-ATTFBSEUSA-N 2 0 156.233 -0.565 10 30 ABEERP C=CC[NH2+]CC(=O)N(C)CCC[NH2+]C 87471688 572506744 /nfs/dbraw/zinc/50/67/44/572506744.db2.gz DMNKIXNKAAMJDW-UHFFFAOYSA-N 2 0 199.298 -0.170 10 30 ABEERP C#CCN[C@](C[NH3+])(COC)C1CC1 87494494 572513515 /nfs/dbraw/zinc/51/35/15/572513515.db2.gz DTHZBDXLNJYIDR-SNVBAGLBSA-N 2 0 182.267 -0.037 10 30 ABEERP N/C(=[NH+]/O)N1CCC[N@@H+]2CCC[C@H]2C1 62943636 572521625 /nfs/dbraw/zinc/52/16/25/572521625.db2.gz CZFPDLMCJYNGDI-QMMMGPOBSA-N 2 0 198.270 -0.140 10 30 ABEERP N/C(=[NH+]/O)N1CCC[N@@H+]2CCC[C@@H]2C1 62943635 572522442 /nfs/dbraw/zinc/52/24/42/572522442.db2.gz CZFPDLMCJYNGDI-MRVPVSSYSA-N 2 0 198.270 -0.140 10 30 ABEERP CCON=C1CNC[C@H]([NH3+])C1 307793251 572538826 /nfs/dbraw/zinc/53/88/26/572538826.db2.gz IJPDFZNDECJIND-ZCFIWIBFSA-N 2 0 157.217 -0.301 10 30 ABEERP CN(O)C(=O)[C@H]([NH3+])Cc1cnc[nH]1 238295455 572539529 /nfs/dbraw/zinc/53/95/29/572539529.db2.gz NFYSJSPVWXFHRS-ZCFIWIBFSA-N 2 0 184.199 -0.873 10 30 ABEERP CCON=C1CNC[C@@H]([NH3+])C1 307793248 572539654 /nfs/dbraw/zinc/53/96/54/572539654.db2.gz IJPDFZNDECJIND-LURJTMIESA-N 2 0 157.217 -0.301 10 30 ABEERP CN(O)C(=O)[C@@H]([NH3+])Cc1cnc[nH]1 238295335 572539723 /nfs/dbraw/zinc/53/97/23/572539723.db2.gz NFYSJSPVWXFHRS-LURJTMIESA-N 2 0 184.199 -0.873 10 30 ABEERP C=CCN1CCN2CC[NH2+]C[C@H]2C1 250536397 572552687 /nfs/dbraw/zinc/55/26/87/572552687.db2.gz YTHOBVRRHOCKFV-JTQLQIEISA-N 2 0 181.283 -0.238 10 30 ABEERP C#C[C@H](NC)[C@H]1C[N@H+]2CCCN1CC2 307592671 572597360 /nfs/dbraw/zinc/59/73/60/572597360.db2.gz FQEZWPAOGSTUMX-WDEREUQCSA-N 2 0 193.294 -0.403 10 30 ABEERP C=CCC(=O)N1CCN(C)C[C@H]1C[NH3+] 87613590 572608439 /nfs/dbraw/zinc/60/84/39/572608439.db2.gz ZEABIBNIODJWRZ-SECBINFHSA-N 2 0 197.282 -0.336 10 30 ABEERP [NH3+]CCNCC[NH2+]CCS 140808994 572609071 /nfs/dbraw/zinc/60/90/71/572609071.db2.gz MLUVOPCURXPQJL-UHFFFAOYSA-N 2 0 163.290 -0.946 10 30 ABEERP CN1CCN(CCCC#N)[C@H](C[NH3+])C1 87613811 572609459 /nfs/dbraw/zinc/60/94/59/572609459.db2.gz LZTZSDFVPWJNSB-SNVBAGLBSA-N 2 0 196.298 -0.135 10 30 ABEERP C=CCC(=O)N1CCN(C)C[C@@H]1C[NH3+] 87613591 572610496 /nfs/dbraw/zinc/61/04/96/572610496.db2.gz ZEABIBNIODJWRZ-VIFPVBQESA-N 2 0 197.282 -0.336 10 30 ABEERP [NH3+]CC/C=N\CCC[NH3+] 307848840 572615256 /nfs/dbraw/zinc/61/52/56/572615256.db2.gz VJYHSVVYZXZAOZ-UITAMQMPSA-N 2 0 129.207 -0.245 10 30 ABEERP CNC(=[NH+]N)N1CCC[N@H+](C)C[C@H]1C 234512746 572628563 /nfs/dbraw/zinc/62/85/63/572628563.db2.gz WBLLJWUPWJKULF-MRVPVSSYSA-N 2 0 199.302 -0.539 10 30 ABEERP CC#CCN(C)C[C@@H](O)C[NH3+] 307608700 572630595 /nfs/dbraw/zinc/63/05/95/572630595.db2.gz HCMPQYCXKHHSRI-QMMMGPOBSA-N 2 0 156.229 -0.739 10 30 ABEERP CC[N@H+](C)CCN/C(N)=[NH+]/O 54133790 572638149 /nfs/dbraw/zinc/63/81/49/572638149.db2.gz HXDNMGORTFNXDD-UHFFFAOYSA-N 2 0 160.221 -0.768 10 30 ABEERP C=C(C[NH3+])C[N@H+]1C[C@@H](O)C[C@@H]1C 307600319 572639727 /nfs/dbraw/zinc/63/97/27/572639727.db2.gz SHYOFXQNYIBGBT-IUCAKERBSA-N 2 0 170.256 -0.044 10 30 ABEERP C#CCN[C@]1(C[NH3+])CC[N@@H+](C)C[C@H]1C 307625245 572640438 /nfs/dbraw/zinc/64/04/38/572640438.db2.gz JHYPNCZVQTXXBR-MNOVXSKESA-N 2 0 195.310 -0.122 10 30 ABEERP C#CC[NH2+]C[C@H](C)C[NH3+] 306478909 572642468 /nfs/dbraw/zinc/64/24/68/572642468.db2.gz DOGQLZZCCPMXGG-SSDOTTSWSA-N 2 0 126.203 -0.196 10 30 ABEERP NC(=[NH2+])NCc1cccc(C[NH3+])c1 196906086 572650943 /nfs/dbraw/zinc/65/09/43/572650943.db2.gz GQWGVGFBVSFNGS-UHFFFAOYSA-N 2 0 178.239 -0.081 10 30 ABEERP C#CCN[C@@]1(C[NH3+])CC[N@@H+](C)C[C@@H]1C 307625247 572658553 /nfs/dbraw/zinc/65/85/53/572658553.db2.gz 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C=C(C)C[N@H+](C)C[C@H](O)C[NH3+] 307917404 572765904 /nfs/dbraw/zinc/76/59/04/572765904.db2.gz BUPKDECGJMDFMJ-MRVPVSSYSA-N 2 0 158.245 -0.186 10 30 ABEERP C=C(C)C[N@H+](C)C[C@@H](O)C[NH3+] 307917405 572766302 /nfs/dbraw/zinc/76/63/02/572766302.db2.gz BUPKDECGJMDFMJ-QMMMGPOBSA-N 2 0 158.245 -0.186 10 30 ABEERP C=CCNC(C[NH3+])C[NH3+] 307709115 572800206 /nfs/dbraw/zinc/80/02/06/572800206.db2.gz LFEVDKKPSZPCCM-UHFFFAOYSA-N 2 0 129.207 -0.952 10 30 ABEERP C#CCN(CCC[NH3+])CCC[NH3+] 238565085 572821574 /nfs/dbraw/zinc/82/15/74/572821574.db2.gz RKXVKHNLYCKEOK-UHFFFAOYSA-N 2 0 169.272 -0.381 10 30 ABEERP C#CCNC(=O)[C@@H]([NH3+])CCCC[NH3+] 238563047 572822592 /nfs/dbraw/zinc/82/25/92/572822592.db2.gz GZGLWSCZCMKWKA-QMMMGPOBSA-N 2 0 183.255 -0.808 10 30 ABEERP C=C[C@H](N)[C@@H]([NH3+])CC[C@@H]([NH3+])[C@@H](N)C=C 238568321 572827856 /nfs/dbraw/zinc/82/78/56/572827856.db2.gz GHZDXBYBOSCKGE-AATLWQCWSA-N 2 0 198.314 -0.552 10 30 ABEERP [NH3+]CCC1=CC(=O)C(CC[NH3+])=CC1=O 238568175 572828167 /nfs/dbraw/zinc/82/81/67/572828167.db2.gz MRMNUMIFMFHBGE-UHFFFAOYSA-N 2 0 194.234 -0.311 10 30 ABEERP N#CCCNCCC[NH2+]CCC[NH3+] 238567787 572828707 /nfs/dbraw/zinc/82/87/07/572828707.db2.gz AUXBIIHZZFNQHG-UHFFFAOYSA-N 2 0 184.287 -0.182 10 30 ABEERP C=C[C@H](N)[C@H]([NH3+])CC[C@H]([NH3+])[C@H](N)C=C 238568338 572830055 /nfs/dbraw/zinc/83/00/55/572830055.db2.gz GHZDXBYBOSCKGE-FIRGSJFUSA-N 2 0 198.314 -0.552 10 30 ABEERP C#CCCC[N@H+]1CCNC[C@@H](O)C1 306962513 572847720 /nfs/dbraw/zinc/84/77/20/572847720.db2.gz KHAHARFPGFBBHE-SNVBAGLBSA-N 2 0 182.267 -0.334 10 30 ABEERP C#C[C@@H](C)[NH2+]C[C@H]1CN2CCN1CC2 306971116 572850876 /nfs/dbraw/zinc/85/08/76/572850876.db2.gz JUCIQBXXHAPISM-MNOVXSKESA-N 2 0 193.294 -0.403 10 30 ABEERP C[NH2+]C[C@@H](O)CCN(C)CCC#N 308147289 572855579 /nfs/dbraw/zinc/85/55/79/572855579.db2.gz ZRIOIEXYPOIQNN-VIFPVBQESA-N 2 0 185.271 -0.198 10 30 ABEERP C[NH2+]C[C@H](O)CCN(C)CCC#N 308147286 572856790 /nfs/dbraw/zinc/85/67/90/572856790.db2.gz ZRIOIEXYPOIQNN-SECBINFHSA-N 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ABEERP C#CC[C@H]([NH3+])C(=O)N(C)CCC[NH2+]C 129038064 573204122 /nfs/dbraw/zinc/20/41/22/573204122.db2.gz LJVMFYBIDGTKHD-VIFPVBQESA-N 2 0 197.282 -0.595 10 30 ABEERP C#CCC[NH2+]CCN1CC[NH+](C)CC1 125896037 573210434 /nfs/dbraw/zinc/21/04/34/573210434.db2.gz ZNKYUUJOLPRDED-UHFFFAOYSA-N 2 0 195.310 -0.153 10 30 ABEERP C=CC[NH2+]C[C@@H](N)C[NH3+] 259039696 573232165 /nfs/dbraw/zinc/23/21/65/573232165.db2.gz UTAXCUSSYZZULL-LURJTMIESA-N 2 0 129.207 -0.952 10 30 ABEERP C[N@H+](CCCCC#N)C[C@H](O)C[NH3+] 393578421 573242365 /nfs/dbraw/zinc/24/23/65/573242365.db2.gz BYRDHCUHQFDLCB-SECBINFHSA-N 2 0 185.271 -0.068 10 30 ABEERP CNC(=[NH2+])NC1=[NH+]C[C@H](C)N1 238319158 573256595 /nfs/dbraw/zinc/25/65/95/573256595.db2.gz VHDWYUYTVQHRBA-BYPYZUCNSA-N 2 0 155.205 -0.922 10 30 ABEERP CNC(NC[C@H](C)C[NH+](C)C)=[NH+]N 308336287 573264565 /nfs/dbraw/zinc/26/45/65/573264565.db2.gz ODNVHKRRFDYVEK-ZETCQYMHSA-N 2 0 187.291 -0.777 10 30 ABEERP N#C[C@]1(N2CC[NH2+]CC2)CCC[NH2+]C1 86161396 573278859 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186.259 -0.284 10 30 ABEERP CN(C[C@@H]1CCC[N@@H+]1C)/C(N)=[NH+]/O 86190241 573289277 /nfs/dbraw/zinc/28/92/77/573289277.db2.gz WSGVQKKXXIKLSQ-ZETCQYMHSA-N 2 0 186.259 -0.284 10 30 ABEERP NC(=[NH2+])N=NC1C[NH+]2CCC1CC2 86218167 573317930 /nfs/dbraw/zinc/31/79/30/573317930.db2.gz NJVMEJLCJVUVGL-XFFZJAGNSA-N 2 0 181.243 -0.449 10 30 ABEERP N[NH+]=C(N)N[C@H]1CC[N@@H+]2CCC[C@@H]12 82955692 573327639 /nfs/dbraw/zinc/32/76/39/573327639.db2.gz DNNKHUHSBAORFO-BQBZGAKWSA-N 2 0 183.259 -0.999 10 30 ABEERP N[NH+]=C(N)N[C@@H]1CC[N@@H+]2CCC[C@@H]12 82955690 573327694 /nfs/dbraw/zinc/32/76/94/573327694.db2.gz DNNKHUHSBAORFO-RQJHMYQMSA-N 2 0 183.259 -0.999 10 30 ABEERP N[NH+]=C(N)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 82955739 573327339 /nfs/dbraw/zinc/32/73/39/573327339.db2.gz NFLCZTBOUPQMIL-SFYZADRCSA-N 2 0 197.286 -0.609 10 30 ABEERP N[NH+]=C(N)N1CC[C@@H]([NH+]2CCCC2)C1 82955873 573327379 /nfs/dbraw/zinc/32/73/79/573327379.db2.gz BXHPIENYTTXTEU-MRVPVSSYSA-N 2 0 197.286 -0.655 10 30 ABEERP CN(C(N)=[NH+]N)[C@H]1CCC[N@H+](C)C1 82955804 573327496 /nfs/dbraw/zinc/32/74/96/573327496.db2.gz VFYVPUGJFZTOOU-ZETCQYMHSA-N 2 0 185.275 -0.799 10 30 ABEERP N[NH+]=C(N)N1CC[C@H]([NH+]2CCCC2)C1 82955874 573327615 /nfs/dbraw/zinc/32/76/15/573327615.db2.gz BXHPIENYTTXTEU-QMMMGPOBSA-N 2 0 197.286 -0.655 10 30 ABEERP CN(C[C@@H]1CC[N@H+](C)C1)C(N)=[NH+]N 82955895 573330181 /nfs/dbraw/zinc/33/01/81/573330181.db2.gz DJGIONPYXCWLTH-SSDOTTSWSA-N 2 0 185.275 -0.942 10 30 ABEERP C[N@@H+]1CCCC[C@H]1CNC(N)=[NH+]N 82955663 573330250 /nfs/dbraw/zinc/33/02/50/573330250.db2.gz WDXINSIONINXEA-ZETCQYMHSA-N 2 0 185.275 -0.751 10 30 ABEERP CN(CC1CC[NH+](C)CC1)C(N)=[NH+]N 82955887 573330307 /nfs/dbraw/zinc/33/03/07/573330307.db2.gz WSTXPUYNPZEZGR-UHFFFAOYSA-N 2 0 199.302 -0.552 10 30 ABEERP C[NH+]1CCN(CCC#CC[NH3+])CC1 258318232 573365041 /nfs/dbraw/zinc/36/50/41/573365041.db2.gz VXRLOMZTZGPXSC-UHFFFAOYSA-N 2 0 181.283 -0.414 10 30 ABEERP C[C@H]1CN(C(N)=[NH+]N)C[C@@H]1[NH+](C)C 124231387 573377676 /nfs/dbraw/zinc/37/76/76/573377676.db2.gz YDAUGBWRHXYIBZ-BQBZGAKWSA-N 2 0 185.275 -0.943 10 30 ABEERP C[C@@H]1CN(C(N)=[NH+]N)C[C@H]1[NH+](C)C 124231484 573377901 /nfs/dbraw/zinc/37/79/01/573377901.db2.gz YDAUGBWRHXYIBZ-RNFRBKRXSA-N 2 0 185.275 -0.943 10 30 ABEERP C[C@H]1CN(C(N)=[NH+]N)C[C@H]1[NH+](C)C 124231671 573378128 /nfs/dbraw/zinc/37/81/28/573378128.db2.gz YDAUGBWRHXYIBZ-NKWVEPMBSA-N 2 0 185.275 -0.943 10 30 ABEERP C[C@@H]1CN(C(N)=[NH+]N)C[C@@H]1[NH+](C)C 124231222 573378172 /nfs/dbraw/zinc/37/81/72/573378172.db2.gz YDAUGBWRHXYIBZ-RQJHMYQMSA-N 2 0 185.275 -0.943 10 30 ABEERP [NH3+]CC#C[C@@H]1CCC[NH2+]C1 258340874 573400693 /nfs/dbraw/zinc/40/06/93/573400693.db2.gz XTVVNIVCUMVGDT-MRVPVSSYSA-N 2 0 138.214 -0.052 10 30 ABEERP [NH3+]CC#C[C@H]1CCC[NH2+]C1 258340877 573403980 /nfs/dbraw/zinc/40/39/80/573403980.db2.gz XTVVNIVCUMVGDT-QMMMGPOBSA-N 2 0 138.214 -0.052 10 30 ABEERP N#CCCCCN1CC[NH2+]C[C@@H](O)C1 308577266 573413232 /nfs/dbraw/zinc/41/32/32/573413232.db2.gz ICMPQZKGXFQNFF-SNVBAGLBSA-N 2 0 197.282 -0.054 10 30 ABEERP N#CC[C@H]1C[NH2+]CC[C@@H]1[NH3+] 258649778 573426064 /nfs/dbraw/zinc/42/60/64/573426064.db2.gz ZKFRTSFIHNPAFD-BQBZGAKWSA-N 2 0 139.202 -0.163 10 30 ABEERP N#CC[C@@H]1C[NH2+]CC[C@H]1[NH3+] 258649792 573429348 /nfs/dbraw/zinc/42/93/48/573429348.db2.gz ZKFRTSFIHNPAFD-RNFRBKRXSA-N 2 0 139.202 -0.163 10 30 ABEERP [NH3+]CCCC[C@@H]([NH3+])C=O 78341996 573433973 /nfs/dbraw/zinc/43/39/73/573433973.db2.gz YUZOKOFJOOANSW-ZCFIWIBFSA-N 2 0 130.191 -0.358 10 30 ABEERP C#C[C@@]1(O)CCC[N@@H+](CC#CC[NH3+])C1 717425931 573439793 /nfs/dbraw/zinc/43/97/93/573439793.db2.gz CVBHQCIUVUCLQK-LLVKDONJSA-N 2 0 192.262 -0.591 10 30 ABEERP C[NH2+]CC#C[C@H]1CC[NH2+]C1 258350362 573448727 /nfs/dbraw/zinc/44/87/27/573448727.db2.gz YMYDPIFMIMLOBL-QMMMGPOBSA-N 2 0 138.214 -0.181 10 30 ABEERP C[NH2+]CC#C[C@@H]1CC[NH2+]C1 258350361 573451269 /nfs/dbraw/zinc/45/12/69/573451269.db2.gz YMYDPIFMIMLOBL-MRVPVSSYSA-N 2 0 138.214 -0.181 10 30 ABEERP C[C@H]([NH2+]CC#CC[NH3+])[C@@H]1CCOC1 717426975 573452877 /nfs/dbraw/zinc/45/28/77/573452877.db2.gz OEZVINNZSJMMOY-VHSXEESVSA-N 2 0 182.267 -0.037 10 30 ABEERP C[C@H]([NH2+]CC#CC[NH3+])[C@H]1CCOC1 717426973 573454461 /nfs/dbraw/zinc/45/44/61/573454461.db2.gz OEZVINNZSJMMOY-UWVGGRQHSA-N 2 0 182.267 -0.037 10 30 ABEERP CC[C@H]1CN(CC#CC[NH3+])CC[N@@H+]1C 717448915 573479993 /nfs/dbraw/zinc/47/99/93/573479993.db2.gz NOUICWPTCCMUKT-NSHDSACASA-N 2 0 195.310 -0.026 10 30 ABEERP CCN(CC#CC[NH3+])[C@H]1CC[N@H+](C)C1 717458446 573496191 /nfs/dbraw/zinc/49/61/91/573496191.db2.gz BSEQQTPGYYFXSC-NSHDSACASA-N 2 0 195.310 -0.026 10 30 ABEERP CCN(CC#CC[NH3+])[C@@H]1CC[N@H+](C)C1 717458443 573497356 /nfs/dbraw/zinc/49/73/56/573497356.db2.gz BSEQQTPGYYFXSC-LLVKDONJSA-N 2 0 195.310 -0.026 10 30 ABEERP C[C@H]1CN(CC#CC[NH3+])C[C@@H]1[NH+](C)C 717457302 573497672 /nfs/dbraw/zinc/49/76/72/573497672.db2.gz QEWYOCBIXQAHND-QWRGUYRKSA-N 2 0 195.310 -0.170 10 30 ABEERP C[C@@H]1C[N@H+](C)CCCN1CC#CC[NH3+] 717457534 573497682 /nfs/dbraw/zinc/49/76/82/573497682.db2.gz XAAXVVQXYBGWDO-LLVKDONJSA-N 2 0 195.310 -0.026 10 30 ABEERP C[C@H]1C[N@H+](C)CCCN1CC#CC[NH3+] 717457536 573498185 /nfs/dbraw/zinc/49/81/85/573498185.db2.gz XAAXVVQXYBGWDO-NSHDSACASA-N 2 0 195.310 -0.026 10 30 ABEERP C[C@H]1CN(CC#CC[NH3+])C[C@H]1[NH+](C)C 717457303 573498534 /nfs/dbraw/zinc/49/85/34/573498534.db2.gz QEWYOCBIXQAHND-WDEREUQCSA-N 2 0 195.310 -0.170 10 30 ABEERP [NH3+]CC#CC[NH2+]C[C@H]1CCCO1 717457145 573498821 /nfs/dbraw/zinc/49/88/21/573498821.db2.gz OTJTYBRMIRHKKG-SECBINFHSA-N 2 0 168.240 -0.283 10 30 ABEERP C=C1[C@@H](C[NH3+])[C@H]1C[NH3+] 211878813 573511233 /nfs/dbraw/zinc/51/12/33/573511233.db2.gz SCOKQSCUCVSVQW-OLQVQODUSA-N 2 0 112.176 -0.294 10 30 ABEERP C#CC[N@H+](C)CCN1CCC[NH2+]CC1 130297178 573513622 /nfs/dbraw/zinc/51/36/22/573513622.db2.gz CTGDRQDRCPRNKT-UHFFFAOYSA-N 2 0 195.310 -0.153 10 30 ABEERP C#CC[N@@H+](CC)C[C@H]1COC[C@@H]1[NH3+] 130384779 573514923 /nfs/dbraw/zinc/51/49/23/573514923.db2.gz QKQPUGUGRNIDTQ-UWVGGRQHSA-N 2 0 182.267 -0.085 10 30 ABEERP C=CC[NH2+]CC1C[NH2+]C1 258722604 573515397 /nfs/dbraw/zinc/51/53/97/573515397.db2.gz LYCXEPBTXUFABP-UHFFFAOYSA-N 2 0 126.203 -0.019 10 30 ABEERP CO[C@H]1C[NH+](CC#CC[NH3+])C[C@@H]1OC 717472384 573534764 /nfs/dbraw/zinc/53/47/64/573534764.db2.gz PAUAFZFSUMXKDU-UWVGGRQHSA-N 2 0 198.266 -0.706 10 30 ABEERP CCC[N@@H+]1CCO[C@@H](C(N)=[NH+]N)C1 86654786 573538620 /nfs/dbraw/zinc/53/86/20/573538620.db2.gz AAICXBDSCILJKN-SSDOTTSWSA-N 2 0 186.259 -0.672 10 30 ABEERP C#CC[N@H+](C)CCOCC[NH3+] 130305719 573539448 /nfs/dbraw/zinc/53/94/48/573539448.db2.gz ARGYRVVLEWNADF-UHFFFAOYSA-N 2 0 156.229 -0.473 10 30 ABEERP CC(C)[N@@H+]1CCO[C@@H](C(N)=[NH+]N)C1 86655278 573539854 /nfs/dbraw/zinc/53/98/54/573539854.db2.gz FUJKWLRYNSQEMJ-SSDOTTSWSA-N 2 0 186.259 -0.674 10 30 ABEERP CC(C)[N@@H+]1CCO[C@H](C(N)=[NH+]N)C1 86655277 573541447 /nfs/dbraw/zinc/54/14/47/573541447.db2.gz FUJKWLRYNSQEMJ-ZETCQYMHSA-N 2 0 186.259 -0.674 10 30 ABEERP COCC1CC([NH2+]CC#CC[NH3+])C1 717479741 573557568 /nfs/dbraw/zinc/55/75/68/573557568.db2.gz QQPMSQSTHSWAGG-UHFFFAOYSA-N 2 0 182.267 -0.037 10 30 ABEERP N[NH+]=C(N)SCCC[NH3+] 83590254 573563928 /nfs/dbraw/zinc/56/39/28/573563928.db2.gz UGOUFHGVCVXNIP-UHFFFAOYSA-N 2 0 148.235 -0.743 10 30 ABEERP [NH3+]CC(C[NH3+])[C@H](S)CS 224355535 573571858 /nfs/dbraw/zinc/57/18/58/573571858.db2.gz DTLIKRGYWGJUEG-RXMQYKEDSA-N 2 0 166.315 -0.252 10 30 ABEERP [NH3+]CC(C[NH3+])[C@@H](S)CS 224355589 573574386 /nfs/dbraw/zinc/57/43/86/573574386.db2.gz DTLIKRGYWGJUEG-YFKPBYRVSA-N 2 0 166.315 -0.252 10 30 ABEERP C=C[C@H](N)[C@H](C)[NH3+] 145267435 573575690 /nfs/dbraw/zinc/57/56/90/573575690.db2.gz LBOVESRAUDMKSH-WHFBIAKZSA-N 2 0 100.165 -0.153 10 30 ABEERP [NH3+]CC#CC(=O)NCC[NH+]1CCCC1 717497170 573582897 /nfs/dbraw/zinc/58/28/97/573582897.db2.gz ADLHMJHSZLKXOF-UHFFFAOYSA-N 2 0 195.266 -0.840 10 30 ABEERP N[NH+]=C(N)NCC[NH+]1CCCCC1 78720730 573591108 /nfs/dbraw/zinc/59/11/08/573591108.db2.gz QMMFEFWBPLRGMZ-UHFFFAOYSA-N 2 0 185.275 -0.750 10 30 ABEERP CN(CCC#N)C(=[NH2+])NC(N)=[NH2+] 96373694 573615353 /nfs/dbraw/zinc/61/53/53/573615353.db2.gz VEXJEVRUHQDDSU-UHFFFAOYSA-N 2 0 168.204 -0.960 10 30 ABEERP COCCN(C(=[NH2+])NC(N)=[NH2+])C1CC1 215538802 573626888 /nfs/dbraw/zinc/62/68/88/573626888.db2.gz SJEVJDJCKHEKNV-UHFFFAOYSA-N 2 0 199.258 -0.695 10 30 ABEERP CC(C)N(CCC#N)C(=[NH2+])NC(N)=[NH2+] 215539055 573626700 /nfs/dbraw/zinc/62/67/00/573626700.db2.gz DKFXPHIGPHNKQN-UHFFFAOYSA-N 2 0 196.258 -0.181 10 30 ABEERP N#CCCN(C(=[NH2+])NC(N)=[NH2+])C1CC1 215540604 573630692 /nfs/dbraw/zinc/63/06/92/573630692.db2.gz NYTISQKAJLQVSM-UHFFFAOYSA-N 2 0 194.242 -0.427 10 30 ABEERP C(#C[C@H]1CC[NH2+]C1)CN1CC[NH2+]CC1 258073547 573633121 /nfs/dbraw/zinc/63/31/21/573633121.db2.gz FKKQFGUFVYHBNZ-NSHDSACASA-N 2 0 193.294 -0.496 10 30 ABEERP C[NH+](C)CCC(N)=[NH+]N 96570068 573635578 /nfs/dbraw/zinc/63/55/78/573635578.db2.gz IWYAJDDFHJDHCA-UHFFFAOYSA-N 2 0 130.195 -0.831 10 30 ABEERP C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(N)=[NH+]N 86932821 573700525 /nfs/dbraw/zinc/70/05/25/573700525.db2.gz GOFSUPCVONXHPX-JGVFFNPUSA-N 2 0 197.286 -0.657 10 30 ABEERP C[C@H]1C[N@@H+]2CCC[C@@H]2CN1/C(N)=[NH+]/O 86933443 573701012 /nfs/dbraw/zinc/70/10/12/573701012.db2.gz CRLPJCBYBWOOGX-JGVFFNPUSA-N 2 0 198.270 -0.141 10 30 ABEERP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1/C(N)=[NH+]/O 86933442 573701890 /nfs/dbraw/zinc/70/18/90/573701890.db2.gz CRLPJCBYBWOOGX-HTQZYQBOSA-N 2 0 198.270 -0.141 10 30 ABEERP CC#CCCN1CC[NH2+]CC[NH2+]CC1 238030058 573719717 /nfs/dbraw/zinc/71/97/17/573719717.db2.gz KAGCWEHWQFQQGL-UHFFFAOYSA-N 2 0 195.310 -0.105 10 30 ABEERP [NH3+]CC#C[C@@H]1CC[NH2+]C1 258107039 573729533 /nfs/dbraw/zinc/72/95/33/573729533.db2.gz HKWLZZPBTUFOCH-SSDOTTSWSA-N 2 0 124.187 -0.442 10 30 ABEERP CC(C)(O)CSC(=[NH2+])NC(N)=[NH2+] 215750566 573733142 /nfs/dbraw/zinc/73/31/42/573733142.db2.gz AETQYDKFMPXAFF-UHFFFAOYSA-N 2 0 190.272 -0.301 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])SCCCCO 215751104 573733484 /nfs/dbraw/zinc/73/34/84/573733484.db2.gz XNJBCOYIBVQYOE-UHFFFAOYSA-N 2 0 190.272 -0.300 10 30 ABEERP NC(=[NH2+])NC(=[NH2+])SCCC[NH3+] 215762610 573735877 /nfs/dbraw/zinc/73/58/77/573735877.db2.gz IZHRKHYNCMWPMQ-UHFFFAOYSA-N 3 0 175.261 -0.723 10 30 ABEERP [NH3+][C@@H](CS)[C@@H]1CC[NH2+]C1 258103554 573740996 /nfs/dbraw/zinc/74/09/96/573740996.db2.gz KMBNSISHPXHXLG-RITPCOANSA-N 2 0 146.259 -0.147 10 30 ABEERP [NH3+][C@H](CS)[C@@H]1CC[NH2+]C1 258103551 573740189 /nfs/dbraw/zinc/74/01/89/573740189.db2.gz KMBNSISHPXHXLG-PHDIDXHHSA-N 2 0 146.259 -0.147 10 30 ABEERP [NH3+][C@@H](CS)[C@H]1CC[NH2+]C1 258103558 573741075 /nfs/dbraw/zinc/74/10/75/573741075.db2.gz KMBNSISHPXHXLG-WDSKDSINSA-N 2 0 146.259 -0.147 10 30 ABEERP CC[C@@H](O)CSC(=[NH2+])NC(N)=[NH2+] 215783707 573743638 /nfs/dbraw/zinc/74/36/38/573743638.db2.gz RYNKIULUBXDNMS-SCSAIBSYSA-N 2 0 190.272 -0.301 10 30 ABEERP [NH3+][C@H](CS)[C@H]1CC[NH2+]C1 258103549 573743896 /nfs/dbraw/zinc/74/38/96/573743896.db2.gz KMBNSISHPXHXLG-NTSWFWBYSA-N 2 0 146.259 -0.147 10 30 ABEERP COCCCN(C)C(=[NH2+])NC(N)=[NH2+] 215837390 573752129 /nfs/dbraw/zinc/75/21/29/573752129.db2.gz NQOHPACHHNRROG-UHFFFAOYSA-N 2 0 187.247 -0.837 10 30 ABEERP CC[NH+]1CCC(N=NC(N)=[NH2+])CC1 84147304 573782716 /nfs/dbraw/zinc/78/27/16/573782716.db2.gz LIBSYQFALWEPDD-UHFFFAOYSA-N 2 0 183.259 -0.269 10 30 ABEERP C[NH2+]CC#CCCN1CC[NH+](C)CC1 258147067 573817656 /nfs/dbraw/zinc/81/76/56/573817656.db2.gz KDZQFDXEAUQVPA-UHFFFAOYSA-N 2 0 195.310 -0.153 10 30 ABEERP CC(C)CNC(=[NH2+])NC1=[NH+]CCN1 238155283 573836396 /nfs/dbraw/zinc/83/63/96/573836396.db2.gz WWVOQNFMUMOVBG-UHFFFAOYSA-N 2 0 183.259 -0.284 10 30 ABEERP CC(C)CN1CC[NH+]=C1NC(N)=[NH2+] 238151355 573848141 /nfs/dbraw/zinc/84/81/41/573848141.db2.gz JSGLGONANHQKMO-UHFFFAOYSA-N 2 0 183.259 -0.203 10 30 ABEERP C#CCN1CCO[C@H](CC[NH3+])C1 238552613 573881855 /nfs/dbraw/zinc/88/18/55/573881855.db2.gz JNUMBHNTIFTYII-SECBINFHSA-N 2 0 168.240 -0.331 10 30 ABEERP 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/nfs/dbraw/zinc/94/53/17/573945317.db2.gz GWVNCVDWQWGKRW-UHFFFAOYSA-N 2 0 192.226 -0.954 10 30 ABEERP C=CC[NH2+]CCC(=O)NCC[NH+](C)C 242944785 573949820 /nfs/dbraw/zinc/94/98/20/573949820.db2.gz HDPDQTMQSPTKBE-UHFFFAOYSA-N 2 0 199.298 -0.170 10 30 ABEERP N#CCCC[N@H+]1CC[C@H](C[NH3+])[C@@H](O)C1 238557407 573957005 /nfs/dbraw/zinc/95/70/05/573957005.db2.gz YACHLSJKHXFZOQ-ZJUUUORDSA-N 2 0 197.282 -0.068 10 30 ABEERP CCCNC(=[NH2+])NC1=[NH+]C[C@@H](C)N1 238229466 573973624 /nfs/dbraw/zinc/97/36/24/573973624.db2.gz PUXIDFUKMUAONA-ZCFIWIBFSA-N 2 0 183.259 -0.142 10 30 ABEERP C[N@@H+]1CCC(N=NC(N)=[NH2+])C1 82238093 573991780 /nfs/dbraw/zinc/99/17/80/573991780.db2.gz LPGZJERJFMLGRS-WEVVVXLNSA-N 2 0 155.205 -0.839 10 30 ABEERP N#C[C@H](C[NH3+])Cc1cn2c([nH+]1)NCC2 259590856 573993289 /nfs/dbraw/zinc/99/32/89/573993289.db2.gz FPOMTCLGHKOUNW-ZETCQYMHSA-N 2 0 191.238 -0.050 10 30 ABEERP C=CC[C@@H]([NH3+])C(=O)N1CCC[NH2+]CC1 128252664 574042762 /nfs/dbraw/zinc/04/27/62/574042762.db2.gz 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