smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]C[C@H]1CO[C@H](C[NH3+])CO1 104646425 573115969 /nfs/dbraw/zinc/11/59/69/573115969.db2.gz RXRXRIABMAOTMT-OLQVQODUSA-N 2 0 146.190 -1.312 50 0 AAAARP C1CN(CN2CC[NH2+]CC2)CC[NH2+]1 19321569 583359141 /nfs/dbraw/zinc/35/91/41/583359141.db2.gz LDGMDDYNAKOSMF-UHFFFAOYSA-N 2 0 184.287 -1.246 50 0 AAAARP [NH3+]CCN(CC[NH3+])N(O)N=O 17219023 136407671 /nfs/dbraw/zinc/40/76/71/136407671.db2.gz SSSAMRWEESKCPL-UHFFFAOYSA-N 2 0 164.189 -2.207 50 0 AAAARP NCC(=O)C[NH3+] 1558643 342947048 /nfs/dbraw/zinc/94/70/48/342947048.db2.gz RSBQFKJVGZVGFM-UHFFFAOYSA-N 2 0 88.110 -1.527 50 0 in-vitro AAAARP C[NH+]1CCN(C[C@H](O)C[NH3+])CC1 19685137 343058193 /nfs/dbraw/zinc/05/81/93/343058193.db2.gz WOXWEGSDODHEHK-MRVPVSSYSA-N 2 0 173.260 -1.447 50 0 AAAARP CN1CC[NH2+]C[C@@H]1C[NH3+] 39095724 343198600 /nfs/dbraw/zinc/19/86/00/343198600.db2.gz QVRTZAUDSGLLQY-LURJTMIESA-N 2 0 129.207 -1.151 50 0 in-vitro AAAARP C[NH+](C)C[C@@H](O)CN1CC[NH2+]CC1 39115227 343201629 /nfs/dbraw/zinc/20/16/29/343201629.db2.gz XKRGAJNKRIMNGG-SECBINFHSA-N 2 0 187.287 -1.186 50 0 in-vitro AAAARP C[C@H]([NH3+])C(=O)NCC[NH3+] 40832322 343223092 /nfs/dbraw/zinc/22/30/92/343223092.db2.gz OSQSUDBBOWHAHA-BYPYZUCNSA-N 2 0 131.179 -1.592 50 0 AAAARP C1CN(C2C[NH2+]C2)CC[NH2+]1 23891108 166093931 /nfs/dbraw/zinc/09/39/31/166093931.db2.gz YOFQVUAASHWECH-UHFFFAOYSA-N 2 0 141.218 -1.137 50 0 AAAARP C1CN(CCN2CC[NH2+]CC2)CC[NH2+]1 19313639 166096370 /nfs/dbraw/zinc/09/63/70/166096370.db2.gz XDHVNMPVLPEHND-UHFFFAOYSA-N 2 0 198.314 -1.203 50 0 AAAARP C1NCC23C[NH2+]CC12C[NH2+]C3 75540387 166109734 /nfs/dbraw/zinc/10/97/34/166109734.db2.gz KXKUWHXOPDYYCQ-UHFFFAOYSA-N 2 0 153.229 -1.231 50 0 AAAARP CN(CC[NH3+])CC[NH3+] 22028704 167878599 /nfs/dbraw/zinc/87/85/99/167878599.db2.gz HYSQEYLBJYFNMH-UHFFFAOYSA-N 2 0 117.196 -1.164 50 0 in-vitro AAAARP C[NH2+]C[C@@H](O)CN1CC[NH+](C)CC1 19685184 168004544 /nfs/dbraw/zinc/00/45/44/168004544.db2.gz VCDXYRUOTHQYNM-SECBINFHSA-N 2 0 187.287 -1.186 50 0 in-vitro AAAARP C[NH2+]C[C@@H](O)C[NH3+] 34165484 168005697 /nfs/dbraw/zinc/00/56/97/168005697.db2.gz KLYMOBVXBBPTGW-BYPYZUCNSA-N 2 0 104.153 -1.475 50 0 in-vitro AAAARP C[NH2+]C[C@H](O)C[NH3+] 34165483 168010779 /nfs/dbraw/zinc/01/07/79/168010779.db2.gz KLYMOBVXBBPTGW-SCSAIBSYSA-N 2 0 104.153 -1.475 50 0 in-vitro AAAARP C[NH2+]C[C@H](O)CN1CC[NH+](C)CC1 19685185 168010851 /nfs/dbraw/zinc/01/08/51/168010851.db2.gz VCDXYRUOTHQYNM-VIFPVBQESA-N 2 0 187.287 -1.186 50 0 in-vitro AAAARP COC(=O)C(C[NH3+])C[NH3+] 77031869 168080040 /nfs/dbraw/zinc/08/00/40/168080040.db2.gz FECXFRRSZGZESE-UHFFFAOYSA-N 2 0 132.163 -1.307 50 0 in-vitro AAAARP COC(C[NH3+])C[NH3+] 66033380 168140925 /nfs/dbraw/zinc/14/09/25/168140925.db2.gz JMORBWICMBFECY-UHFFFAOYSA-N 2 0 104.153 -1.081 50 0 in-vitro AAAARP C[C@@H]([NH3+])C(=O)NCC[NH3+] 40832323 168358034 /nfs/dbraw/zinc/35/80/34/168358034.db2.gz OSQSUDBBOWHAHA-SCSAIBSYSA-N 2 0 131.179 -1.592 50 0 AAAARP NC(=[NH2+])NCCCCNC(N)=[NH2+] 1529581 169137325 /nfs/dbraw/zinc/13/73/25/169137325.db2.gz HGMDNMBBCKDWTQ-UHFFFAOYSA-N 2 0 172.236 -1.267 50 0 biogenic,in-vitro AAAARP NC(=[NH2+])NCCC[C@@H]([NH3+])C(N)=O 2020171 169137352 /nfs/dbraw/zinc/13/73/52/169137352.db2.gz ULEBESPCVWBNIF-SCSAIBSYSA-N 2 0 173.220 -1.938 50 0 in-vitro AAAARP NC(=[NH2+])NCCC[C@H]([NH3+])C(N)=O 1737947 169137770 /nfs/dbraw/zinc/13/77/70/169137770.db2.gz ULEBESPCVWBNIF-BYPYZUCNSA-N 2 0 173.220 -1.938 50 0 in-vivo AAAARP NC(=[NH2+])N1CC[NH2+]CC1 2585910 169137857 /nfs/dbraw/zinc/13/78/57/169137857.db2.gz ZTWBXCGKRKUYSY-UHFFFAOYSA-N 2 0 128.179 -1.215 50 0 in-vitro AAAARP NC(=[NH2+])NC(N)=[NH2+] 4097424 169138494 /nfs/dbraw/zinc/13/84/94/169138494.db2.gz XNCOSPRUTUOJCJ-UHFFFAOYSA-N 2 0 101.113 -1.637 50 0 world AAAARP NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1 5955080 169159311 /nfs/dbraw/zinc/15/93/11/169159311.db2.gz UMMQVDUMUMBTAV-YFKPBYRVSA-N 2 0 154.173 -1.235 50 0 in-vitro AAAARP [NH3+]CC(=O)N1CC[NH2+]CC1 2528759 169174427 /nfs/dbraw/zinc/17/44/27/169174427.db2.gz HICOHQNXBHNIFZ-UHFFFAOYSA-N 2 0 143.190 -1.623 50 0 in-vitro AAAARP [NH3+]CCC1(O)C[NH2+]C1 85923898 169178823 /nfs/dbraw/zinc/17/88/23/169178823.db2.gz MMSRGBOXMVSUGD-UHFFFAOYSA-N 2 0 116.164 -1.331 50 0 in-vitro AAAARP N[C@@H](CCCC[NH3+])C(=O)OCC[NH3+] 83428674 169181787 /nfs/dbraw/zinc/18/17/87/169181787.db2.gz RHMJDCIYQZFNMK-ZETCQYMHSA-N 3 0 189.259 -1.055 50 0 AAAARP N[C@H](CCCC[NH3+])C(=O)OCC[NH3+] 5113186 169182115 /nfs/dbraw/zinc/18/21/15/169182115.db2.gz RHMJDCIYQZFNMK-SSDOTTSWSA-N 2 0 189.259 -1.055 50 0 AAAARP [NH3+]CCCN1CC[NH+](CCO)CC1 19365484 169182429 /nfs/dbraw/zinc/18/24/29/169182429.db2.gz BQQVEASFNMRTBA-UHFFFAOYSA-N 2 0 187.287 -1.055 50 0 AAAARP [NH3+]CCC[NH+](CCO)CCO 1586448 169182926 /nfs/dbraw/zinc/18/29/26/169182926.db2.gz FKJVYOFPTRGCSP-UHFFFAOYSA-N 2 0 162.233 -1.378 50 0 in-vitro AAAARP [NH3+]CCCNCC[NH3+] 19368906 169183171 /nfs/dbraw/zinc/18/31/71/169183171.db2.gz DTSDBGVDESRKKD-UHFFFAOYSA-N 2 0 117.196 -1.117 50 0 in-vitro AAAARP [NH3+]CCC[NH2+]CCO 1704448 169183353 /nfs/dbraw/zinc/18/33/53/169183353.db2.gz GHKSKVKCKMGRDU-UHFFFAOYSA-N 2 0 118.180 -1.083 50 0 AAAARP [NH3+]CCCNCC[NH2+]CCC[NH3+] 19366676 169183911 /nfs/dbraw/zinc/18/39/11/169183911.db2.gz RXFCIXRFAJRBSG-UHFFFAOYSA-N 3 0 174.292 -1.137 50 0 in-vitro AAAARP [NH3+]CCN(CC[NH3+])CC[NH3+] 5828664 169186897 /nfs/dbraw/zinc/18/68/97/169186897.db2.gz MBYLVOKEDDQJDY-UHFFFAOYSA-N 3 0 146.238 -1.836 50 0 in-vitro AAAARP [NH3+]CCN(CC[NH3+])N(O)N=O 3870869 169187283 /nfs/dbraw/zinc/18/72/83/169187283.db2.gz HMRRJTFDJAVRMR-UHFFFAOYSA-N 2 0 163.181 -1.507 50 0 in-vitro AAAARP [NH3+]CCN1CC[NH+](CCO)CC1 19794280 169188092 /nfs/dbraw/zinc/18/80/92/169188092.db2.gz YISZZNVEUSLMJR-UHFFFAOYSA-N 2 0 173.260 -1.445 50 0 in-vitro AAAARP [NH3+]CCN1CCN(CC[NH3+])CC1 19735256 169188347 /nfs/dbraw/zinc/18/83/47/169188347.db2.gz PAOXFRSJRCGJLV-UHFFFAOYSA-N 2 0 172.276 -1.479 50 0 in-vitro AAAARP [NH3+]CCN1CC[NH2+]CC1 19230120 169188988 /nfs/dbraw/zinc/18/89/88/169188988.db2.gz IMUDHTPIFIBORV-UHFFFAOYSA-N 2 0 129.207 -1.150 50 0 AAAARP [NH3+]CCNCCNCC[NH3+] 19364225 169189692 /nfs/dbraw/zinc/18/96/92/169189692.db2.gz VILCJCGEZXAXTO-UHFFFAOYSA-N 2 0 146.238 -1.917 50 0 endogenous,fda AAAARP [NH3+]CCNS(=O)(=O)NCC[NH3+] 71765967 169189841 /nfs/dbraw/zinc/18/98/41/169189841.db2.gz SJQKCGWGUWMVCK-UHFFFAOYSA-N 2 0 182.249 -2.672 50 0 AAAARP NCC[NH2+]CCCNCC[NH3+] 19364631 169190535 /nfs/dbraw/zinc/19/05/35/169190535.db2.gz UWMHHZFHBCYGCV-UHFFFAOYSA-N 2 0 160.265 -1.527 50 0 in-vitro AAAARP [NH3+]CCNCC[NH3+] 19230152 169191061 /nfs/dbraw/zinc/19/10/61/169191061.db2.gz RPNUMPOLZDHAAY-UHFFFAOYSA-N 2 0 103.169 -1.507 50 0 endogenous,in-man AAAARP [NH3+]CCNCC[NH2+]CCNCC[NH3+] 19363537 169191305 /nfs/dbraw/zinc/19/13/05/169191305.db2.gz FAGUFWYHJQFNRV-UHFFFAOYSA-N 3 0 189.307 -2.327 50 0 endogenous,fda AAAARP [NH3+]CCOCC[NH3+] 1587409 169191598 /nfs/dbraw/zinc/19/15/98/169191598.db2.gz GXVUZYLYWKWJIM-UHFFFAOYSA-N 2 0 104.153 -1.080 50 0 in-vitro AAAARP [NH3+]CCOCCOCCOCC[NH3+] 1845532 169192163 /nfs/dbraw/zinc/19/21/63/169192163.db2.gz NIQFAJBKEHPUAM-UHFFFAOYSA-N 2 0 192.259 -1.046 50 0 in-vitro AAAARP [NH3+]CCS(=O)(=O)CC[NH3+] 44236548 169192198 /nfs/dbraw/zinc/19/21/98/169192198.db2.gz RORNWUHWEYNMLS-UHFFFAOYSA-N 2 0 152.219 -1.681 50 0 in-vitro AAAARP [NH3+]CCOCCOCC[NH3+] 1651868 169192300 /nfs/dbraw/zinc/19/23/00/169192300.db2.gz IWBOPFCKHIJFMS-UHFFFAOYSA-N 2 0 148.206 -1.063 50 0 in-vitro AAAARP [NH3+]CCc1nnc2n1CC[NH2+]CC2 91410661 169200913 /nfs/dbraw/zinc/20/09/13/169200913.db2.gz VLQIDZRAQCXZSQ-UHFFFAOYSA-N 2 0 181.243 -1.075 50 0 AAAARP [NH3+]C[C@@H]1CC[NH2+]C[C@@H]1O 95743434 169208516 /nfs/dbraw/zinc/20/85/16/169208516.db2.gz RQEXJRROGBIXMM-WDSKDSINSA-N 2 0 130.191 -1.085 50 0 AAAARP [NH3+]C[C@@H]1CC[NH2+]C[C@H]1O 95743101 169208519 /nfs/dbraw/zinc/20/85/19/169208519.db2.gz RQEXJRROGBIXMM-NTSWFWBYSA-N 2 0 130.191 -1.085 50 0 in-vitro AAAARP [NH3+]C[C@@H]1C[NH+]2CCN1CC2 34751107 169209780 /nfs/dbraw/zinc/20/97/80/169209780.db2.gz XFLLSEJNVPFMEF-SSDOTTSWSA-N 2 0 141.218 -1.055 50 0 in-vitro AAAARP [NH3+]C[C@H](O)[C@H](O)C[NH3+] 2384201 169213803 /nfs/dbraw/zinc/21/38/03/169213803.db2.gz HYXRUUHQXNAFAJ-ZXZARUISSA-N 2 0 120.152 -2.374 50 0 AAAARP NNc1nc(NN)[nH+]c(NN)[nH+]1 4530618 169238732 /nfs/dbraw/zinc/23/87/32/169238732.db2.gz CZGWDPMDAIPURF-UHFFFAOYSA-N 2 0 171.168 -2.272 50 0 AAAARP [NH3+][C@@H]1CC[NH2+]C[C@@H]1O 95725619 169254000 /nfs/dbraw/zinc/25/40/00/169254000.db2.gz UVBKPWNFXFUDOU-UHNVWZDZSA-N 2 0 116.164 -1.332 50 0 AAAARP [NH3+][C@@H]1CC[NH2+]C[C@H]1O 95725620 169254416 /nfs/dbraw/zinc/25/44/16/169254416.db2.gz UVBKPWNFXFUDOU-RFZPGFLSSA-N 2 0 116.164 -1.332 50 0 AAAARP N[C@@H]1COC[C@H]1[NH3+] 34241161 169256651 /nfs/dbraw/zinc/25/66/51/169256651.db2.gz VPSJSRRUXSUNFA-QWWZWVQMSA-N 2 0 102.137 -1.329 50 0 in-vitro AAAARP N[C@H]1C[NH2+]C[C@H]1N 39365683 169276469 /nfs/dbraw/zinc/27/64/69/169276469.db2.gz WCOQAGPRGRKKLM-ZXZARUISSA-N 2 0 101.153 -1.756 50 0 in-vitro AAAARP [NH3+][C@H]1CO[C@@H]2[C@@H]([NH3+])CO[C@H]12 35572483 169277207 /nfs/dbraw/zinc/27/72/07/169277207.db2.gz XHQWSUCHPAVLNQ-UNTFVMJOSA-N 2 0 144.174 -1.561 50 0 AAAARP [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O 100068225 169277925 /nfs/dbraw/zinc/27/79/25/169277925.db2.gz DTFAJAKTSMLKAT-JDCCYXBGSA-N 2 0 162.189 -2.873 50 0 in-vitro AAAARP O=C(N1CC[NH2+]CC1)N1CC[NH2+]CC1 34142277 169325742 /nfs/dbraw/zinc/32/57/42/169325742.db2.gz WKSZAWDBMJQRKJ-UHFFFAOYSA-N 2 0 198.270 -1.083 50 0 AAAARP [NH3+]C[C@H]1C[NH+]2CCN1CC2 34751106 169217631 /nfs/dbraw/zinc/21/76/31/169217631.db2.gz XFLLSEJNVPFMEF-ZETCQYMHSA-N 2 0 141.218 -1.055 50 0 in-vitro AAAARP [NH3+]CC(O)C[NH3+] 1693258 171000754 /nfs/dbraw/zinc/00/07/54/171000754.db2.gz UYBWIEGTWASWSR-UHFFFAOYSA-N 2 0 90.126 -1.735 50 0 in-vitro,metabolite AAAARP [NH3+]CCC(=O)C[NH3+] 1690288 171000818 /nfs/dbraw/zinc/00/08/18/171000818.db2.gz ODANWMOQWMHGCY-UHFFFAOYSA-N 2 0 102.137 -1.137 50 0 AAAARP [NH3+]CC(C[NH3+])(CO)CO 1851479 171003429 /nfs/dbraw/zinc/00/34/29/171003429.db2.gz GYVXJNQPQQGGCZ-UHFFFAOYSA-N 2 0 134.179 -2.125 50 0 in-vitro AAAARP [NH3+]CCC(=O)N1CC[NH2+]CC1 2528760 171007060 /nfs/dbraw/zinc/00/70/60/171007060.db2.gz KIPRVSOTALWIDV-UHFFFAOYSA-N 2 0 157.217 -1.233 50 0 in-vitro AAAARP [NH3+]C[C@@H]1O[C@H](O)[C@H]([NH3+])[C@@H](O)[C@@H]1O 5830452 171018435 /nfs/dbraw/zinc/01/84/35/171018435.db2.gz SQTHUUHOUPJYLK-BSQWINAVSA-N 2 0 178.188 -3.289 50 0 in-vitro AAAARP NC(C[NH3+])C[NH3+] 5830289 171018447 /nfs/dbraw/zinc/01/84/47/171018447.db2.gz PZZICILSCNDOKK-UHFFFAOYSA-N 2 0 89.142 -1.769 50 0 AAAARP C1C[NH2+]CCNCC[NH2+]CCN1 5850273 171018844 /nfs/dbraw/zinc/01/88/44/171018844.db2.gz QBPPRVHXOZRESW-UHFFFAOYSA-N 2 0 172.276 -1.642 50 0 biogenic,in-vitro AAAARP C[NH+](C)CC(=O)N1CC[NH2+]CC1 19685367 171035490 /nfs/dbraw/zinc/03/54/90/171035490.db2.gz JJQYLNCTJNLITN-UHFFFAOYSA-N 2 0 171.244 -1.020 50 0 in-vitro AAAARP C1C[NH2+]CCOCC[NH2+]CCN1 19942866 171036792 /nfs/dbraw/zinc/03/67/92/171036792.db2.gz NLINGGCQUVARNS-UHFFFAOYSA-N 2 0 173.260 -1.215 50 0 AAAARP C1CNCC[NH2+]CCNCC[NH2+]C1 22859349 171043371 /nfs/dbraw/zinc/04/33/71/171043371.db2.gz LADZJJOUGVGJHM-UHFFFAOYSA-N 2 0 186.303 -1.252 50 0 AAAARP NCC(C[NH3+])(C[NH3+])CO 34370327 171055129 /nfs/dbraw/zinc/05/51/29/171055129.db2.gz VMQAGVBDNJCBSQ-UHFFFAOYSA-N 2 0 133.195 -2.159 50 0 AAAARP [NH3+]CC1(C[NH3+])COC1 60120547 171102205 /nfs/dbraw/zinc/10/22/05/171102205.db2.gz UOLJQFVDVUKOSG-UHFFFAOYSA-N 2 0 116.164 -1.080 50 0 in-vitro AAAARP CN(C)C(=[NH2+])NC(N)=[NH2+] 12859773 171215875 /nfs/dbraw/zinc/21/58/75/171215875.db2.gz XZWYZXLIPXDOLR-UHFFFAOYSA-N 2 0 129.167 -1.034 50 0 fda AAAARP C[NH+](C)CCNC(=O)C[NH3+] 1704465 342960674 /nfs/dbraw/zinc/96/06/74/342960674.db2.gz RAPLOFPMGSYVQW-UHFFFAOYSA-N 2 0 145.206 -1.377 50 0 in-vitro AAAARP CC(CN)(C[NH3+])C[NH3+] 2570186 342977603 /nfs/dbraw/zinc/97/76/03/342977603.db2.gz UGDSCHVVUPHIFM-UHFFFAOYSA-N 2 0 117.196 -1.131 50 0 AAAARP C[NH2+]CC(=O)N1CCN(C)CC1 3454554 342982453 /nfs/dbraw/zinc/98/24/53/342982453.db2.gz CKRGUQFETZTMME-UHFFFAOYSA-N 2 0 171.244 -1.020 50 0 in-vitro AAAARP C[NH+](C)C[C@@H](O)C[NH3+] 19255181 343052089 /nfs/dbraw/zinc/05/20/89/343052089.db2.gz QIDAFVGPTLOALB-YFKPBYRVSA-N 2 0 118.180 -1.132 50 0 in-vitro AAAARP C[NH+](C)C[C@H](O)C[NH3+] 19255182 343052203 /nfs/dbraw/zinc/05/22/03/343052203.db2.gz QIDAFVGPTLOALB-RXMQYKEDSA-N 2 0 118.180 -1.132 50 0 in-vitro AAAARP [NH3+]C12CN3CN(C1)CC([NH3+])(C3)C2 19300018 343052848 /nfs/dbraw/zinc/05/28/48/343052848.db2.gz WHNWNKNDJKMPBL-UHFFFAOYSA-N 2 0 168.244 -1.626 50 0 AAAARP C[NH2+]CC(=O)NCC[NH+](C)C 19503824 343056674 /nfs/dbraw/zinc/05/66/74/343056674.db2.gz NLCSJVHTLNDBLJ-UHFFFAOYSA-N 2 0 159.233 -1.116 50 0 AAAARP C[NH+]1CCN(C[C@@H](O)C[NH3+])CC1 19685136 343058014 /nfs/dbraw/zinc/05/80/14/343058014.db2.gz WOXWEGSDODHEHK-QMMMGPOBSA-N 2 0 173.260 -1.447 50 0 AAAARP C[NH2+]CCN(CC[NH2+]C)CC[NH2+]C 22028840 343077823 /nfs/dbraw/zinc/07/78/23/343077823.db2.gz GMLHUKQBMDKQBD-UHFFFAOYSA-N 3 0 188.319 -1.053 50 0 AAAARP CN1CC[NH2+]C[C@H]1C[NH3+] 39095726 343198495 /nfs/dbraw/zinc/19/84/95/343198495.db2.gz QVRTZAUDSGLLQY-ZCFIWIBFSA-N 2 0 129.207 -1.151 50 0 in-vitro AAAARP C[NH+](C)C[C@H](O)CN1CC[NH2+]CC1 39115226 343201613 /nfs/dbraw/zinc/20/16/13/343201613.db2.gz XKRGAJNKRIMNGG-VIFPVBQESA-N 2 0 187.287 -1.186 50 0 in-vitro AAAARP CN1CC2([NH3+])CN(C)CC([NH3+])(C1)C2 85699396 343646458 /nfs/dbraw/zinc/64/64/58/343646458.db2.gz MEYJKXLVEFGYIA-UHFFFAOYSA-N 2 0 184.287 -1.338 50 0 AAAARP CN1CCN(C(=[NH2+])NC(N)=[NH2+])CC1 96837589 343701371 /nfs/dbraw/zinc/70/13/71/343701371.db2.gz ZGISTEMQWYSJHP-UHFFFAOYSA-N 2 0 184.247 -1.348 50 0 in-vitro AAAARP [NH3+]C[C@@H]1O[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H]1O 101132655 343722730 /nfs/dbraw/zinc/72/27/30/343722730.db2.gz SQTHUUHOUPJYLK-KGJVWPDLSA-N 2 0 178.188 -3.289 50 0 AAAARP COC(=O)C12C[NH2+]CC1C[NH2+]C2 238375799 344803937 /nfs/dbraw/zinc/80/39/37/344803937.db2.gz LJYYKLODHHRSNM-UHFFFAOYSA-N 2 0 170.212 -1.032 50 0 AAAARP OCC12C[NH2+]CC1C[NH2+]C2 601012585 346918762 /nfs/dbraw/zinc/91/87/62/346918762.db2.gz OSAJOJGUIQKBQS-UHFFFAOYSA-N 2 0 142.202 -1.212 50 0 AAAARP OCC[NH2+]CCC[NH2+]CCO 1695037 351294829 /nfs/dbraw/zinc/29/48/29/351294829.db2.gz XDSBMMZQOKZFQI-UHFFFAOYSA-N 2 0 162.233 -1.460 50 0 AAAARP OCC[NH+]1CCN([C@@H]2CC[NH2+]C2)CC1 31994382 351424179 /nfs/dbraw/zinc/42/41/79/351424179.db2.gz NZLODVFFYHMFMB-SNVBAGLBSA-N 2 0 199.298 -1.042 50 0 in-vitro AAAARP OCC[NH+]1CCN([C@H]2CC[NH2+]C2)CC1 31994385 351424550 /nfs/dbraw/zinc/42/45/50/351424550.db2.gz NZLODVFFYHMFMB-JTQLQIEISA-N 2 0 199.298 -1.042 50 0 in-vitro AAAARP OC1C[NH2+]CCC[NH2+]C1 90715812 351665365 /nfs/dbraw/zinc/66/53/65/351665365.db2.gz MUYXNXKXYREFLV-UHFFFAOYSA-N 2 0 130.191 -1.070 50 0 in-vitro AAAARP [NH3+]C[C@@H]1O[C@H](O)[C@H]([NH3+])[C@H](O)[C@H]1O 257346570 351849268 /nfs/dbraw/zinc/84/92/68/351849268.db2.gz SQTHUUHOUPJYLK-GNFDWLABSA-N 2 0 178.188 -3.289 50 0 AAAARP [NH3+]C[C@@H]1O[C@H](O)[C@H]([NH3+])[C@@H](O)[C@H]1O 257346571 351849376 /nfs/dbraw/zinc/84/93/76/351849376.db2.gz SQTHUUHOUPJYLK-ZSNZIGRDSA-N 2 0 178.188 -3.289 50 0 AAAARP [NH3+]C[C@H]1CO[C@@H]2[C@@H](C[NH3+])CO[C@H]12 306704094 1224272172 /nfs/dbraw/zinc/27/21/72/1224272172.db2.gz JAPJNENUHJRFCL-RULNZFCNSA-N 2 0 172.228 -1.066 50 0 AAAARP [NH3+]C[C@@H](O)CNC(=O)[C@H]1CCC[NH2+]1 1342236635 1170445090 /nfs/dbraw/zinc/44/50/90/1170445090.db2.gz QFZBXILWGSSVFR-RNFRBKRXSA-N 2 0 187.243 -1.826 50 0 AAAARP [NH3+]C[C@H](O)CNC(=O)[C@H]1CCC[NH2+]1 1342236634 1170445593 /nfs/dbraw/zinc/44/55/93/1170445593.db2.gz QFZBXILWGSSVFR-NKWVEPMBSA-N 2 0 187.243 -1.826 50 0 AAAARP