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@H]1CCCc2ccc([N+](=O)[O-])cc21 38875021 537831678 /nfs/dbraw/zinc/83/16/78/537831678.db2.gz ASDSSALPMXLNCA-JTQLQIEISA-N 1 0 192.218 1.931 20 5 ADBDRO [NH3+][C@@H]1CCCc2c1cccc2[N+](=O)[O-] 95786763 537944936 /nfs/dbraw/zinc/94/49/36/537944936.db2.gz CFQUNEMTUSTEBY-SECBINFHSA-N 1 0 192.218 1.931 20 5 ADBDRO [NH3+][C@H]1CCCc2c1cccc2[N+](=O)[O-] 95786708 537946508 /nfs/dbraw/zinc/94/65/08/537946508.db2.gz CFQUNEMTUSTEBY-VIFPVBQESA-N 1 0 192.218 1.931 20 5 ADBDRO C[C@H]1CCC[C@H]1[NH2+]CC[N+](=O)[O-] 1119768304 757802139 /nfs/dbraw/zinc/80/21/39/757802139.db2.gz JOTSZBGSFSJZGE-JGVFFNPUSA-N 1 0 172.228 1.041 20 5 ADBDRO C[C@@H]1CCC[C@@H]1[NH2+]CC[N+](=O)[O-] 1119768305 757803205 /nfs/dbraw/zinc/80/32/05/757803205.db2.gz JOTSZBGSFSJZGE-SFYZADRCSA-N 1 0 172.228 1.041 20 5 ADBDRO C[C@@H]1CCC[C@H]1[NH2+]CC[N+](=O)[O-] 1119768130 757803518 /nfs/dbraw/zinc/80/35/18/757803518.db2.gz JOTSZBGSFSJZGE-HTQZYQBOSA-N 1 0 172.228 1.041 20 5 ADBDRO C[C@H]1CCC[C@@H]1[NH2+]CC[N+](=O)[O-] 1119768306 757803585 /nfs/dbraw/zinc/80/35/85/757803585.db2.gz JOTSZBGSFSJZGE-YUMQZZPRSA-N 1 0 172.228 1.041 20 5 ADBDRO CCC1(C[NH2+]CC[N+](=O)[O-])CCC1 1120489686 757809192 /nfs/dbraw/zinc/80/91/92/757809192.db2.gz VTYCPOOCWDVBLA-UHFFFAOYSA-N 1 0 186.255 1.433 20 5 ADBDRO O=[N+]([O-])CC[NH2+]C1CC2(CCC2)C1 1120595391 757814316 /nfs/dbraw/zinc/81/43/16/757814316.db2.gz CTVBICBLIIPMCS-UHFFFAOYSA-N 1 0 184.239 1.185 20 5 ADBDRO C[N@H+](CC[N+](=O)[O-])C1CCCCC1 308472866 673931265 /nfs/dbraw/zinc/93/12/65/673931265.db2.gz LEPOUZSWWVECDE-UHFFFAOYSA-N 1 0 186.255 1.528 20 5 ADBDRO CCC[NH+](CCC)CC[N+](=O)[O-] 307999744 673944058 /nfs/dbraw/zinc/94/40/58/673944058.db2.gz YQEMUWHLJANVPN-UHFFFAOYSA-N 1 0 174.244 1.385 20 5 ADBDRO CCCC[C@@H](C)[N@H+](C)CC[N+](=O)[O-] 930526914 674053481 /nfs/dbraw/zinc/05/34/81/674053481.db2.gz UIBNKDJEYFHZNZ-SECBINFHSA-N 1 0 188.271 1.774 20 5 ADBDRO O=[N+]([O-])CC[NH+](C1CCC1)C1CCC1 930556081 674053628 /nfs/dbraw/zinc/05/36/28/674053628.db2.gz JKLVSMCXEHZICS-UHFFFAOYSA-N 1 0 198.266 1.670 20 5 ADBDRO CCCC[C@H](C)[N@H+](C)CC[N+](=O)[O-] 930526915 674052882 /nfs/dbraw/zinc/05/28/82/674052882.db2.gz UIBNKDJEYFHZNZ-VIFPVBQESA-N 1 0 188.271 1.774 20 5 ADBDRO CC1(C)CC[C@H]1[NH2+]CC[N+](=O)[O-] 930632135 674054448 /nfs/dbraw/zinc/05/44/48/674054448.db2.gz XENDJFUDRJZUQC-SSDOTTSWSA-N 1 0 172.228 1.041 20 5 ADBDRO CC1(C)CC[C@@H]1[NH2+]CC[N+](=O)[O-] 930632137 674054648 /nfs/dbraw/zinc/05/46/48/674054648.db2.gz XENDJFUDRJZUQC-ZETCQYMHSA-N 1 0 172.228 1.041 20 5 ADBDRO CCC1([NH2+]CC[N+](=O)[O-])CCCC1 930608667 674054878 /nfs/dbraw/zinc/05/48/78/674054878.db2.gz SXQXATMYHZSRNA-UHFFFAOYSA-N 1 0 186.255 1.576 20 5 ADBDRO O=[N+]([O-])CC[NH+]1CCCCCC1 199220878 674058099 /nfs/dbraw/zinc/05/80/99/674058099.db2.gz OYBIRSODOKWYBT-UHFFFAOYSA-N 1 0 172.228 1.139 20 5 ADBDRO C[C@H]1CCCC[N@H+](CC[N+](=O)[O-])C1 1262262533 1170127740 /nfs/dbraw/zinc/12/77/40/1170127740.db2.gz PZQWGRPUPBANNQ-VIFPVBQESA-N 1 0 186.255 1.385 20 5 ADBDRO C[C@@H]1CCCC[N@H+](CC[N+](=O)[O-])C1 1262262532 1170128826 /nfs/dbraw/zinc/12/88/26/1170128826.db2.gz PZQWGRPUPBANNQ-SECBINFHSA-N 1 0 186.255 1.385 20 5 ADBDRO C[N@H+](CC[N+](=O)[O-])C[C@H]1CC=CCC1 1332835173 1170314848 /nfs/dbraw/zinc/31/48/48/1170314848.db2.gz GUKXXCMZHWXYOI-JTQLQIEISA-N 1 0 198.266 1.551 20 5 ADBDRO C[C@@H](NCC[N+](=O)[O-])c1ccccn1 1332850338 1170315161 /nfs/dbraw/zinc/31/51/61/1170315161.db2.gz XKURPPKMFNJSSD-MRVPVSSYSA-N 1 0 195.222 1.009 20 5 ADBDRO C[N@H+](CC[N+](=O)[O-])C[C@@H]1CC=CCC1 1332835175 1170315183 /nfs/dbraw/zinc/31/51/83/1170315183.db2.gz GUKXXCMZHWXYOI-SNVBAGLBSA-N 1 0 198.266 1.551 20 5 ADBDRO CC1(C)C[N@H+](CC[N+](=O)[O-])C1(C)C 1333118748 1170318315 /nfs/dbraw/zinc/31/83/15/1170318315.db2.gz PITWGZPRMCBYDB-UHFFFAOYSA-N 1 0 186.255 1.384 20 5 ADBDRO O=[N+]([O-])CC[N@@H+]1CCCC12CCC2 1333487606 1170326546 /nfs/dbraw/zinc/32/65/46/1170326546.db2.gz XZWIPUXVLHKMDT-UHFFFAOYSA-N 1 0 184.239 1.282 20 5 ADBDRO CC[C@H]1[C@@H](C)CC[N@@H+]1CC[N+](=O)[O-] 1334094422 1170336693 /nfs/dbraw/zinc/33/66/93/1170336693.db2.gz VGYGAJBMARLGCB-IUCAKERBSA-N 1 0 186.255 1.384 20 5 ADBDRO CC[C@@H]1[C@@H](C)CC[N@@H+]1CC[N+](=O)[O-] 1334094421 1170337329 /nfs/dbraw/zinc/33/73/29/1170337329.db2.gz VGYGAJBMARLGCB-DTWKUNHWSA-N 1 0 186.255 1.384 20 5 ADBDRO CC[C@@H]1[C@H](C)CC[N@@H+]1CC[N+](=O)[O-] 1334094423 1170337544 /nfs/dbraw/zinc/33/75/44/1170337544.db2.gz VGYGAJBMARLGCB-RKDXNWHRSA-N 1 0 186.255 1.384 20 5 ADBDRO CC[C@H]1[C@H](C)CC[N@@H+]1CC[N+](=O)[O-] 1334094420 1170339478 /nfs/dbraw/zinc/33/94/78/1170339478.db2.gz VGYGAJBMARLGCB-BDAKNGLRSA-N 1 0 186.255 1.384 20 5 ADBDRO C[C@H](CC(C)(C)C)[NH2+]CC[N+](=O)[O-] 1335440130 1170357432 /nfs/dbraw/zinc/35/74/32/1170357432.db2.gz KNFCQHNIVZKWOB-MRVPVSSYSA-N 1 0 188.271 1.677 20 5 ADBDRO C[C@@H](CC(C)(C)C)[NH2+]CC[N+](=O)[O-] 1335440131 1170357490 /nfs/dbraw/zinc/35/74/90/1170357490.db2.gz KNFCQHNIVZKWOB-QMMMGPOBSA-N 1 0 188.271 1.677 20 5 ADBDRO CC[N@H+](CC[N+](=O)[O-])C(C)(C)C 1336021858 1170365256 /nfs/dbraw/zinc/36/52/56/1170365256.db2.gz OJMUISIDTYFWNW-UHFFFAOYSA-N 1 0 174.244 1.384 20 5 ADBDRO O=[N+]([O-])CC[NH2+][C@@H]1C[C@H]1C1CCC1 1336840088 1170384557 /nfs/dbraw/zinc/38/45/57/1170384557.db2.gz QYUYVGIFNIYEAR-DTWKUNHWSA-N 1 0 184.239 1.041 20 5 ADBDRO CC[C@@H]1CCC[C@@H]1[NH2+]CC[N+](=O)[O-] 1337777028 1170401146 /nfs/dbraw/zinc/40/11/46/1170401146.db2.gz DTICYLZWFYMMJV-BDAKNGLRSA-N 1 0 186.255 1.431 20 5 ADBDRO CC[C@H]1CCC[C@H]1[NH2+]CC[N+](=O)[O-] 1337777029 1170401321 /nfs/dbraw/zinc/40/13/21/1170401321.db2.gz DTICYLZWFYMMJV-DTWKUNHWSA-N 1 0 186.255 1.431 20 5 ADBDRO CC[C@H]1CCC[C@@H]1[NH2+]CC[N+](=O)[O-] 1337777030 1170401449 /nfs/dbraw/zinc/40/14/49/1170401449.db2.gz DTICYLZWFYMMJV-IUCAKERBSA-N 1 0 186.255 1.431 20 5 ADBDRO CC[C@@H]1CCC[C@H]1[NH2+]CC[N+](=O)[O-] 1337777031 1170402035 /nfs/dbraw/zinc/40/20/35/1170402035.db2.gz DTICYLZWFYMMJV-RKDXNWHRSA-N 1 0 186.255 1.431 20 5 ADBDRO Cc1[nH+]c(C)n(CC[N+](=O)[O-])c1C 1343427525 1170458128 /nfs/dbraw/zinc/45/81/28/1170458128.db2.gz OXFSADRHEJMSNF-UHFFFAOYSA-N 1 0 183.211 1.085 20 5 ADBDRO CC1(C)C([NH2+]CC[N+](=O)[O-])C1(C)C 1353328475 1170536835 /nfs/dbraw/zinc/53/68/35/1170536835.db2.gz NPJARFNNMMBJPD-UHFFFAOYSA-N 1 0 186.255 1.287 20 5 ADBDRO O=[N+]([O-])CC[NH2+][C@H]1CCC[C@@H](F)C1 1353363814 1170537258 /nfs/dbraw/zinc/53/72/58/1170537258.db2.gz KSBTZMWAFFLSNI-SFYZADRCSA-N 1 0 190.218 1.133 20 5 ADBDRO O=[N+]([O-])CC[NH2+][C@@H]1CCC[C@@H](F)C1 1353363812 1170537925 /nfs/dbraw/zinc/53/79/25/1170537925.db2.gz KSBTZMWAFFLSNI-HTQZYQBOSA-N 1 0 190.218 1.133 20 5 ADBDRO O=[N+]([O-])CC[NH2+][C@@H]1CCC[C@H](F)C1 1353363813 1170538310 /nfs/dbraw/zinc/53/83/10/1170538310.db2.gz KSBTZMWAFFLSNI-JGVFFNPUSA-N 1 0 190.218 1.133 20 5 ADBDRO O=[N+]([O-])CC[NH2+][C@H]1CCC[C@H](F)C1 1353363815 1170538344 /nfs/dbraw/zinc/53/83/44/1170538344.db2.gz KSBTZMWAFFLSNI-YUMQZZPRSA-N 1 0 190.218 1.133 20 5 ADBDRO CC1(C)CCC[C@@H]1[NH2+]CC[N+](=O)[O-] 1354677274 1170549508 /nfs/dbraw/zinc/54/95/08/1170549508.db2.gz XDHPKCVFTROSFZ-QMMMGPOBSA-N 1 0 186.255 1.431 20 5 ADBDRO CC1(C)CCC[C@H]1[NH2+]CC[N+](=O)[O-] 1354677272 1170551177 /nfs/dbraw/zinc/55/11/77/1170551177.db2.gz XDHPKCVFTROSFZ-MRVPVSSYSA-N 1 0 186.255 1.431 20 5 ADBDRO C[N@H+](CC[N+](=O)[O-])C1CCCC1 307976542 572328140 /nfs/dbraw/zinc/32/81/40/572328140.db2.gz LPGLLECNHYEJML-UHFFFAOYSA-N 1 0 172.228 1.138 20 5 ADBDRO CC[C@@H](C)[C@H](C)[NH2+]CC[N+](=O)[O-] 308068299 572585555 /nfs/dbraw/zinc/58/55/55/572585555.db2.gz ZWPQYDPQJSGZLU-SFYZADRCSA-N 1 0 174.244 1.287 20 5 ADBDRO CC[C@H](C)[C@@H](C)[NH2+]CC[N+](=O)[O-] 308068298 572586375 /nfs/dbraw/zinc/58/63/75/572586375.db2.gz ZWPQYDPQJSGZLU-JGVFFNPUSA-N 1 0 174.244 1.287 20 5 ADBDRO CC[C@H](C)[C@H](C)[NH2+]CC[N+](=O)[O-] 308068300 572587625 /nfs/dbraw/zinc/58/76/25/572587625.db2.gz ZWPQYDPQJSGZLU-YUMQZZPRSA-N 1 0 174.244 1.287 20 5 ADBDRO CC[C@@H](C)[C@@H](C)[NH2+]CC[N+](=O)[O-] 308068297 572589321 /nfs/dbraw/zinc/58/93/21/572589321.db2.gz ZWPQYDPQJSGZLU-HTQZYQBOSA-N 1 0 174.244 1.287 20 5 ADBDRO CC[C@H]1CCC[N@H+](CC[N+](=O)[O-])C1 308240032 573057121 /nfs/dbraw/zinc/05/71/21/573057121.db2.gz SFWZMGONMDAUDJ-VIFPVBQESA-N 1 0 186.255 1.385 20 5 ADBDRO C[C@@H]1CCCC[C@H]1[NH2+]CC[N+](=O)[O-] 308273793 573116570 /nfs/dbraw/zinc/11/65/70/573116570.db2.gz UFZULFYPVVDPSD-RKDXNWHRSA-N 1 0 186.255 1.431 20 5 ADBDRO C[C@@H]1CCCC[C@@H]1[NH2+]CC[N+](=O)[O-] 308273790 573118601 /nfs/dbraw/zinc/11/86/01/573118601.db2.gz UFZULFYPVVDPSD-BDAKNGLRSA-N 1 0 186.255 1.431 20 5 ADBDRO C[C@H]1CCCC[C@H]1[NH2+]CC[N+](=O)[O-] 308273791 573119744 /nfs/dbraw/zinc/11/97/44/573119744.db2.gz UFZULFYPVVDPSD-DTWKUNHWSA-N 1 0 186.255 1.431 20 5 ADBDRO C[C@@H]([N@H+](C)CC[N+](=O)[O-])C1(C)CC1 308345235 573336169 /nfs/dbraw/zinc/33/61/69/573336169.db2.gz UVJISPPDBGHYGQ-MRVPVSSYSA-N 1 0 186.255 1.384 20 5 ADBDRO CCC[C@@H](C)[NH2+]CC[N+](=O)[O-] 899860937 582563889 /nfs/dbraw/zinc/56/38/89/582563889.db2.gz VWQGAYXTOAJPIF-SSDOTTSWSA-N 1 0 160.217 1.041 20 5 ADBDRO CC(C)CC[C@@H](C)[NH2+]CC[N+](=O)[O-] 899859611 582563942 /nfs/dbraw/zinc/56/39/42/582563942.db2.gz LFHMEOJQADQQSX-SECBINFHSA-N 1 0 188.271 1.677 20 5 ADBDRO Cc1ccccc1C[NH2+]CC[N+](=O)[O-] 899861221 582563970 /nfs/dbraw/zinc/56/39/70/582563970.db2.gz XPYJKWQNSACXMV-UHFFFAOYSA-N 1 0 194.234 1.361 20 5 ADBDRO CCC[C@H](C)[NH2+]CC[N+](=O)[O-] 899861072 582563295 /nfs/dbraw/zinc/56/32/95/582563295.db2.gz VWQGAYXTOAJPIF-ZETCQYMHSA-N 1 0 160.217 1.041 20 5 ADBDRO O=[N+]([O-])CC[NH2+]Cc1cccs1 899859648 582563342 /nfs/dbraw/zinc/56/33/42/582563342.db2.gz LSGYYCMGANNHAJ-UHFFFAOYSA-N 1 0 186.236 1.114 20 5 ADBDRO O=[N+]([O-])CC[NH2+]CCC1=CCCCC1 899859467 582563480 /nfs/dbraw/zinc/56/34/80/582563480.db2.gz KDNWZLBXTQFCJC-UHFFFAOYSA-N 1 0 198.266 1.743 20 5 ADBDRO O=[N+]([O-])CC[NH2+]Cc1ccc(F)cc1 899861378 582563629 /nfs/dbraw/zinc/56/36/29/582563629.db2.gz ZGCYQYKMMYJVEO-UHFFFAOYSA-N 1 0 198.197 1.192 20 5 ADBDRO CC(C)CC[C@H](C)[NH2+]CC[N+](=O)[O-] 899859612 582563671 /nfs/dbraw/zinc/56/36/71/582563671.db2.gz LFHMEOJQADQQSX-VIFPVBQESA-N 1 0 188.271 1.677 20 5 ADBDRO Cc1ccc(C[NH2+]CC[N+](=O)[O-])cc1 899859669 582563759 /nfs/dbraw/zinc/56/37/59/582563759.db2.gz MAEBGFQTAVYSCJ-UHFFFAOYSA-N 1 0 194.234 1.361 20 5 ADBDRO O=[N+]([O-])CC[NH2+]C1CCCCCC1 899855918 582563844 /nfs/dbraw/zinc/56/38/44/582563844.db2.gz NMUUBLWDAQQPJD-UHFFFAOYSA-N 1 0 186.255 1.576 20 5 ADBDRO CC(C)CCC[NH2+]CC[N+](=O)[O-] 899866100 582564283 /nfs/dbraw/zinc/56/42/83/582564283.db2.gz LSNWOAYZEGQBLY-UHFFFAOYSA-N 1 0 174.244 1.289 20 5 ADBDRO C[C@H]1CCC[C@H]([NH2+]CC[N+](=O)[O-])C1 899869952 582564369 /nfs/dbraw/zinc/56/43/69/582564369.db2.gz KKPAXYZQFGWIQY-IUCAKERBSA-N 1 0 186.255 1.431 20 5 ADBDRO C[C@@H]1CCC[C@@H]([NH2+]CC[N+](=O)[O-])C1 899869954 582564389 /nfs/dbraw/zinc/56/43/89/582564389.db2.gz KKPAXYZQFGWIQY-RKDXNWHRSA-N 1 0 186.255 1.431 20 5 ADBDRO CCCCC[C@@H](C)[NH2+]CC[N+](=O)[O-] 899856991 582564440 /nfs/dbraw/zinc/56/44/40/582564440.db2.gz ZYWUBCQWYNNLFW-SECBINFHSA-N 1 0 188.271 1.822 20 5 ADBDRO O=[N+]([O-])CC[NH2+]Cc1cccc(F)c1 899869340 582564463 /nfs/dbraw/zinc/56/44/63/582564463.db2.gz CRTWEEIFKQBFGC-UHFFFAOYSA-N 1 0 198.197 1.192 20 5 ADBDRO CCC(CC)[NH2+]CC[N+](=O)[O-] 899856089 582564533 /nfs/dbraw/zinc/56/45/33/582564533.db2.gz PKFVQPHTCUZVLW-UHFFFAOYSA-N 1 0 160.217 1.041 20 5 ADBDRO CCCCC[C@H](C)[NH2+]CC[N+](=O)[O-] 899856992 582564587 /nfs/dbraw/zinc/56/45/87/582564587.db2.gz ZYWUBCQWYNNLFW-VIFPVBQESA-N 1 0 188.271 1.822 20 5 ADBDRO O=[N+]([O-])CC[NH2+]CC1CCCC1 899871618 582564672 /nfs/dbraw/zinc/56/46/72/582564672.db2.gz TWNXAYVLCLCDGP-UHFFFAOYSA-N 1 0 172.228 1.043 20 5 ADBDRO Cc1cccc(C[NH2+]CC[N+](=O)[O-])c1 899867407 582564776 /nfs/dbraw/zinc/56/47/76/582564776.db2.gz VWNGBOMKUQVVCG-UHFFFAOYSA-N 1 0 194.234 1.361 20 5 ADBDRO O=[N+]([O-])CC[NH+]1CC(C2CCCC2)C1 899885187 582564859 /nfs/dbraw/zinc/56/48/59/582564859.db2.gz INPYDDGDWSSKSR-UHFFFAOYSA-N 1 0 198.266 1.385 20 5 ADBDRO C[C@@H]1CCC[C@H]([NH2+]CC[N+](=O)[O-])C1 899869950 582564952 /nfs/dbraw/zinc/56/49/52/582564952.db2.gz KKPAXYZQFGWIQY-BDAKNGLRSA-N 1 0 186.255 1.431 20 5 ADBDRO CCCCC[NH2+]CC[N+](=O)[O-] 899856302 582564975 /nfs/dbraw/zinc/56/49/75/582564975.db2.gz RIQJQGIIUQQTGF-UHFFFAOYSA-N 1 0 160.217 1.043 20 5 ADBDRO C[C@H]1CCC[C@@H]([NH2+]CC[N+](=O)[O-])C1 899869951 582565001 /nfs/dbraw/zinc/56/50/01/582565001.db2.gz KKPAXYZQFGWIQY-DTWKUNHWSA-N 1 0 186.255 1.431 20 5 ADBDRO O=[N+]([O-])CC[NH2+]Cc1ccsc1 899872292 582565017 /nfs/dbraw/zinc/56/50/17/582565017.db2.gz ZUFSZUGACOXWDI-UHFFFAOYSA-N 1 0 186.236 1.114 20 5 ADBDRO O=[N+]([O-])CC[NH2+]CCCC1CCC1 899891810 582565357 /nfs/dbraw/zinc/56/53/57/582565357.db2.gz LWTWEPQQLLJROE-UHFFFAOYSA-N 1 0 186.255 1.433 20 5 ADBDRO O=[N+]([O-])CC[NH2+]CCCC1CC1 899892380 582565390 /nfs/dbraw/zinc/56/53/90/582565390.db2.gz XJLQOMUTHSIJKE-UHFFFAOYSA-N 1 0 172.228 1.043 20 5 ADBDRO CC(C)(C)CCC[NH2+]CC[N+](=O)[O-] 905133318 582643042 /nfs/dbraw/zinc/64/30/42/582643042.db2.gz KCEZLYFYWXGVCD-UHFFFAOYSA-N 1 0 188.271 1.679 20 5 ADBDRO C[C@@H](Cc1ccco1)[NH2+]CC[N+](=O)[O-] 905033764 582641272 /nfs/dbraw/zinc/64/12/72/582641272.db2.gz HXBVTLOSCLGJDD-QMMMGPOBSA-N 1 0 198.222 1.077 20 5 ADBDRO C[C@H](Cc1ccco1)[NH2+]CC[N+](=O)[O-] 905033763 582641406 /nfs/dbraw/zinc/64/14/06/582641406.db2.gz HXBVTLOSCLGJDD-MRVPVSSYSA-N 1 0 198.222 1.077 20 5 ADBDRO O=[N+]([O-])CC[NH2+]C[C@H]1CC=CCC1 905066717 582642081 /nfs/dbraw/zinc/64/20/81/582642081.db2.gz VLCNIVRYKNKHIJ-VIFPVBQESA-N 1 0 184.239 1.209 20 5 ADBDRO C[C@H]1CC[C@H]([NH2+]CC[N+](=O)[O-])CC1 905102421 582642100 /nfs/dbraw/zinc/64/21/00/582642100.db2.gz SYPLVDUFRVLURV-KYZUINATSA-N 1 0 186.255 1.431 20 5 ADBDRO CC1(C[NH2+]CC[N+](=O)[O-])CCCC1 905105212 582642204 /nfs/dbraw/zinc/64/22/04/582642204.db2.gz JRLBHZULEDMFMF-UHFFFAOYSA-N 1 0 186.255 1.433 20 5 ADBDRO O=[N+]([O-])CC[NH2+]C[C@@H]1CC=CCC1 905066716 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