smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](Cc1cccc([N+](=O)[O-])c1)Cc1cccc2ccccc21 ZINC000004986309 181185112 /nfs/dbraw/zinc/18/51/12/181185112.db2.gz JNQVZCOEIGDXQX-UHFFFAOYSA-N 1 0 306.365 4.380 50 5 DIBARO CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@@H]2[C@H]2C=CCC[C@@H]21 ZINC000106588561 194235057 /nfs/dbraw/zinc/23/50/57/194235057.db2.gz YENWMUFPFCZVBN-UJWQCDCRSA-N 1 0 306.514 4.259 50 5 biogenic DIBARO CSC[C@H]1CCC[N@@H+]([C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000253433115 563925736 /nfs/dbraw/zinc/92/57/36/563925736.db2.gz SFGNNXDNCILICZ-KBPBESRZSA-N 1 0 308.447 4.039 50 5 DIBARO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000016663105 182056564 /nfs/dbraw/zinc/05/65/64/182056564.db2.gz HABYVBGHTDDVEI-ADPSBFBKSA-N 1 0 300.402 4.263 50 5 DIBARO C[N@H+](CCc1ccc([N+](=O)[O-])cc1)Cc1ccc2ccccc2c1 ZINC000058421655 184116111 /nfs/dbraw/zinc/11/61/11/184116111.db2.gz SRZZILZIPWCOLD-UHFFFAOYSA-N 1 0 320.392 4.423 50 5 DIBARO COc1ccc(C[N@@H+]2CCC[C@H]2c2cccs2)cc1[N+](=O)[O-] ZINC000051230666 563669443 /nfs/dbraw/zinc/66/94/43/563669443.db2.gz PGEUHPPVDCQUAA-ZDUSSCGKSA-N 1 0 318.398 4.002 50 5 DIBARO C[N+]1(C[C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@@H]32)CCCCC1 ZINC000245253966 563881681 /nfs/dbraw/zinc/88/16/81/563881681.db2.gz VOCKPMDIHQHJAT-HAGHYFMRSA-N 1 0 304.498 4.301 50 5 biogenic DIBARO C[N@@+]12C[C@H]3CC=C(Cl)C[C@H]3[C@H]1c1[nH]c3ccccc3c1CC2 ZINC000252441322 563914971 /nfs/dbraw/zinc/91/49/71/563914971.db2.gz PWQAMWMJMNBVIA-IJLQGIMCSA-N 1 0 313.852 4.374 50 5 biogenic DIBARO CSC[C@@H]1CCC[N@@H+]([C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000253433117 563925739 /nfs/dbraw/zinc/92/57/39/563925739.db2.gz SFGNNXDNCILICZ-UONOGXRCSA-N 1 0 308.447 4.039 50 5 DIBARO C[N@@+]12C[C@@H]3CC=C(Cl)C[C@@H]3[C@H]1c1[nH]c3ccccc3c1CC2 ZINC000252441323 568413765 /nfs/dbraw/zinc/41/37/65/568413765.db2.gz PWQAMWMJMNBVIA-YGLHTSJXSA-N 1 0 313.852 4.374 50 5 biogenic DIBARO CC[n+]1c(/C=C/c2cccc([N+](=O)[O-])c2)ccc2ccccc21 ZINC000004792497 181152660 /nfs/dbraw/zinc/15/26/60/181152660.db2.gz XBSPLEYUROIGLK-ZRDIBKRKSA-N 1 0 305.357 4.226 50 5 DIBARO CCOc1ccc([N+](=O)[O-])cc1C[NH2+]C1CCCCCCC1 ZINC000004820572 181156589 /nfs/dbraw/zinc/15/65/89/181156589.db2.gz RHYXKVVALUUMJH-UHFFFAOYSA-N 1 0 306.406 4.196 50 5 DIBARO O=[N+]([O-])c1ccc(Cl)c(C[NH2+][C@H]2CCc3ccccc32)c1 ZINC000035368193 563866877 /nfs/dbraw/zinc/86/68/77/563866877.db2.gz ZOVPEFIUISQDNR-INIZCTEOSA-N 1 0 302.761 4.025 50 5 DIBARO Cc1[nH]c2c3ccccc3ccc2c(=O)c1C[NH+]1CCCCC1 ZINC000008700856 563949855 /nfs/dbraw/zinc/94/98/55/563949855.db2.gz PNKVJIYSCZMZRE-UHFFFAOYSA-N 1 0 306.409 4.388 50 5 DIBARO CCN(CC)c1ccc2nc3c4ccccc4c(=[NH2+])cc-3oc2c1 ZINC000004182697 181082581 /nfs/dbraw/zinc/08/25/81/181082581.db2.gz YQSIDWSTCJNDPD-UHFFFAOYSA-N 1 0 317.392 4.411 50 5 in-vitro DIBARO O=[N+]([O-])c1ccc(Cl)cc1C[N@@H+]1CCC[C@@H]2CCCC[C@@H]21 ZINC000004989034 181185851 /nfs/dbraw/zinc/18/58/51/181185851.db2.gz SOUCLYRTNZEQAC-WFASDCNBSA-N 1 0 308.809 4.403 50 5 DIBARO O=[N+]([O-])c1ccccc1-c1ccc(C[NH+]2CCCCCC2)o1 ZINC000000214704 563577947 /nfs/dbraw/zinc/57/79/47/563577947.db2.gz DXWQKJVFKPXAHE-UHFFFAOYSA-N 1 0 300.358 4.231 50 5 DIBARO CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@H]12 ZINC000169307207 563890509 /nfs/dbraw/zinc/89/05/09/563890509.db2.gz YENWMUFPFCZVBN-ZWJWXYIHSA-N 1 0 306.514 4.259 50 5 biogenic DIBARO O=[N+]([O-])c1ccc(C[NH2+]C2(c3ccc(Cl)cc3)CCC2)cc1 ZINC000089787893 563911301 /nfs/dbraw/zinc/91/13/01/563911301.db2.gz DIHIVQDGYOFNGG-UHFFFAOYSA-N 1 0 316.788 4.417 50 5 DIBARO O=[N+]([O-])c1ccccc1C[NH+]1CCC2(C=Cc3ccccc32)CC1 ZINC000000217206 1047310261 /nfs/dbraw/zinc/31/02/61/1047310261.db2.gz OCKPUGVIXBRMCB-UHFFFAOYSA-N 1 0 320.392 4.155 50 5 DIBARO CC1CC[NH+](Cc2cc(=O)oc3ccc4ccccc4c23)CC1 ZINC000005193878 181215687 /nfs/dbraw/zinc/21/56/87/181215687.db2.gz QKTSAYHGKPREBM-UHFFFAOYSA-N 1 0 307.393 4.178 50 5 DIBARO CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@@H]2[C@@H]2C=CCC[C@@H]12 ZINC000012858410 181804097 /nfs/dbraw/zinc/80/40/97/181804097.db2.gz YENWMUFPFCZVBN-UURKPOQGSA-N 1 0 306.514 4.259 50 5 biogenic DIBARO CN1CC[NH+](Cc2c3ccccc3c(Cl)c3ccccc32)CC1 ZINC000019634442 182134290 /nfs/dbraw/zinc/13/42/90/182134290.db2.gz BPRKVTDJKDPTOA-UHFFFAOYSA-N 1 0 324.855 4.394 50 5 DIBARO CC[n+]1c2cc(N)ccc2c2ccc(N)cc2c1-c1ccccc1 ZINC000000119632 563219919 /nfs/dbraw/zinc/21/99/19/563219919.db2.gz QTANTQQOYSUMLC-UHFFFAOYSA-O 1 0 314.412 4.132 50 5 world DIBARO C[C@H]1CC(C)(C)O[C@@H](C(C)(C)C[N+](C)(C)Cc2ccccc2)O1 ZINC000000238650 563232074 /nfs/dbraw/zinc/23/20/74/563232074.db2.gz YNHRDZNKRQDHKG-WMZOPIPTSA-N 1 0 320.497 4.219 50 5 DIBARO CC[NH+](CC)CCn1c2ccccc2c2nc3ccccc3nc21 ZINC000000330475 563241535 /nfs/dbraw/zinc/24/15/35/563241535.db2.gz FPWJYPHBDVQSKR-UHFFFAOYSA-N 1 0 318.424 4.080 50 5 DIBARO c1cc2ccc3ccc(C[NH+]4CCOCC4)c4ccc(c1)c2c34 ZINC000019633666 563416078 /nfs/dbraw/zinc/41/60/78/563416078.db2.gz LWHZXTWETGZAPA-UHFFFAOYSA-N 1 0 301.389 4.416 50 5 DIBARO C[N+]1(C/C=C/C(O)(c2ccccc2)c2ccccc2)CCCCC1 ZINC000001258841 563810016 /nfs/dbraw/zinc/81/00/16/563810016.db2.gz IITYWUIHIRNLCJ-LFIBNONCSA-N 1 0 322.472 4.109 50 5 DIBARO CC[N+](CC)(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000004543028 181122683 /nfs/dbraw/zinc/12/26/83/181122683.db2.gz DJANMJDTNYOHSA-UHFFFAOYSA-N 1 0 303.382 4.231 50 5 DIBARO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@H]2CCc2ccccc2)cs1 ZINC000084528477 563827681 /nfs/dbraw/zinc/82/76/81/563827681.db2.gz CVXLJGANTSMEQG-INIZCTEOSA-N 1 0 316.426 4.254 50 5 DIBARO CCN1CC[NH+](Cc2c3ccccc3cc3ccccc32)CC1 ZINC000019633009 563416442 /nfs/dbraw/zinc/41/64/42/563416442.db2.gz QYMHHDJGISJEQN-UHFFFAOYSA-N 1 0 304.437 4.131 50 5 DIBARO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000022023225 563449047 /nfs/dbraw/zinc/44/90/47/563449047.db2.gz DQBRAIRMJKBHFQ-AHKGRUIUSA-N 1 0 323.396 4.230 50 5 DIBARO CCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000100092374 563497165 /nfs/dbraw/zinc/49/71/65/563497165.db2.gz QTANTQQOYSUMLC-UHFFFAOYSA-N 1 0 313.404 4.495 50 5 in-vitro DIBARO O=[N+]([O-])c1ccccc1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000000237946 563579531 /nfs/dbraw/zinc/57/95/31/563579531.db2.gz FIVGAYJMVBFJSD-UHFFFAOYSA-N 1 0 310.397 4.050 50 5 DIBARO C[N@@+]12C[C@@H]3CC=C(Cl)C[C@H]3[C@H]1c1[nH]c3ccccc3c1CC2 ZINC000252441320 563914839 /nfs/dbraw/zinc/91/48/39/563914839.db2.gz PWQAMWMJMNBVIA-GPHCJMAUSA-N 1 0 313.852 4.374 50 5 biogenic DIBARO CC[N@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1 ZINC000252441392 563914921 /nfs/dbraw/zinc/91/49/21/563914921.db2.gz TUNLZPOPDNTGFO-HSZRJFAPSA-N 1 0 305.445 4.212 50 5 DIBARO c1ccc(-c2c3c(cc4ccccc42)C[N+]2(C3)CCOCC2)cc1 ZINC000002193476 180914619 /nfs/dbraw/zinc/91/46/19/180914619.db2.gz DUSWEPOBFNATLF-UHFFFAOYSA-N 1 0 316.424 4.367 50 5 DIBARO Cc1c2c(cc3c4ccccc4ccc13)C[N+]1(C2)CCOCC1 ZINC000002326921 180919956 /nfs/dbraw/zinc/91/99/56/180919956.db2.gz SMNQHWPIXWJYMM-UHFFFAOYSA-N 1 0 304.413 4.162 50 5 DIBARO CC[n+]1c(/C=C\c2ccc([N+](=O)[O-])cc2)ccc2ccccc21 ZINC000004530003 181120025 /nfs/dbraw/zinc/12/00/25/181120025.db2.gz IPRNYUFXUPPBRF-XFFZJAGNSA-N 1 0 305.357 4.226 50 5 DIBARO OC[C@H]1CCCC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000004987197 181185018 /nfs/dbraw/zinc/18/50/18/181185018.db2.gz GHCGUDDMBLJKFR-GOSISDBHSA-N 1 0 305.421 4.340 50 5 DIBARO Cc1ccn2c(c1)nc(-c1ccc(C)c(C)c1)c2C[N+](C)(C)C ZINC000061997476 184200633 /nfs/dbraw/zinc/20/06/33/184200633.db2.gz IPYICEFBMGZMLR-UHFFFAOYSA-N 1 0 308.449 4.133 50 5 DIBARO C[C@@H]1CC(C)(C)O[C@@H](C(C)(C)C[N+](C)(C)Cc2ccccc2)O1 ZINC000000238653 563232255 /nfs/dbraw/zinc/23/22/55/563232255.db2.gz YNHRDZNKRQDHKG-AEFFLSMTSA-N 1 0 320.497 4.219 50 5 DIBARO C[N+]1(C[C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)CCCCC1 ZINC000226844969 563870057 /nfs/dbraw/zinc/87/00/57/563870057.db2.gz VOCKPMDIHQHJAT-WCIQWLHISA-N 1 0 304.498 4.301 50 5 biogenic DIBARO CC[NH+](CC)CCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000072301758 191115763 /nfs/dbraw/zinc/11/57/63/191115763.db2.gz MRGCCQOBPRZNNO-UHFFFAOYSA-N 1 0 322.352 4.048 50 5 DIBARO CC[N+](CC)(CC)Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000004543027 181122503 /nfs/dbraw/zinc/12/25/03/181122503.db2.gz MXOUJPMLVJMYIP-UHFFFAOYSA-N 1 0 303.382 4.231 50 5 DIBARO c1ccc2c(c1)c1nc3ccccc3nc1n2C[NH+]1CCCCC1 ZINC000019988986 182174521 /nfs/dbraw/zinc/17/45/21/182174521.db2.gz OQGIXCCLPBEDOZ-UHFFFAOYSA-N 1 0 316.408 4.181 50 5 DIBARO O=[N+]([O-])c1cccc(C[N@H+]2CC=C(c3ccc(F)cc3)CC2)c1 ZINC000061707506 184184403 /nfs/dbraw/zinc/18/44/03/184184403.db2.gz VLXKKLBPHRIIRN-UHFFFAOYSA-N 1 0 312.344 4.023 50 5 DIBARO C[N+]1(C[C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@H]32)CCCCC1 ZINC000245253967 256606374 /nfs/dbraw/zinc/60/63/74/256606374.db2.gz VOCKPMDIHQHJAT-NMLBUPMWSA-N 1 0 304.498 4.301 50 5 biogenic DIBARO O=[N+]([O-])c1ccc(Cl)cc1C[N@@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000004989033 181186156 /nfs/dbraw/zinc/18/61/56/181186156.db2.gz SOUCLYRTNZEQAC-DOMZBBRYSA-N 1 0 308.809 4.403 50 5 DIBARO CC[n+]1c(/C=C/c2ccc([N+](=O)[O-])cc2)sc2ccccc21 ZINC000005008759 181189819 /nfs/dbraw/zinc/18/98/19/181189819.db2.gz KLNDPNYNNHKGLX-FMIVXFBMSA-N 1 0 311.386 4.287 50 5 DIBARO O=[N+]([O-])c1ccc(C[NH2+]CC2(c3ccccc3)CCCC2)cc1 ZINC000023550098 182363239 /nfs/dbraw/zinc/36/32/39/182363239.db2.gz ZVGRRNNDQYWPHE-UHFFFAOYSA-N 1 0 310.397 4.196 50 5 DIBARO C[N+]1(C2C3(CCCCC3)C(=O)C23CCCCC3)CCCCC1 ZINC000071786999 262518663 /nfs/dbraw/zinc/51/86/63/262518663.db2.gz NEDLHXYKJNUZPT-UHFFFAOYSA-N 1 0 304.498 4.469 50 5 DIBARO O=[N+]([O-])c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000000239727 563579886 /nfs/dbraw/zinc/57/98/86/563579886.db2.gz XMDDGLDGPJZGSI-UHFFFAOYSA-N 1 0 310.397 4.050 50 5 DIBARO C[N+]1(C)CCC(=C2c3ccsc3C(=O)Cc3ccccc32)CC1 ZINC000000521247 563663946 /nfs/dbraw/zinc/66/39/46/563663946.db2.gz OSVNJCMNBHWFAD-UHFFFAOYSA-N 1 0 324.469 4.159 50 5 DIBARO O=c1cc(C[NH+]2CCCCCC2)c2c(ccc3ccccc32)o1 ZINC000000545270 563669485 /nfs/dbraw/zinc/66/94/85/563669485.db2.gz HUNRIIUQSDZAKR-UHFFFAOYSA-N 1 0 307.393 4.322 50 5 biogenic DIBARO O=[N+]([O-])c1ccc(Cl)c(C[NH2+][C@@H]2CCc3ccccc32)c1 ZINC000035368194 563866842 /nfs/dbraw/zinc/86/68/42/563866842.db2.gz ZOVPEFIUISQDNR-MRXNPFEDSA-N 1 0 302.761 4.025 50 5 DIBARO CSC[C@@H]1CCC[N@@H+]([C@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000253433118 563925742 /nfs/dbraw/zinc/92/57/42/563925742.db2.gz SFGNNXDNCILICZ-ZIAGYGMSSA-N 1 0 308.447 4.039 50 5 DIBARO O=[N+]([O-])c1cccc(C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000004990207 181186117 /nfs/dbraw/zinc/18/61/17/181186117.db2.gz KNUMSOFBNCPLQD-UHFFFAOYSA-N 1 0 310.397 4.050 50 5 DIBARO Cc1cccn2c(C[N+](C)(C)C)c(-c3ccc(C)c(C)c3)nc12 ZINC000061997477 184200653 /nfs/dbraw/zinc/20/06/53/184200653.db2.gz HMPWAJPIBSWOCQ-UHFFFAOYSA-N 1 0 308.449 4.133 50 5 DIBARO CC(C)(C[N+](C)(C)C)[C@@H]1O[C@@H]2CCCC[C@@H]2[C@H]2C=CCC[C@H]21 ZINC000248267159 256609081 /nfs/dbraw/zinc/60/90/81/256609081.db2.gz YENWMUFPFCZVBN-FVVUREQNSA-N 1 0 306.514 4.259 50 5 biogenic DIBARO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000229981479 563375150 /nfs/dbraw/zinc/37/51/50/563375150.db2.gz HABYVBGHTDDVEI-DUUASINPSA-N 1 0 300.402 4.263 50 5 DIBARO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000229981485 563375545 /nfs/dbraw/zinc/37/55/45/563375545.db2.gz HABYVBGHTDDVEI-COXPPRJISA-N 1 0 300.402 4.263 50 5 DIBARO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000022023226 563449015 /nfs/dbraw/zinc/44/90/15/563449015.db2.gz DQBRAIRMJKBHFQ-YOCVDRLZSA-N 1 0 323.396 4.230 50 5 DIBARO CCN(Cc1ccc(Cl)s1)Cc1cccc([N+](=O)[O-])c1 ZINC000048345329 563697146 /nfs/dbraw/zinc/69/71/46/563697146.db2.gz OJPFIPYTKPEWAI-UHFFFAOYSA-N 1 0 310.806 4.332 50 5 DIBARO O=[N+]([O-])c1ccccc1C[N@H+](C1CC1)[C@H]1CCc2ccccc21 ZINC000084581878 563828158 /nfs/dbraw/zinc/82/81/58/563828158.db2.gz PBQGIRSSGVUTKI-IBGZPJMESA-N 1 0 308.381 4.247 50 5 DIBARO CC[N@@+]1(C)CCc2c(c3ccccc3n2Cc2ccccc2)C1 ZINC000252441393 563914840 /nfs/dbraw/zinc/91/48/40/563914840.db2.gz TUNLZPOPDNTGFO-QHCPKHFHSA-N 1 0 305.445 4.212 50 5 DIBARO CSC[C@H]1CCC[N@@H+]([C@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000253433116 563925715 /nfs/dbraw/zinc/92/57/15/563925715.db2.gz SFGNNXDNCILICZ-KGLIPLIRSA-N 1 0 308.447 4.039 50 5 DIBARO O=[N+]([O-])c1ccccc1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000055291928 563928326 /nfs/dbraw/zinc/92/83/26/563928326.db2.gz DOQWAEMRIKJVQB-UHFFFAOYSA-N 1 0 312.344 4.023 50 5 DIBARO CN1CCC[N@H+](Cc2c3ccccc3cc3ccccc32)CC1 ZINC000022586675 1038075002 /nfs/dbraw/zinc/07/50/02/1038075002.db2.gz FKAFEHZBVNHDKO-UHFFFAOYSA-N 1 0 304.437 4.131 50 5 DIBARO OC[C@@H]1CCCC[N@@H+]1Cc1c2ccccc2cc2ccccc21 ZINC000004987201 181184829 /nfs/dbraw/zinc/18/48/29/181184829.db2.gz GHCGUDDMBLJKFR-SFHVURJKSA-N 1 0 305.421 4.340 50 5 DIBARO C[C@H]1CC(C)(C)O[C@H](C(C)(C)C[N+](C)(C)Cc2ccccc2)O1 ZINC000000238655 563232062 /nfs/dbraw/zinc/23/20/62/563232062.db2.gz YNHRDZNKRQDHKG-FUHWJXTLSA-N 1 0 320.497 4.219 50 5 DIBARO O=[N+]([O-])c1ccc(CN2CCC(Cc3ccccc3)CC2)s1 ZINC000000207597 563577216 /nfs/dbraw/zinc/57/72/16/563577216.db2.gz LDBCMGQCYBTIMF-UHFFFAOYSA-N 1 0 316.426 4.111 50 5 DIBARO C[N@@+]12C[C@H]3CC=C(Cl)C[C@@H]3[C@H]1c1[nH]c3ccccc3c1CC2 ZINC000252441321 563914865 /nfs/dbraw/zinc/91/48/65/563914865.db2.gz PWQAMWMJMNBVIA-HYBPUGGGSA-N 1 0 313.852 4.374 50 5 biogenic DIBARO C[N+]1=C(/C=C/c2ccccc2)C(C)(C)c2cc([N+](=O)[O-])ccc21 ZINC000004200116 181084459 /nfs/dbraw/zinc/08/44/59/181084459.db2.gz BGFIKEFCTJKODG-FMIVXFBMSA-N 1 0 307.373 4.314 50 5 DIBARO O=[N+]([O-])c1ccccc1/C=C/C[N@@H+]1CCC[C@H]2CCCC[C@@H]21 ZINC000016663108 182056605 /nfs/dbraw/zinc/05/66/05/182056605.db2.gz HABYVBGHTDDVEI-OEKIROHGSA-N 1 0 300.402 4.263 50 5 DIBARO C[C@@H]1CC(C)(C)O[C@H](C(C)(C)C[N+](C)(C)Cc2ccccc2)O1 ZINC000000238656 563232017 /nfs/dbraw/zinc/23/20/17/563232017.db2.gz YNHRDZNKRQDHKG-SJLPKXTDSA-N 1 0 320.497 4.219 50 5 DIBARO O=[N+]([O-])c1ccc(Cl)cc1C[N@@H+]1CCC[C@@H]2CCCC[C@H]21 ZINC000229912620 563370694 /nfs/dbraw/zinc/37/06/94/563370694.db2.gz SOUCLYRTNZEQAC-SWLSCSKDSA-N 1 0 308.809 4.403 50 5 DIBARO CCC[N@@H+](Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)CC1CC1 ZINC000000277101 563584108 /nfs/dbraw/zinc/58/41/08/563584108.db2.gz RRDIODQLQGLGRB-UHFFFAOYSA-N 1 0 314.385 4.477 50 5 DIBARO O=[N+]([O-])c1cccc(/C=C/c2cc[n+](Cc3ccccc3)cc2)c1 ZINC000003099565 563942036 /nfs/dbraw/zinc/94/20/36/563942036.db2.gz VEYAYLWSYDFWBD-MDZDMXLPSA-N 1 0 317.368 4.101 50 5 DIBARO O=[N+]([O-])c1cccc(C[N@H+](Cc2ccco2)C2CCCC2)c1 ZINC000052077160 1042465708 /nfs/dbraw/zinc/46/57/08/1042465708.db2.gz ZQEQQDPIXYQLNP-UHFFFAOYSA-N 1 0 300.358 4.133 50 5 DIBARO C[N@H+](Cc1ccc([N+](=O)[O-])cc1)Cc1cccc2ccccc21 ZINC000004986489 181184811 /nfs/dbraw/zinc/18/48/11/181184811.db2.gz HNOXDWSRWZVESH-UHFFFAOYSA-N 1 0 306.365 4.380 50 5 DIBARO C[N+]1(C[C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@H]32)CCCCC1 ZINC000012660935 563372725 /nfs/dbraw/zinc/37/27/25/563372725.db2.gz VOCKPMDIHQHJAT-WTGUMLROSA-N 1 0 304.498 4.301 50 5 biogenic DIBARO CCN(Cc1ccc(Cl)s1)Cc1ccccc1[N+](=O)[O-] ZINC000048345355 563696932 /nfs/dbraw/zinc/69/69/32/563696932.db2.gz WJHATDUNTSUYCK-UHFFFAOYSA-N 1 0 310.806 4.332 50 5 DIBARO O=[N+]([O-])c1ccccc1C[N@H+](C1CC1)[C@@H]1CCc2ccccc21 ZINC000084581879 563828134 /nfs/dbraw/zinc/82/81/34/563828134.db2.gz PBQGIRSSGVUTKI-LJQANCHMSA-N 1 0 308.381 4.247 50 5 DIBARO C[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2ccccc21 ZINC000004521685 181119473 /nfs/dbraw/zinc/11/94/73/181119473.db2.gz RXNXLAHQOVLMIE-UHFFFAOYSA-N 1 0 314.364 4.037 50 5 in-vitro DIBARO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@@H]2CCc2ccccc2)cs1 ZINC000084528479 563827645 /nfs/dbraw/zinc/82/76/45/563827645.db2.gz CVXLJGANTSMEQG-MRXNPFEDSA-N 1 0 316.426 4.254 50 5 DIBARO O=[N+]([O-])c1ccc(OCCCCCC[NH+]2CCCCC2)cc1 ZINC000002494468 563938232 /nfs/dbraw/zinc/93/82/32/563938232.db2.gz RJKXCTZHOYBQAS-UHFFFAOYSA-N 1 0 306.406 4.020 50 5 DIBARO CCC[N+](CCC)(CCC)Cn1c2ccccc2sc1=O ZINC000000404983 180778176 /nfs/dbraw/zinc/77/81/76/180778176.db2.gz XXOPFIDNMRHCEM-UHFFFAOYSA-N 1 0 307.483 4.067 50 5 DIBARO CN1CC[NH+](Cc2ccc3ccc4cccc5ccc2c3c45)CC1 ZINC000019635159 182134190 /nfs/dbraw/zinc/13/41/90/182134190.db2.gz RTUSWPYNUDLJCK-UHFFFAOYSA-N 1 0 314.432 4.331 50 5 DIBARO O=[N+]([O-])c1cccc(C[NH2+]CC2(c3ccccc3)CCCC2)c1 ZINC000019832256 182154890 /nfs/dbraw/zinc/15/48/90/182154890.db2.gz ASYQUQXAINZKFT-UHFFFAOYSA-N 1 0 310.397 4.196 50 5 DIBARO O=[N+]([O-])c1ccc(Cl)cc1C[N@@H+]1CCC[C@H]2CCCC[C@H]21 ZINC000229912627 563370916 /nfs/dbraw/zinc/37/09/16/563370916.db2.gz SOUCLYRTNZEQAC-IUODEOHRSA-N 1 0 308.809 4.403 50 5 DIBARO O=[N+]([O-])c1ccc(C[n+]2cccc3c4ccccc4ccc32)cc1 ZINC000000346817 563589296 /nfs/dbraw/zinc/58/92/96/563589296.db2.gz DNSHMMSEARRWDC-UHFFFAOYSA-N 1 0 315.352 4.237 50 5 DIBARO c1ccc2c(c1)nc1c3ccccc3nc(C[NH+]3CCCCC3)n21 ZINC000000506154 563656842 /nfs/dbraw/zinc/65/68/42/563656842.db2.gz HWMHNDMGBOYMBQ-UHFFFAOYSA-N 1 0 316.408 4.022 50 5 DIBARO COc1ccc(C[N@@H+]2CCC[C@@H]2c2cccs2)cc1[N+](=O)[O-] ZINC000051230664 563669491 /nfs/dbraw/zinc/66/94/91/563669491.db2.gz PGEUHPPVDCQUAA-CYBMUJFWSA-N 1 0 318.398 4.002 50 5 DIBARO