smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N(C)C)nc3)no2)c([O-])c1 ZINC000035426306 204205782 /nfs/dbraw/zinc/20/57/82/204205782.db2.gz LDOWDZYOGVPBFQ-KRWDZBQOSA-N -1 3 395.463 3.249 40 10 biogenic,in-vitro GGCBHM COc1ccc(N2CCN(C3=NC(=O)/C(=C/c4ccccc4[O-])S3)CC2)cc1 ZINC000009189190 204302326 /nfs/dbraw/zinc/30/23/26/204302326.db2.gz DRCJCOCCDSURHS-RGEXLXHISA-N -1 3 395.484 3.193 40 10 GGCBHM O=C([N-]N1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S)c1cccnc1 ZINC000020010446 204697480 /nfs/dbraw/zinc/69/74/80/204697480.db2.gz IQGZCIZRIPUMOR-QPEQYQDCSA-N -1 3 393.852 3.420 40 10 GGCBHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(N2CCCC2)cc1 ZINC000049740458 205130647 /nfs/dbraw/zinc/13/06/47/205130647.db2.gz PVXZXUHGLPJXLN-UHFFFAOYSA-N -1 3 380.897 3.427 40 10 GGCBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccccc1 ZINC000112123963 533321515 /nfs/dbraw/zinc/32/15/15/533321515.db2.gz CXABXZKTZUMHAC-UYRXBGFRSA-N -1 3 394.387 3.247 40 10 GGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)S1 ZINC000409025803 526697253 /nfs/dbraw/zinc/69/72/53/526697253.db2.gz XBZCWTPEVRDGSJ-YVLHZVERSA-N -1 3 397.412 3.280 40 10 GGCBHM COC(=O)C=c1[n-]n(-c2ccccc2Cl)c(=O)c1=C(C)NCc1ccccn1 ZINC000019894257 570227813 /nfs/dbraw/zinc/22/78/13/570227813.db2.gz VXKABQWDAVPRNP-UYRXBGFRSA-N -1 3 398.850 3.065 40 10 GGCBHM CCOC(=O)N1CCN([C@H](c2cccnc2)c2ccc3cccnc3c2[O-])CC1 ZINC000019681933 570544328 /nfs/dbraw/zinc/54/43/28/570544328.db2.gz GGKDGGOBULIRBB-HXUWFJFHSA-N -1 3 392.459 3.199 40 10 GGCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000005851068 209123286 /nfs/dbraw/zinc/12/32/86/209123286.db2.gz PTOJFFRHURENIX-LICLKQGHSA-N -1 3 397.412 3.280 40 10 GGCBHM O=C([N-]N1C(=O)/C(=C/c2ccc3ncccc3c2)SC1=S)c1cccnc1 ZINC000054361084 209112246 /nfs/dbraw/zinc/11/22/46/209112246.db2.gz BGKHVJSQAJINKN-YBEGLDIGSA-N -1 3 392.465 3.176 40 10 GGCBHM COC(=O)c1[n-]c2ccccc2c1/N=N/N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000016042056 207071529 /nfs/dbraw/zinc/07/15/29/207071529.db2.gz IXWNPEOFLGJGLY-WGZLRRDASA-N -1 3 391.431 3.234 40 10 GGCBHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NC1CCCCC1 ZINC000112121803 533321418 /nfs/dbraw/zinc/32/14/18/533321418.db2.gz XCMVPAMXWFFNTG-ZHZULCJRSA-N -1 3 385.464 3.157 40 10 GGCBHM COc1ccc(N2CCN(c3nc(-c4ccc(Cl)cc4)cc(=O)[n-]3)CC2)cc1 ZINC000014606939 136201490 /nfs/dbraw/zinc/20/14/90/136201490.db2.gz OBUUXGODUPJHHJ-UHFFFAOYSA-N -1 3 396.878 3.426 40 10 GGCBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408533776 528149893 /nfs/dbraw/zinc/14/98/93/528149893.db2.gz PCMRFHHJDSCDLF-PTNGSMBKSA-N -1 3 390.447 3.361 40 10 GGCBHM CCCCNC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC ZINC000112122013 528450023 /nfs/dbraw/zinc/45/00/23/528450023.db2.gz RDSUOLXDYNCKIU-ATVHPVEESA-N -1 3 386.477 3.226 40 10 GGCBHM COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000006348215 564223067 /nfs/dbraw/zinc/22/30/67/564223067.db2.gz VAPZADRQVDSCEG-ZSOIEALJSA-N -1 3 394.265 3.483 40 10 GGCBHM O=C1N=C(N2CCN(c3ccc(F)cc3)CC2)S/C1=C\c1ccccc1[O-] ZINC000006345758 570477351 /nfs/dbraw/zinc/47/73/51/570477351.db2.gz NNDYTXHNQVFOHN-AQTBWJFISA-N -1 3 383.448 3.324 40 10 GGCBHM COc1ccc(N2CCN(C3=NC(=O)/C(=C/c4ccc([O-])cc4)S3)CC2)cc1 ZINC000009188204 570551236 /nfs/dbraw/zinc/55/12/36/570551236.db2.gz VUDIOPWGVOPXPY-RGEXLXHISA-N -1 3 395.484 3.193 40 10 GGCBHM Cc1csc2c1nc1n(c2=O)CCN(Cc2cc(Cl)ccc2[O-])CC1 ZINC000019240301 210236262 /nfs/dbraw/zinc/23/62/62/210236262.db2.gz OCISJWJFPDCIKJ-UHFFFAOYSA-N -1 3 375.881 3.184 40 10 GGCBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc(N2CCCCC2)cc1 ZINC000013668237 210075080 /nfs/dbraw/zinc/07/50/80/210075080.db2.gz OKYTTZPHVLHSJF-UHFFFAOYSA-N -1 3 375.450 3.064 40 10 GGCBHM CN(Cc1cc(CC2(NCc3ccccc3[O-])COC2)no1)Cc1ccccc1 ZINC000067898129 210328969 /nfs/dbraw/zinc/32/89/69/210328969.db2.gz SUENATOCJWVQGZ-UHFFFAOYSA-N -1 3 393.487 3.114 40 10 biogenic,in-vitro GGCBHM CCOC(=O)N1CCN([C@@H](c2cccnc2)c2ccc3cccnc3c2[O-])CC1 ZINC000019681931 210281670 /nfs/dbraw/zinc/28/16/70/210281670.db2.gz GGKDGGOBULIRBB-FQEVSTJZSA-N -1 3 392.459 3.199 40 10 GGCBHM COc1cccc(/C=C2\SC([N-]C(C)=O)=NC2=O)c1OCc1ccccc1 ZINC000408972321 533387456 /nfs/dbraw/zinc/38/74/56/533387456.db2.gz ANDZVFWLMXZADN-BOPFTXTBSA-N -1 3 382.441 3.381 40 10 GGCBHM COc1ccc(C(=O)Oc2ccc(/C=C3\SC([N-]C(C)=O)=NC3=O)cc2)cc1 ZINC000408753491 533352958 /nfs/dbraw/zinc/35/29/58/533352958.db2.gz JCEOHPCJMQFFJD-BOPFTXTBSA-N -1 3 396.424 3.021 40 10 GGCBHM COc1ccc(N2CCN(c3nc(-c4ccccc4Cl)cc(=O)[n-]3)CC2)cc1 ZINC000014608489 136201747 /nfs/dbraw/zinc/20/17/47/136201747.db2.gz PPYGGQDZLBAWAQ-UHFFFAOYSA-N -1 3 396.878 3.426 40 10 GGCBHM O=C([O-])C[C@@H]1CC[N@H+](Cc2ccccc2[O-])C[C@@H]1Cc1nc2ccccc2[nH]1 ZINC000514289503 560032300 /nfs/dbraw/zinc/03/23/00/560032300.db2.gz MTAHIUUTXKNSNS-RDJZCZTQSA-N -1 3 379.460 3.424 40 10 biogenic,in-vitro GGCBHM O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccccc2[O-])C[C@@H]1Cc1nc2ccccc2[nH]1 ZINC000514289503 560032301 /nfs/dbraw/zinc/03/23/01/560032301.db2.gz MTAHIUUTXKNSNS-RDJZCZTQSA-N -1 3 379.460 3.424 40 10 biogenic,in-vitro GGCBHM COc1ccc(-c2cc(CC3(NCc4ccc(OC)cc4[O-])COC3)no2)cc1 ZINC000072321955 560076399 /nfs/dbraw/zinc/07/63/99/560076399.db2.gz AUIAZGYZMCTKPV-UHFFFAOYSA-N -1 3 396.443 3.166 40 10 biogenic,in-vitro GGCBHM O=C([N-]N1C(=O)/C(=C\c2cccnc2)SC1=S)c1ccccc1Cl ZINC000005128945 564213229 /nfs/dbraw/zinc/21/32/29/564213229.db2.gz JGSGNJFMHFRFTB-MDWZMJQESA-N -1 3 375.862 3.281 40 10 GGCBHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(SC(N)=[NH2+])c([O-])cc2C)c(C)c1 ZINC000005516240 564217822 /nfs/dbraw/zinc/21/78/22/564217822.db2.gz HZNQQISHRBNTHP-UHFFFAOYSA-N -1 3 379.507 3.412 40 10 GGCBHM COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000006348211 564223158 /nfs/dbraw/zinc/22/31/58/564223158.db2.gz KUVNUKULENJGSH-JYRVWZFOSA-N -1 3 380.238 3.236 40 10 GGCBHM CN1N=C(C(=O)N[C@@H](c2ccccc2)c2c([O-])ccc3ccccc32)CCC1=O ZINC000010913691 570365554 /nfs/dbraw/zinc/36/55/54/570365554.db2.gz MICWZRLYTPDQCA-QFIPXVFZSA-N -1 3 387.439 3.359 40 10 GGCBHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C/c2ccc(C=O)cc2)SC1=S ZINC000005552981 570446073 /nfs/dbraw/zinc/44/60/73/570446073.db2.gz IALFCOQIBSTZDV-YBEGLDIGSA-N -1 3 398.465 3.054 40 10 GGCBHM COc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCc1ccccc1 ZINC000408761135 570470663 /nfs/dbraw/zinc/47/06/63/570470663.db2.gz IEORJGURZNQYCF-WQRHYEAKSA-N -1 3 382.441 3.381 40 10 GGCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3nc4ccccc4[nH]3)cc2)S1 ZINC000408762934 570667624 /nfs/dbraw/zinc/66/76/24/570667624.db2.gz LXGWINAIISNKQA-YVLHZVERSA-N -1 3 392.440 3.248 40 10 GGCBHM CC(=O)[N-]C1=NC(=O)/C(=C2\c3cc(C)cc4c3N(C2=O)C(C)(C)C[C@@H]4C)S1 ZINC000008559044 570770797 /nfs/dbraw/zinc/77/07/97/570770797.db2.gz WENYYGWGTHBOJX-MKPGZACHSA-N -1 3 383.473 3.104 40 10 GGCBHM O=C([N-]N1C(=O)/C(=C\c2ccccc2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000003077618 1398326817 /nfs/dbraw/zinc/32/68/17/1398326817.db2.gz AGCLKJKMSANXLA-NTEUORMPSA-N -1 3 385.426 3.141 40 10 GGCBHM CN1N=C(C(=O)N[C@H](c2ccccc2)c2c([O-])ccc3ccccc32)CCC1=O ZINC000010913695 221109394 /nfs/dbraw/zinc/10/93/94/221109394.db2.gz MICWZRLYTPDQCA-JOCHJYFZSA-N -1 3 387.439 3.359 40 10 GGCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccccc1 ZINC000408753834 533474981 /nfs/dbraw/zinc/47/49/81/533474981.db2.gz KPHFKARMIRMQIA-WQRHYEAKSA-N -1 3 382.441 3.381 40 10 GGCBHM O=C([N-]N1C(=O)/C(=C/c2ccc3ncccc3c2)SC1=S)c1ccncc1 ZINC000054361083 222014236 /nfs/dbraw/zinc/01/42/36/222014236.db2.gz PZLWLFZCQRPENE-WJDWOHSUSA-N -1 3 392.465 3.176 40 10 GGCBHM COc1ccc(CNC2(Cc3cc(-c4ccc(F)cc4)on3)COC2)c([O-])c1 ZINC000067897873 222167756 /nfs/dbraw/zinc/16/77/56/222167756.db2.gz VAGQLAONRPSTAD-UHFFFAOYSA-N -1 3 384.407 3.296 40 10 biogenic,in-vitro GGCBHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408531478 528150615 /nfs/dbraw/zinc/15/06/15/528150615.db2.gz OFHJHJGASINCTJ-WJDWOHSUSA-N -1 3 395.850 3.249 40 10 GGCBHM CCCOc1ccc(Br)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000002817232 564190427 /nfs/dbraw/zinc/19/04/27/564190427.db2.gz JNFBBXFGJQQYOS-MDWZMJQESA-N -1 3 383.267 3.344 40 10 GGCBHM O=C([N-]N1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S)c1ccncc1 ZINC000020010444 564305211 /nfs/dbraw/zinc/30/52/11/564305211.db2.gz RXRUNDLIEFCHFI-JYRVWZFOSA-N -1 3 393.852 3.420 40 10 GGCBHM [O-]c1ccc(Br)cc1[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000031771974 564392281 /nfs/dbraw/zinc/39/22/81/564392281.db2.gz XBWYVAVHKZBVJT-SFHVURJKSA-N -1 3 392.249 3.305 40 10 GGCBHM CC(=O)[N-]C1=NC(=O)/C(=C2\c3cc(C)cc4c3N(C2=O)C(C)(C)C[C@H]4C)S1 ZINC000008559047 570770849 /nfs/dbraw/zinc/77/08/49/570770849.db2.gz WENYYGWGTHBOJX-UKNJIDDLSA-N -1 3 383.473 3.104 40 10 GGCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S1 ZINC000005850984 570797256 /nfs/dbraw/zinc/79/72/56/570797256.db2.gz FAOPHDVDOVNKDM-LICLKQGHSA-N -1 3 397.412 3.280 40 10 GGCBHM CCN(CC)c1ccc(CN2CCc3nc(-c4ccncc4)[n-]c(=O)c3C2)cc1 ZINC000019526501 570997432 /nfs/dbraw/zinc/99/74/32/570997432.db2.gz MDFYIOQGBNACTG-UHFFFAOYSA-N -1 3 389.503 3.236 40 10 GGCBHM O=C([N-]N1C(=O)/C(=C\c2cccs2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000006132600 204166756 /nfs/dbraw/zinc/16/67/56/204166756.db2.gz VESXPXYERDSYTF-XYOKQWHBSA-N -1 3 391.455 3.203 40 10 GGCBHM COc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(OC)nc3)no2)c([O-])c1 ZINC000035425903 204195798 /nfs/dbraw/zinc/19/57/98/204195798.db2.gz GWKISMSCBAIIRC-INIZCTEOSA-N -1 3 382.420 3.192 40 10 biogenic,in-vitro GGCBHM O=C(CN1CSCC1=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000010909784 204340691 /nfs/dbraw/zinc/34/06/91/204340691.db2.gz AFPUUDSLROLLSR-QFIPXVFZSA-N -1 3 392.480 3.284 40 10 GGCBHM COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408895858 533265688 /nfs/dbraw/zinc/26/56/88/533265688.db2.gz WAQAZQWGRDZAHP-JJBLJPBOSA-N -1 3 393.439 3.397 40 10 GGCBHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1 ZINC000112120087 533321056 /nfs/dbraw/zinc/32/10/56/533321056.db2.gz YRZCVSSQLIYOGS-ZHZULCJRSA-N -1 3 379.416 3.347 40 10 GGCBHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408536263 528149863 /nfs/dbraw/zinc/14/98/63/528149863.db2.gz VOFJLPNYYXMBCO-WJDWOHSUSA-N -1 3 395.850 3.249 40 10 GGCBHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408526169 528149931 /nfs/dbraw/zinc/14/99/31/528149931.db2.gz ATFFRIITSJAGIY-PTNGSMBKSA-N -1 3 390.447 3.361 40 10 GGCBHM CCCCN1C(=O)C(=Cc2cc(Br)c([O-])c(OCC)c2)NC1=S ZINC000105001205 564962860 /nfs/dbraw/zinc/96/28/60/564962860.db2.gz QDDDTGPZWUPXFL-XYOKQWHBSA-N -1 3 399.310 3.411 40 10 GGCBHM CCCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Br ZINC000409026734 565614902 /nfs/dbraw/zinc/61/49/02/565614902.db2.gz WLCMXYUTGGCVKQ-JYRVWZFOSA-N -1 3 383.267 3.344 40 10 GGCBHM Cn1c2ccccc2c([O-])c(C(=O)C[C@@H]([NH3+])c2c([O-])ccc3ccccc32)c1=O ZINC000104827630 570303850 /nfs/dbraw/zinc/30/38/50/570303850.db2.gz JGNATZADAZTCGQ-MRXNPFEDSA-N -1 3 388.423 3.376 40 10 GGCBHM CCOC(=O)N1CCN([C@H](c2ccccn2)c2ccc3cccnc3c2[O-])CC1 ZINC000020192760 570514493 /nfs/dbraw/zinc/51/44/93/570514493.db2.gz NPJIYPKQNUZASJ-FQEVSTJZSA-N -1 3 392.459 3.199 40 10 GGCBHM O=C([N-]N1C(=O)/C(=C\c2cccs2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001848897 206392599 /nfs/dbraw/zinc/39/25/99/206392599.db2.gz ZCILPGAFEZLHDL-XYOKQWHBSA-N -1 3 391.455 3.203 40 10 GGCBHM COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccccc1[O-] ZINC000408584804 533267871 /nfs/dbraw/zinc/26/78/71/533267871.db2.gz VIKLRWXRLIXSDN-WJDWOHSUSA-N -1 3 380.356 3.178 40 10 GGCBHM COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Cl)c1[O-] ZINC000409082434 533474105 /nfs/dbraw/zinc/47/41/05/533474105.db2.gz SIMURZNVBRSZDL-QVASGMJFSA-N -1 3 385.894 3.434 40 10 GGCBHM COc1ccc(N2CCN(c3nc(-c4ccccc4C)cc(=O)[n-]3)CC2)cc1 ZINC000014608488 136201757 /nfs/dbraw/zinc/20/17/57/136201757.db2.gz ZDQLYUWIGPIVLP-UHFFFAOYSA-N -1 3 376.460 3.081 40 10 GGCBHM C[C@@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)C1 ZINC000223697059 136205950 /nfs/dbraw/zinc/20/59/50/136205950.db2.gz VHYABUKKIAZTHW-OAHLLOKOSA-N -1 3 389.477 3.310 40 10 GGCBHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408528184 528150145 /nfs/dbraw/zinc/15/01/45/528150145.db2.gz FMZVNWORFWQGNK-PDGQHHTCSA-N -1 3 389.459 3.212 40 10 GGCBHM CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408896730 528615973 /nfs/dbraw/zinc/61/59/73/528615973.db2.gz ZLDZKURKQOEYNG-AQTBWJFISA-N -1 3 381.428 3.255 40 10 GGCBHM Cn1c2ccccc2nc1C[C@H]1C[N@H+](Cc2ccccc2[O-])CC[C@H]1CC(=O)[O-] ZINC000514288535 560034860 /nfs/dbraw/zinc/03/48/60/560034860.db2.gz CCIDCEMTIQATBH-WMZOPIPTSA-N -1 3 393.487 3.434 40 10 biogenic,in-vitro GGCBHM Cn1c2ccccc2nc1C[C@H]1C[N@@H+](Cc2ccccc2[O-])CC[C@H]1CC(=O)[O-] ZINC000514288535 560034862 /nfs/dbraw/zinc/03/48/62/560034862.db2.gz CCIDCEMTIQATBH-WMZOPIPTSA-N -1 3 393.487 3.434 40 10 biogenic,in-vitro GGCBHM CCCCN1C(=O)C(=Cc2cc(Br)c([O-])c(OCC)c2)NC1=S ZINC000101400724 564915518 /nfs/dbraw/zinc/91/55/18/564915518.db2.gz QDDDTGPZWUPXFL-WQLSENKSSA-N -1 3 399.310 3.411 40 10 GGCBHM O=C1c2ccccc2C(=O)c2cc([N-]S(=O)(=O)Cc3ccccc3)ccc21 ZINC000003844881 570351640 /nfs/dbraw/zinc/35/16/40/570351640.db2.gz XWHWOCMPBKHMRB-UHFFFAOYSA-N -1 3 377.421 3.404 40 10 GGCBHM O=C(CN1CSCC1=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000010909787 570362561 /nfs/dbraw/zinc/36/25/61/570362561.db2.gz AFPUUDSLROLLSR-JOCHJYFZSA-N -1 3 392.480 3.284 40 10 GGCBHM COCCCN1C(=O)/C(=C\c2c([O-])ccc3ccccc32)C(C(=O)OC)=C1C ZINC000408895697 533285362 /nfs/dbraw/zinc/28/53/62/533285362.db2.gz VOBQRDFHBOLRNF-AQTBWJFISA-N -1 3 381.428 3.255 40 10 GGCBHM CC1CCN(c2nc3c(c(=O)[n-]2)CCN(Cc2ccc(N(C)C)cc2)C3)CC1 ZINC000072347351 136169038 /nfs/dbraw/zinc/16/90/38/136169038.db2.gz KHDFUYIIPBPNKN-UHFFFAOYSA-N -1 3 381.524 3.043 40 10 GGCBHM C[C@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)C1 ZINC000223697119 136206001 /nfs/dbraw/zinc/20/60/01/136206001.db2.gz VHYABUKKIAZTHW-HNNXBMFYSA-N -1 3 389.477 3.310 40 10 GGCBHM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408527353 528150467 /nfs/dbraw/zinc/15/04/67/528150467.db2.gz DIYGJPMRRROKCY-ATVHPVEESA-N -1 3 389.459 3.212 40 10 GGCBHM COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3[O-])n2)cn1 ZINC000035425442 560080232 /nfs/dbraw/zinc/08/02/32/560080232.db2.gz JURYGUBYJURYAK-KRWDZBQOSA-N -1 3 396.447 3.200 40 10 biogenic,in-vitro GGCBHM [O-]c1ccc(Br)cc1[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000031771975 564392273 /nfs/dbraw/zinc/39/22/73/564392273.db2.gz XBWYVAVHKZBVJT-GOSISDBHSA-N -1 3 392.249 3.305 40 10 GGCBHM COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408895850 533265284 /nfs/dbraw/zinc/26/52/84/533265284.db2.gz WAQAZQWGRDZAHP-BKAYVGFPSA-N -1 3 393.439 3.397 40 10 GGCBHM COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(Cl)c1[O-] ZINC000409082430 533474639 /nfs/dbraw/zinc/47/46/39/533474639.db2.gz SIMURZNVBRSZDL-BNDQCTAISA-N -1 3 385.894 3.434 40 10 GGCBHM COc1ccc(CNC2(Cc3cc(COc4ccccc4)on3)COC2)c([O-])c1 ZINC000067898166 222167279 /nfs/dbraw/zinc/16/72/79/222167279.db2.gz OAOZLVSPZOLZJH-UHFFFAOYSA-N -1 3 396.443 3.069 40 10 biogenic,in-vitro GGCBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408526462 528149847 /nfs/dbraw/zinc/14/98/47/528149847.db2.gz CBJOWQKKXIBXCC-UVTDQMKNSA-N -1 3 394.410 3.192 40 10 GGCBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408528193 528150767 /nfs/dbraw/zinc/15/07/67/528150767.db2.gz HBWMGGZQSASQHC-KAMYIIQDSA-N -1 3 376.420 3.053 40 10 GGCBHM CCCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])C(C(=O)OC)=C1C ZINC000408582520 528163141 /nfs/dbraw/zinc/16/31/41/528163141.db2.gz CVTUMFSHLBDYBZ-LCYFTJDESA-N -1 3 380.238 3.237 40 10 GGCBHM CN1C(=O)c2cc(C(F)(F)F)ccc2O[C@H]2CN(Cc3ccccc3[O-])C[C@H]21 ZINC000514288628 560034346 /nfs/dbraw/zinc/03/43/46/560034346.db2.gz IYLXIFSGRWOUEW-QAPCUYQASA-N -1 3 392.377 3.128 40 10 biogenic,in-vitro GGCBHM Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(I)cc1 ZINC000226855166 565921830 /nfs/dbraw/zinc/92/18/30/565921830.db2.gz MFJKNIJNTJYSAK-UHFFFAOYSA-N -1 3 389.214 3.106 40 10 GGCBHM Cn1c2ccccc2c([O-])c(C(=O)C[C@H]([NH3+])c2c([O-])ccc3ccccc32)c1=O ZINC000104827627 570303825 /nfs/dbraw/zinc/30/38/25/570303825.db2.gz JGNATZADAZTCGQ-INIZCTEOSA-N -1 3 388.423 3.376 40 10 GGCBHM O=C([N-]N1C(=O)/C(=C/c2ccccc2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000003077619 570327613 /nfs/dbraw/zinc/32/76/13/570327613.db2.gz AGCLKJKMSANXLA-ZROIWOOFSA-N -1 3 385.426 3.141 40 10 GGCBHM CCOC(=O)N1CCN([C@@H](c2ccccn2)c2ccc3cccnc3c2[O-])CC1 ZINC000020192758 570514711 /nfs/dbraw/zinc/51/47/11/570514711.db2.gz NPJIYPKQNUZASJ-HXUWFJFHSA-N -1 3 392.459 3.199 40 10 GGCBHM