smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc(O)c3ncccc23)CC1 ZINC000095565966 1107836104 /nfs/dbraw/zinc/83/61/04/1107836104.db2.gz UBCLACQHDXIHDC-UHFFFAOYSA-N 1 2 343.427 2.993 1 0 EFAFLO COc1ccc(-c2nn(CCn3cc[nH+]c3)c(=O)c3ccccc32)cc1 ZINC000013600491 201903287 /nfs/dbraw/zinc/90/32/87/201903287.db2.gz RAMISKQFKPTEIV-UHFFFAOYSA-N 1 2 346.390 2.969 1 0 EFAFLO Cc1[nH+]c(NCc2ccccc2)c(C(N)=O)c2c1COC(C)(C)C2 ZINC000020791013 202055004 /nfs/dbraw/zinc/05/50/04/202055004.db2.gz OPCMWRQJPCCJQG-UHFFFAOYSA-N 1 2 325.412 2.952 3 0 EFAFLO COc1ccc2c(c1)[C@H]([NH2+]CCN1CCCC1)c1cccnc1CO2 ZINC000026840538 202148806 /nfs/dbraw/zinc/14/88/06/202148806.db2.gz CXMLPNOMPPNRJB-HXUWFJFHSA-N 1 2 339.439 2.757 1 0 EFAFLO CCc1ccc([C@@H](c2sncc2C)[NH+]2CCN(CCO)CC2)cc1 ZINC000028256127 202167544 /nfs/dbraw/zinc/16/75/44/202167544.db2.gz RRDJDSIFYGWVGE-SFHVURJKSA-N 1 2 345.512 2.713 1 0 EFAFLO CCc1ccc([C@@H](c2sncc2C)N2CC[NH+](CCO)CC2)cc1 ZINC000028256127 202167548 /nfs/dbraw/zinc/16/75/48/202167548.db2.gz RRDJDSIFYGWVGE-SFHVURJKSA-N 1 2 345.512 2.713 1 0 EFAFLO O=S1(=O)c2ccccc2-c2ccc(O[C@H]3C[NH+]4CCC3CC4)cc21 ZINC000073198702 203259941 /nfs/dbraw/zinc/25/99/41/203259941.db2.gz YWRRRMMKANROEJ-KRWDZBQOSA-N 1 2 341.432 2.973 1 0 EFAFLO O=C(Nc1ccc(N2CCCCC2)cc1)N1CCc2[nH]c[nH+]c2C1 ZINC000052569875 132184579 /nfs/dbraw/zinc/18/45/79/132184579.db2.gz CSSVHUNGYUVGHB-UHFFFAOYSA-N 1 2 325.416 2.990 1 0 EFAFLO COc1ccccc1[C@H]1Cn2c(C)c[nH+]c2CN1Cc1c[nH]nc1C ZINC000257322256 295414934 /nfs/dbraw/zinc/41/49/34/295414934.db2.gz WFFGGFQCMDMCTG-QGZVFWFLSA-N 1 2 337.427 2.989 1 0 EFAFLO COc1ccc(Cc2[nH]c3cc4c(cc3[nH+]2)OCCO4)cc1OC ZINC000057797787 1101220551 /nfs/dbraw/zinc/22/05/51/1101220551.db2.gz OTAMYJOXKKKUJD-UHFFFAOYSA-N 1 2 326.352 2.942 1 0 EFAFLO COc1ccc(-c2c[nH+]cn2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000053224159 214171384 /nfs/dbraw/zinc/17/13/84/214171384.db2.gz WQBJHMPJYNOKOZ-UHFFFAOYSA-N 1 2 328.393 2.951 1 0 EFAFLO Nc1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)n2)c[nH+]1 ZINC000103252862 219277155 /nfs/dbraw/zinc/27/71/55/219277155.db2.gz TWRQEGTXCZLTNP-UHFFFAOYSA-N 1 2 332.289 2.784 1 0 EFAFLO C[NH+]1CCN(C(=O)c2cc(NC(=O)c3ccco3)ccc2Cl)CC1 ZINC000103259428 219278174 /nfs/dbraw/zinc/27/81/74/219278174.db2.gz OPDQGLPKLHQKCT-UHFFFAOYSA-N 1 2 347.802 2.573 1 0 EFAFLO O=C(C[NH+]1CCC(c2cccc[n+]2[O-])CC1)Nc1cccc(Cl)c1 ZINC000038149996 213203972 /nfs/dbraw/zinc/20/39/72/213203972.db2.gz BOKRXHMBFMDKLV-UHFFFAOYSA-N 1 2 345.830 2.792 1 0 EFAFLO COc1cc(-c2nnn(Cc3ccccc3)n2)ccc1-n1c[nH+]c(C)c1 ZINC000072113672 216011404 /nfs/dbraw/zinc/01/14/04/216011404.db2.gz CNJGLTJWRVSZGS-UHFFFAOYSA-N 1 2 346.394 2.891 1 0 EFAFLO Cc1ccccc1C(=O)NCC1(N2CC[NH+](C)CC2)CCCCC1 ZINC000072179814 216066561 /nfs/dbraw/zinc/06/65/61/216066561.db2.gz NZHBNMWPBRFNFV-UHFFFAOYSA-N 1 2 329.488 2.675 1 0 EFAFLO CCOc1cccc(-c2nc(C[NH+](CCOC)CCOC)co2)c1 ZINC000072184022 216067499 /nfs/dbraw/zinc/06/74/99/216067499.db2.gz MBPGHRWVWPZMBR-UHFFFAOYSA-N 1 2 334.416 2.835 1 0 EFAFLO CNC(=O)c1ccc2cc([C@]3(O)c4c[nH+]cn4CC3(C)C)ccc2c1 ZINC000073196362 216362364 /nfs/dbraw/zinc/36/23/64/216362364.db2.gz VFQVXPOUVYTBQX-FQEVSTJZSA-N 1 2 335.407 2.672 1 0 EFAFLO COc1cc2c(cc1O)C[C@@H]1c3cc4c(cc3C[C@H]2[N@H+]1C)OCO4 ZINC000015204435 560229145 /nfs/dbraw/zinc/22/91/45/560229145.db2.gz SMMBTQGVTOTRAA-HUUCEWRRSA-N 1 2 325.364 2.956 1 0 biogenic,in-vitro EFAFLO COc1cc2c(cc1O)C[C@@H]1c3cc4c(cc3C[C@H]2[N@@H+]1C)OCO4 ZINC000015204435 560229147 /nfs/dbraw/zinc/22/91/47/560229147.db2.gz SMMBTQGVTOTRAA-HUUCEWRRSA-N 1 2 325.364 2.956 1 0 biogenic,in-vitro EFAFLO COCC[C@@H](C(=O)Oc1c(OC)cccc1OC)[N@H+]1C=CCCC1 ZINC000100024708 219088397 /nfs/dbraw/zinc/08/83/97/219088397.db2.gz LESQUSIVALKDRV-AWEZNQCLSA-N 1 2 335.400 2.624 1 0 EFAFLO COCC[C@@H](C(=O)Oc1c(OC)cccc1OC)[N@@H+]1C=CCCC1 ZINC000100024708 219088400 /nfs/dbraw/zinc/08/84/00/219088400.db2.gz LESQUSIVALKDRV-AWEZNQCLSA-N 1 2 335.400 2.624 1 0 EFAFLO C[NH+]1CCN(Cc2ccc(C(=O)c3ccc(O)c(F)c3)cc2)CC1 ZINC000169307927 529773972 /nfs/dbraw/zinc/77/39/72/529773972.db2.gz FRUQJPCDKULGJK-UHFFFAOYSA-N 1 2 328.387 2.510 1 0 EFAFLO Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(c3cccc[nH+]3)C2)C1 ZINC000004237999 210148033 /nfs/dbraw/zinc/14/80/33/210148033.db2.gz GEDXJGPXSZKKNW-IBGZPJMESA-N 1 2 340.427 2.819 1 0 EFAFLO C[NH+]1CCN(C(=O)c2cc3c(n[nH]c3-c3ccccc3)s2)CC1 ZINC000028565109 212625058 /nfs/dbraw/zinc/62/50/58/212625058.db2.gz UJXSEZDSHGPMOE-UHFFFAOYSA-N 1 2 326.425 2.679 1 0 EFAFLO O=S1(=O)c2ccccc2-c2ccc(O[C@@H]3C[NH+]4CCC3CC4)cc21 ZINC000073198703 216362291 /nfs/dbraw/zinc/36/22/91/216362291.db2.gz YWRRRMMKANROEJ-QGZVFWFLSA-N 1 2 341.432 2.973 1 0 EFAFLO CC(C)N1CCC[C@]2(CC[N@H+](Cc3noc(C4CCCC4)n3)C2)C1=O ZINC000091756855 218060706 /nfs/dbraw/zinc/06/07/06/218060706.db2.gz IYRRUXRLMWYVQB-LJQANCHMSA-N 1 2 346.475 2.950 1 0 EFAFLO CC(C)N1CCC[C@]2(CC[N@@H+](Cc3noc(C4CCCC4)n3)C2)C1=O ZINC000091756855 218060709 /nfs/dbraw/zinc/06/07/09/218060709.db2.gz IYRRUXRLMWYVQB-LJQANCHMSA-N 1 2 346.475 2.950 1 0 EFAFLO COc1cccc2c1[C@@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CC[N@H+]1C ZINC000031458954 560089443 /nfs/dbraw/zinc/08/94/43/560089443.db2.gz HYWVELCSGZINQW-ZWKOTPCHSA-N 1 2 325.364 2.667 1 0 biogenic,in-vitro EFAFLO COc1cccc2c1[C@@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CC[N@@H+]1C ZINC000031458954 560089444 /nfs/dbraw/zinc/08/94/44/560089444.db2.gz HYWVELCSGZINQW-ZWKOTPCHSA-N 1 2 325.364 2.667 1 0 biogenic,in-vitro EFAFLO C[N@@H+]1C=CCC(C(=O)Nc2ccc([125I])cc2)=C1 ZINC000102083795 219184723 /nfs/dbraw/zinc/18/47/23/219184723.db2.gz ZGFBEHFIMBCYBG-XSBOKVBDSA-N 1 2 338.165 2.963 1 0 EFAFLO C[N@H+]1C=CCC(C(=O)Nc2ccc([125I])cc2)=C1 ZINC000102083795 219184726 /nfs/dbraw/zinc/18/47/26/219184726.db2.gz ZGFBEHFIMBCYBG-XSBOKVBDSA-N 1 2 338.165 2.963 1 0 EFAFLO C[C@@H]1NC(c2ccc(N(C)C)cc2)=[NH+]c2nc3ccccn3c2C1=O ZINC000103245067 219274630 /nfs/dbraw/zinc/27/46/30/219274630.db2.gz SDOUHKROICTCOE-LBPRGKRZSA-N 1 2 333.395 2.653 1 0 EFAFLO CC(C)N1CCC[C@@]2(CC[N@H+](Cc3noc(C4CCCC4)n3)C2)C1=O ZINC000091756857 218060430 /nfs/dbraw/zinc/06/04/30/218060430.db2.gz IYRRUXRLMWYVQB-IBGZPJMESA-N 1 2 346.475 2.950 1 0 EFAFLO CC(C)N1CCC[C@@]2(CC[N@@H+](Cc3noc(C4CCCC4)n3)C2)C1=O ZINC000091756857 218060433 /nfs/dbraw/zinc/06/04/33/218060433.db2.gz IYRRUXRLMWYVQB-IBGZPJMESA-N 1 2 346.475 2.950 1 0 EFAFLO CCc1ccc(-c2nc3sc(C[NH+]4CCOCC4)cc3c(N)n2)o1 ZINC000118600135 221161315 /nfs/dbraw/zinc/16/13/15/221161315.db2.gz RRCZCUQRGGLIMB-UHFFFAOYSA-N 1 2 344.440 2.928 1 0 EFAFLO Cc1[nH+]ccc2[nH]c(=O)c(C(=O)N[C@H](C)CCc3ccccc3)cc12 ZINC000013520788 201898574 /nfs/dbraw/zinc/89/85/74/201898574.db2.gz KPAGRTXOCOBBBO-CYBMUJFWSA-N 1 2 335.407 2.983 3 0 EFAFLO CCCOc1ccc(C(=O)CC[NH+]2CCN(C(=O)OCC)CC2)cc1 ZINC000020058870 202030858 /nfs/dbraw/zinc/03/08/58/202030858.db2.gz ZVNGJESUOXEFEI-UHFFFAOYSA-N 1 2 348.443 2.822 3 0 EFAFLO O=C(CCN1CC[N@@H+]2Cc3ccccc3C[C@@H]2C1)Nc1ccccc1 ZINC000026749503 202147264 /nfs/dbraw/zinc/14/72/64/202147264.db2.gz HKLZAQJPWYRGFZ-HXUWFJFHSA-N 1 2 335.451 2.758 1 0 EFAFLO O=C(CCN1CC[N@H+]2Cc3ccccc3C[C@@H]2C1)Nc1ccccc1 ZINC000026749503 202147267 /nfs/dbraw/zinc/14/72/67/202147267.db2.gz HKLZAQJPWYRGFZ-HXUWFJFHSA-N 1 2 335.451 2.758 1 0 EFAFLO CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1n1cc[nH+]c1 ZINC000027876830 202161347 /nfs/dbraw/zinc/16/13/47/202161347.db2.gz TVWGJBJYKFNGBU-HNNXBMFYSA-N 1 2 326.400 2.940 1 0 EFAFLO CC(C)c1ccc([C@@H](c2ccns2)N2CC[NH+](CCO)CC2)cc1 ZINC000022863070 201373659 /nfs/dbraw/zinc/37/36/59/201373659.db2.gz CSTBUBWNHCTUNR-IBGZPJMESA-N 1 2 345.512 2.966 1 0 EFAFLO CC(C)c1ccc([C@@H](c2ccns2)[NH+]2CCN(CCO)CC2)cc1 ZINC000022863070 201373661 /nfs/dbraw/zinc/37/36/61/201373661.db2.gz CSTBUBWNHCTUNR-IBGZPJMESA-N 1 2 345.512 2.966 1 0 EFAFLO CCCCN(C)C(=O)c1nc2ccccn2c1C[NH+]1CCSCC1 ZINC000020325023 212119737 /nfs/dbraw/zinc/11/97/37/212119737.db2.gz AKCIMHXNOYJOTG-UHFFFAOYSA-N 1 2 346.500 2.755 3 0 EFAFLO Cc1cccc(-c2nc(C[NH+]3CCN(c4ncccn4)CC3)co2)c1 ZINC000072184845 203183355 /nfs/dbraw/zinc/18/33/55/203183355.db2.gz PCMMIDZFKJYOKB-UHFFFAOYSA-N 1 2 335.411 2.762 1 0 EFAFLO O=C(NC1CC1)c1ccc2cc([C@@]3(O)CCn4c[nH+]cc43)ccc2c1 ZINC000073164482 203258608 /nfs/dbraw/zinc/25/86/08/203258608.db2.gz HAYOATKZZXIZAX-FQEVSTJZSA-N 1 2 333.391 2.568 1 0 EFAFLO COc1ccc(Cc2nnc(NC(=O)C[NH+]3CCCCC3)s2)cc1 ZINC000103219412 204066994 /nfs/dbraw/zinc/06/69/94/204066994.db2.gz FESSLRNYWGKHLI-UHFFFAOYSA-N 1 2 346.456 2.562 1 0 EFAFLO c1[nH]n(CC2CC2)c2nc(-c3cccc(C[NH+]4CCOCC4)c3)nc1-2 ZINC000019148196 212001868 /nfs/dbraw/zinc/00/18/68/212001868.db2.gz QCCOLRQKFDOQME-UHFFFAOYSA-N 1 2 337.427 2.669 1 0 EFAFLO CCCc1[nH+]c(C)c2c(N(C)C(=O)OC)nc3ccc(OC)nc3n12 ZINC000049785472 214032652 /nfs/dbraw/zinc/03/26/52/214032652.db2.gz ZRRFTWBRZKCVAY-UHFFFAOYSA-N 1 2 343.387 2.750 1 0 EFAFLO COC(=O)C(=CNc1cccc(C)[nH+]1)S(=O)(=O)c1ccc(C)cc1 ZINC000102918893 219241293 /nfs/dbraw/zinc/24/12/93/219241293.db2.gz PFZSBIRHASPRTH-RVDMUPIBSA-N 1 2 346.408 2.599 1 0 EFAFLO CC(=O)Nc1nc(C(=O)Nc2cc[nH+]cc2N2CCCCC2)cs1 ZINC000103237640 219273582 /nfs/dbraw/zinc/27/35/82/219273582.db2.gz HGGDKROMZVBKPS-UHFFFAOYSA-N 1 2 345.428 2.739 1 0 EFAFLO Cc1cnc(C)n2nc(CCc3[nH+]c(-c4ccccc4)cn3C)nc12 ZINC000068196992 215288484 /nfs/dbraw/zinc/28/84/84/215288484.db2.gz OVVMSTOLRDQFRD-UHFFFAOYSA-N 1 2 332.411 2.927 1 0 EFAFLO CCOC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(C)cc1 ZINC000000412539 209575575 /nfs/dbraw/zinc/57/55/75/209575575.db2.gz XUVHWWHRMKGYMV-UHFFFAOYSA-N 1 2 328.397 2.779 3 0 EFAFLO COc1cc(C)c2nc3n[nH]c(C)c3c([C@@H](O)c3c[nH+]cn3C)c2c1 ZINC000073199102 216363913 /nfs/dbraw/zinc/36/39/13/216363913.db2.gz LFZMKXMCRKNUCL-KRWDZBQOSA-N 1 2 337.383 2.552 1 0 EFAFLO O=C1c2ccccc2OC[C@@H]1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022933182 212336425 /nfs/dbraw/zinc/33/64/25/212336425.db2.gz COMSERWZDSPXDS-SFHVURJKSA-N 1 2 336.435 2.696 1 0 EFAFLO O=C1C[C@@H](CN2CC[NH+](Cc3ccccc3)CC2)Oc2ccccc21 ZINC000022933170 212335853 /nfs/dbraw/zinc/33/58/53/212335853.db2.gz KPYUOWNNFWAQHD-SFHVURJKSA-N 1 2 336.435 2.838 1 0 EFAFLO O=C1C[C@@H](C[NH+]2CCN(Cc3ccccc3)CC2)Oc2ccccc21 ZINC000022933170 212335854 /nfs/dbraw/zinc/33/58/54/212335854.db2.gz KPYUOWNNFWAQHD-SFHVURJKSA-N 1 2 336.435 2.838 1 0 EFAFLO CN1CC[NH+](Cc2cccc(NC(=S)c3ccccn3)c2)CC1 ZINC000022443573 212298075 /nfs/dbraw/zinc/29/80/75/212298075.db2.gz CZICEFFMNZDBMF-UHFFFAOYSA-N 1 2 326.469 2.617 1 0 EFAFLO O=C(c1ccncc1)N1CCC2(CC1)CCN(c1cccc[nH+]1)CC2 ZINC000003956038 135661488 /nfs/dbraw/zinc/66/14/88/135661488.db2.gz WGJLRMWDKBWUOM-UHFFFAOYSA-N 1 2 336.439 2.999 1 0 EFAFLO COc1cc2c3c(c1O)-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4 ZINC000002041397 560186320 /nfs/dbraw/zinc/18/63/20/560186320.db2.gz ZMNSHBTYBQNBPV-CYBMUJFWSA-N 1 2 325.364 2.882 1 0 biogenic,in-vitro EFAFLO COc1cc2c3c(c1O)-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4 ZINC000002041397 560186322 /nfs/dbraw/zinc/18/63/22/560186322.db2.gz ZMNSHBTYBQNBPV-CYBMUJFWSA-N 1 2 325.364 2.882 1 0 biogenic,in-vitro EFAFLO Nc1ccc([C@@]2(O)CC[C@H](NC(=O)CCc3ccccc3)CC2)c[nH+]1 ZINC000100071218 219090229 /nfs/dbraw/zinc/09/02/29/219090229.db2.gz UNECXGYKMAXNFJ-MSEWRSJXSA-N 1 2 339.439 2.543 1 0 EFAFLO C=Cc1cccc(C(=O)NC[NH+]2CCC(c3cccc[n+]3[O-])CC2)c1 ZINC000038149988 213203931 /nfs/dbraw/zinc/20/39/31/213203931.db2.gz FFGUCIAXMYUXMW-UHFFFAOYSA-N 1 2 337.423 2.530 1 0 EFAFLO O=c1[nH]c2ccccc2n1Cc1[nH+]c2ccccc2n1CCCCO ZINC000038142826 213201958 /nfs/dbraw/zinc/20/19/58/213201958.db2.gz CKVZYGGOXGOZEV-UHFFFAOYSA-N 1 2 336.395 2.500 1 0 EFAFLO Clc1ccc(-n2ccc(OCC[NH+]3CCOCC3)n2)cc1Cl ZINC000035949942 213053175 /nfs/dbraw/zinc/05/31/75/213053175.db2.gz XAQPFZYOGVVUAR-UHFFFAOYSA-N 1 2 342.226 2.890 1 0 EFAFLO COc1cc(-c2nc(Cn3c[nH+]c(C)c3)co2)cc(OC)c1OC ZINC000072184715 216067385 /nfs/dbraw/zinc/06/73/85/216067385.db2.gz CTCYFZLXPCWNSP-UHFFFAOYSA-N 1 2 329.356 2.921 1 0 EFAFLO O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCCCn1cc[nH+]c1 ZINC000026380888 212516635 /nfs/dbraw/zinc/51/66/35/212516635.db2.gz BLEBLJKJAJDPSQ-UHFFFAOYSA-N 1 2 346.818 2.800 1 0 EFAFLO Cn1ncc2cc(C[N@@H+]3CCO[C@H](COc4ccccc4)C3)ccc21 ZINC000653728719 1321975100 /nfs/dbraw/zinc/97/51/00/1321975100.db2.gz VTMIVVXVKRPSGZ-IBGZPJMESA-N 1 2 337.423 2.853 1 0 EFAFLO Cn1ncc2cc(C[N@H+]3CCO[C@H](COc4ccccc4)C3)ccc21 ZINC000653728719 1321975104 /nfs/dbraw/zinc/97/51/04/1321975104.db2.gz VTMIVVXVKRPSGZ-IBGZPJMESA-N 1 2 337.423 2.853 1 0 EFAFLO CC[C@H]1CCCC[N@@H+]1Cc1nc2ccccc2c(=O)n1CC(C)=O ZINC000003310757 210002943 /nfs/dbraw/zinc/00/29/43/210002943.db2.gz ZEWWQGAJYPRIAW-HNNXBMFYSA-N 1 2 327.428 2.750 3 0 EFAFLO CC[C@H]1CCCC[N@H+]1Cc1nc2ccccc2c(=O)n1CC(C)=O ZINC000003310757 210002947 /nfs/dbraw/zinc/00/29/47/210002947.db2.gz ZEWWQGAJYPRIAW-HNNXBMFYSA-N 1 2 327.428 2.750 3 0 EFAFLO CCC1(CC)C[C@@H](C[NH+]2CCN(C(=O)c3ccccc3)CC2)OC1=O ZINC000103201582 219269615 /nfs/dbraw/zinc/26/96/15/219269615.db2.gz RUOGBFSSFBZYOH-KRWDZBQOSA-N 1 2 344.455 2.566 1 0 EFAFLO C[NH+]1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1 ZINC000040848223 213392843 /nfs/dbraw/zinc/39/28/43/213392843.db2.gz SSJVHXCECCNRAR-UHFFFAOYSA-N 1 2 339.226 2.771 1 0 EFAFLO Cc1cc(C)cc(C(=O)NC[NH+]2CCC(c3cccc[n+]3[O-])CC2)c1 ZINC000038149979 213204083 /nfs/dbraw/zinc/20/40/83/213204083.db2.gz CDRAQANNDDQYBM-UHFFFAOYSA-N 1 2 339.439 2.504 1 0 EFAFLO CC(=O)CCn1c(Cn2c3ccccc3[nH]c2=O)[nH+]c2ccccc21 ZINC000038142842 213202434 /nfs/dbraw/zinc/20/24/34/213202434.db2.gz CWMUJCICOHUBGV-UHFFFAOYSA-N 1 2 334.379 2.707 1 0 EFAFLO CN1CC[NH+](Cc2ccc3nc(-c4n[nH]c5ccccc54)[nH]c3c2)CC1 ZINC000036176877 213074013 /nfs/dbraw/zinc/07/40/13/213074013.db2.gz DLHYZQMLROULHQ-UHFFFAOYSA-N 1 2 346.438 2.854 1 0 EFAFLO CN1CC[NH+](Cc2ccc3[nH]c(-c4n[nH]c5ccccc54)nc3c2)CC1 ZINC000036176877 213074010 /nfs/dbraw/zinc/07/40/10/213074010.db2.gz DLHYZQMLROULHQ-UHFFFAOYSA-N 1 2 346.438 2.854 1 0 EFAFLO C[NH+]1CCN(Cc2ccc3[nH]c(-c4n[nH]c5ccccc54)nc3c2)CC1 ZINC000036176877 213074002 /nfs/dbraw/zinc/07/40/02/213074002.db2.gz DLHYZQMLROULHQ-UHFFFAOYSA-N 1 2 346.438 2.854 1 0 EFAFLO C[NH+]1CCN(Cc2ccc3nc(-c4n[nH]c5ccccc54)[nH]c3c2)CC1 ZINC000036176877 213074009 /nfs/dbraw/zinc/07/40/09/213074009.db2.gz DLHYZQMLROULHQ-UHFFFAOYSA-N 1 2 346.438 2.854 1 0 EFAFLO O=C(NC1CC1)c1ccc2cc([C@]3(O)CCn4c[nH+]cc43)ccc2c1 ZINC000073164479 216359481 /nfs/dbraw/zinc/35/94/81/216359481.db2.gz HAYOATKZZXIZAX-HXUWFJFHSA-N 1 2 333.391 2.568 1 0 EFAFLO O=C1C[C@H](CN2CC[NH+](Cc3ccccc3)CC2)Oc2ccccc21 ZINC000022933173 212335515 /nfs/dbraw/zinc/33/55/15/212335515.db2.gz KPYUOWNNFWAQHD-GOSISDBHSA-N 1 2 336.435 2.838 1 0 EFAFLO O=C1C[C@H](C[NH+]2CCN(Cc3ccccc3)CC2)Oc2ccccc21 ZINC000022933173 212335518 /nfs/dbraw/zinc/33/55/18/212335518.db2.gz KPYUOWNNFWAQHD-GOSISDBHSA-N 1 2 336.435 2.838 1 0 EFAFLO COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)[N@@H+]1C ZINC000026817157 560091835 /nfs/dbraw/zinc/09/18/35/560091835.db2.gz JLYWCHLTLCGOMW-GJZGRUSLSA-N 1 2 327.380 2.941 3 0 biogenic,in-vitro EFAFLO COc1cc2c(cc1O)[C@@H]1Cc3cc(O)c(OC)cc3[C@H](C2)[N@H+]1C ZINC000026817157 560091836 /nfs/dbraw/zinc/09/18/36/560091836.db2.gz JLYWCHLTLCGOMW-GJZGRUSLSA-N 1 2 327.380 2.941 3 0 biogenic,in-vitro EFAFLO CC(C)C[C@H]1n2c[nH+]cc2CN(Cc2cccs2)S1(=O)=O ZINC000062224233 581092702 /nfs/dbraw/zinc/09/27/02/581092702.db2.gz HXLCTJVFRQYWNI-AWEZNQCLSA-N 1 2 325.459 2.835 1 0 EFAFLO O=c1[nH]c2c(Cl)cccc2c(=O)n1CCCCCCn1cc[nH+]c1 ZINC000026379161 202142778 /nfs/dbraw/zinc/14/27/78/202142778.db2.gz KKQGLEWSNFJJHL-UHFFFAOYSA-N 1 2 346.818 2.800 1 0 EFAFLO O=CN1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027101428 202151483 /nfs/dbraw/zinc/15/14/83/202151483.db2.gz FUSKPMWYPQRWCW-LJQANCHMSA-N 1 2 341.842 2.697 1 0 EFAFLO C[C@@H](CCn1cc[nH+]c1)N1C(=O)c2cccc(Br)c2C1=O ZINC000027895529 202161530 /nfs/dbraw/zinc/16/15/30/202161530.db2.gz VJMDDMYPFJBBKS-JTQLQIEISA-N 1 2 348.200 2.720 1 0 EFAFLO Cc1cc(F)ccc1NC(=O)C[NH+]1CCC(c2cccc[n+]2[O-])CC1 ZINC000035075422 202286351 /nfs/dbraw/zinc/28/63/51/202286351.db2.gz MYDLUAXWIJFAIL-UHFFFAOYSA-N 1 2 343.402 2.586 1 0 EFAFLO Cc1cc(Cc2nc3n(n2)Cc2c(C)[nH+]cn2-c2ccc(C)cc2-3)on1 ZINC000035278615 202294162 /nfs/dbraw/zinc/29/41/62/202294162.db2.gz DQKNTSFPZMVKNA-UHFFFAOYSA-N 1 2 346.394 2.997 1 0 EFAFLO C[C@]1(c2cccc3ccccc32)NC(=O)N(CCCn2cc[nH+]c2)C1=O ZINC000036330408 202321508 /nfs/dbraw/zinc/32/15/08/202321508.db2.gz VESCLSDOPNDLRS-HXUWFJFHSA-N 1 2 348.406 2.894 1 0 EFAFLO Cn1c(C[N@@H+]2CCc3[nH]nc(-c4ccccc4)c3C2)nc2cccnc21 ZINC000020514378 212142716 /nfs/dbraw/zinc/14/27/16/212142716.db2.gz CTFZSZIEPXKSCL-UHFFFAOYSA-N 1 2 344.422 2.917 1 0 EFAFLO Cn1c(C[N@H+]2CCc3[nH]nc(-c4ccccc4)c3C2)nc2cccnc21 ZINC000020514378 212142717 /nfs/dbraw/zinc/14/27/17/212142717.db2.gz CTFZSZIEPXKSCL-UHFFFAOYSA-N 1 2 344.422 2.917 1 0 EFAFLO CCc1nc(N)nc(-n2c3ccccc3[nH+]c2Nc2cccc(O)c2)n1 ZINC000071317074 203091706 /nfs/dbraw/zinc/09/17/06/203091706.db2.gz RWVLCUCUWPHFTQ-UHFFFAOYSA-N 1 2 347.382 2.804 1 0 EFAFLO COc1ccc(OC)c(Cc2sc3[nH+]c(N)nc(N)c3c2C)c1 ZINC000003814993 210077115 /nfs/dbraw/zinc/07/71/15/210077115.db2.gz WVIZZYJRTWDOHO-UHFFFAOYSA-N 1 2 330.413 2.772 1 0 EFAFLO COC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2cc[nH+]c2)O1 ZINC000040393483 213296549 /nfs/dbraw/zinc/29/65/49/213296549.db2.gz OLJTYVFGXFIURW-IAGOWNOFSA-N 1 2 336.819 2.927 1 0 EFAFLO c1ccc(N2CCC(c3nnc4n3-c3ccccc3C[NH2+]C4)CC2)nc1 ZINC000072123451 216014811 /nfs/dbraw/zinc/01/48/11/216014811.db2.gz UFNVTSRFWHPLTQ-UHFFFAOYSA-N 1 2 346.438 2.650 1 0 EFAFLO CNC(=O)c1ccc2cc([C@@]3(O)c4c[nH+]cn4CC3(C)C)ccc2c1 ZINC000073196361 216362587 /nfs/dbraw/zinc/36/25/87/216362587.db2.gz VFQVXPOUVYTBQX-HXUWFJFHSA-N 1 2 335.407 2.672 1 0 EFAFLO COc1ccc(-n2c[nH+]cc2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000053132795 214166332 /nfs/dbraw/zinc/16/63/32/214166332.db2.gz OGTBFGYNDYSMNR-UHFFFAOYSA-N 1 2 328.393 2.951 1 0 EFAFLO CC[C@@H]1CCCC[N@@H+]1Cc1nc2ccccc2c(=O)n1CC(C)=O ZINC000003310758 210002909 /nfs/dbraw/zinc/00/29/09/210002909.db2.gz ZEWWQGAJYPRIAW-OAHLLOKOSA-N 1 2 327.428 2.750 3 0 EFAFLO CC[C@@H]1CCCC[N@H+]1Cc1nc2ccccc2c(=O)n1CC(C)=O ZINC000003310758 210002910 /nfs/dbraw/zinc/00/29/10/210002910.db2.gz ZEWWQGAJYPRIAW-OAHLLOKOSA-N 1 2 327.428 2.750 3 0 EFAFLO C1=C(C[NH+]2CCC3(CC2)OCc2ccccc23)NNN1c1ccccc1 ZINC000040393620 213296456 /nfs/dbraw/zinc/29/64/56/213296456.db2.gz OMHNMZRUFDVHHC-UHFFFAOYSA-N 1 2 348.450 2.879 1 0 EFAFLO Cc1cc(NC(=O)C[NH+]2CCC(c3cccc[n+]3[O-])CC2)ccc1F ZINC000038149992 213204228 /nfs/dbraw/zinc/20/42/28/213204228.db2.gz VZHQOXMYBUGXHZ-UHFFFAOYSA-N 1 2 343.402 2.586 1 0 EFAFLO Cc1ccccc1-c1nc(C[NH+]2CCN(c3ncccn3)CC2)co1 ZINC000072141221 216027642 /nfs/dbraw/zinc/02/76/42/216027642.db2.gz BTPMPMSMYRUCDD-UHFFFAOYSA-N 1 2 335.411 2.762 1 0 EFAFLO COc1cc(C)c2nc3n[nH]c(C)c3c([C@H](O)c3c[nH+]cn3C)c2c1 ZINC000073199101 216363253 /nfs/dbraw/zinc/36/32/53/216363253.db2.gz LFZMKXMCRKNUCL-QGZVFWFLSA-N 1 2 337.383 2.552 1 0 EFAFLO O=C(Cn1cc[nH+]c1)N1C[C@@H]2CC[C@H](Oc3ccccc3Cl)[C@@H]2C1 ZINC000257341471 240314298 /nfs/dbraw/zinc/31/42/98/240314298.db2.gz ZKMLLHMAMDNUDB-LZWOXQAQSA-N 1 2 345.830 2.853 1 0 EFAFLO Cn1cnc(S(=O)(=O)Nc2c3ccccc3[nH+]c3c2CCCC3)c1 ZINC000021637070 212236482 /nfs/dbraw/zinc/23/64/82/212236482.db2.gz AAXYXXJSSXSVND-UHFFFAOYSA-N 1 2 342.424 2.648 1 0 EFAFLO CS(=O)(=O)Nc1ccc(Cl)c2c1CCC[C@H]2c1c[nH]c[nH+]1 ZINC000013580220 211585656 /nfs/dbraw/zinc/58/56/56/211585656.db2.gz UXPUUJJDEGBYQL-JTQLQIEISA-N 1 2 325.821 2.903 1 0 EFAFLO Nc1nc(-c2cccs2)nc2sc(C[NH+]3CCOCC3)cc21 ZINC000118605436 221161692 /nfs/dbraw/zinc/16/16/92/221161692.db2.gz DOMXNZRQNDUQIV-UHFFFAOYSA-N 1 2 332.454 2.834 1 0 EFAFLO Cn1c2ccccc2n(C[C@H](O)c2ccc(Br)cc2)c1=[NH2+] ZINC000029128319 202181778 /nfs/dbraw/zinc/18/17/78/202181778.db2.gz PGRVNFHUCCNPTH-HNNXBMFYSA-N 1 2 346.228 2.955 1 0 EFAFLO CC(C)NC(=O)c1ccc2cc([C@@]3(O)CCn4c[nH+]cc43)ccc2c1 ZINC000034005915 202271020 /nfs/dbraw/zinc/27/10/20/202271020.db2.gz CEJQKSWZQAQWOB-FQEVSTJZSA-N 1 2 335.407 2.814 1 0 EFAFLO CC(C)(C)n1cc(C(=O)NCCCn2cc[nH+]c2)c2cccnc21 ZINC000072323137 203201504 /nfs/dbraw/zinc/20/15/04/203201504.db2.gz MVEZNOZZHQYPFT-UHFFFAOYSA-N 1 2 325.416 2.808 1 0 EFAFLO CC(=O)Nc1ccc(C(=O)C[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000034800937 132388129 /nfs/dbraw/zinc/38/81/29/132388129.db2.gz NEJZIGDALOLDGN-UHFFFAOYSA-N 1 2 337.423 2.650 3 0 EFAFLO CO[C@H]1c2ccccc2-c2c3c(cc4c2[C@@H]1[N@H+](C)C[C@@H]4O)OCO3 ZINC000038782524 560086086 /nfs/dbraw/zinc/08/60/86/560086086.db2.gz VRWZVPYPKSHTEU-KKXDTOCCSA-N 1 2 325.364 2.803 1 0 biogenic,in-vitro EFAFLO CO[C@H]1c2ccccc2-c2c3c(cc4c2[C@@H]1[N@@H+](C)C[C@@H]4O)OCO3 ZINC000038782524 560086087 /nfs/dbraw/zinc/08/60/87/560086087.db2.gz VRWZVPYPKSHTEU-KKXDTOCCSA-N 1 2 325.364 2.803 1 0 biogenic,in-vitro EFAFLO COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[C@H](C2)[N@@H+]1C)OCO4 ZINC000015204432 560229179 /nfs/dbraw/zinc/22/91/79/560229179.db2.gz TZJNFQHUSMXCIT-GJZGRUSLSA-N 1 2 325.364 2.956 1 0 biogenic,in-vitro EFAFLO COc1cc2c(cc1O)[C@@H]1Cc3cc4c(cc3[C@H](C2)[N@H+]1C)OCO4 ZINC000015204432 560229181 /nfs/dbraw/zinc/22/91/81/560229181.db2.gz TZJNFQHUSMXCIT-GJZGRUSLSA-N 1 2 325.364 2.956 1 0 biogenic,in-vitro EFAFLO O=C(Nc1ccccc1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000017743023 1099333415 /nfs/dbraw/zinc/33/34/15/1099333415.db2.gz GKJFQVQXECTQMF-UHFFFAOYSA-N 1 2 337.423 2.971 1 0 EFAFLO COc1ccc(C(=O)N2CCC3(CN(c4cccc[nH+]4)C3)CC2)cc1 ZINC000003955730 210096443 /nfs/dbraw/zinc/09/64/43/210096443.db2.gz OTMDCBNLQFFZGI-UHFFFAOYSA-N 1 2 337.423 2.833 1 0 EFAFLO Cc1nc(C(=O)Nc2cc[nH+]c(C)c2)c(Nc2cncnc2)s1 ZINC000035899684 213051811 /nfs/dbraw/zinc/05/18/11/213051811.db2.gz MQUBOVHAWNJYNE-UHFFFAOYSA-N 1 2 326.385 2.941 1 0 EFAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N(C)c1ccc(C)cc1 ZINC000049539893 214015588 /nfs/dbraw/zinc/01/55/88/214015588.db2.gz ZZSPSLAFRBUBTN-ZHACJKMWSA-N 1 2 335.429 2.649 3 0 EFAFLO Cc1c2ccccc2[nH]c1C[N@H+](C)Cc1nc(-c2cnccn2)no1 ZINC000011773755 211246709 /nfs/dbraw/zinc/24/67/09/211246709.db2.gz HMCMBUSOTJRDHH-UHFFFAOYSA-N 1 2 334.383 2.948 1 0 EFAFLO Cc1c2ccccc2[nH]c1C[N@@H+](C)Cc1nc(-c2cnccn2)no1 ZINC000011773755 211246713 /nfs/dbraw/zinc/24/67/13/211246713.db2.gz HMCMBUSOTJRDHH-UHFFFAOYSA-N 1 2 334.383 2.948 1 0 EFAFLO Cc1ccc(-c2nc3sc(C[NH+]4CCOCC4)cc3c(N)n2)o1 ZINC000118588799 221159610 /nfs/dbraw/zinc/15/96/10/221159610.db2.gz JGUHMFYVPGNRJE-UHFFFAOYSA-N 1 2 330.413 2.674 1 0 EFAFLO COc1ccccc1N1CC[NH+](Cc2cnn(-c3ccccn3)c2)CC1 ZINC000036216617 132392200 /nfs/dbraw/zinc/39/22/00/132392200.db2.gz BVXSVALQOFIYSP-UHFFFAOYSA-N 1 2 349.438 2.598 1 0 EFAFLO S=C(NCC[NH+]1CCCCC1)Nc1ccc(Br)cn1 ZINC000026291419 581099796 /nfs/dbraw/zinc/09/97/96/581099796.db2.gz OJYPMRCJFGEHKN-UHFFFAOYSA-N 1 2 343.294 2.616 1 0 EFAFLO COc1ccc(Cc2[nH]c3cc4c(cc3[nH+]2)OCC(=O)N4)cc1OC ZINC000587927118 1316556123 /nfs/dbraw/zinc/55/61/23/1316556123.db2.gz RSJLRVZKLPRLQV-UHFFFAOYSA-N 1 2 339.351 2.502 1 0 EFAFLO CCC1(CC)C[C@H](C[NH+]2CCN(C(=O)c3ccccc3)CC2)OC1=O ZINC000103201579 219269025 /nfs/dbraw/zinc/26/90/25/219269025.db2.gz RUOGBFSSFBZYOH-QGZVFWFLSA-N 1 2 344.455 2.566 1 0 EFAFLO O=S(=O)(Nc1cc[nH+]cc1Nc1ccc(O)cc1)C(F)(F)F ZINC000103266632 219278614 /nfs/dbraw/zinc/27/86/14/219278614.db2.gz QZJHEVFNGANCOQ-UHFFFAOYSA-N 1 2 333.291 2.792 1 0 EFAFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2cccnc2)CC1 ZINC000036338885 213086697 /nfs/dbraw/zinc/08/66/97/213086697.db2.gz AQNPMCAAZCULQZ-UHFFFAOYSA-N 1 2 345.450 2.790 1 0 EFAFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c(-c4cccnc4)n[nH]c2-3)CC1 ZINC000036338885 213086690 /nfs/dbraw/zinc/08/66/90/213086690.db2.gz AQNPMCAAZCULQZ-UHFFFAOYSA-N 1 2 345.450 2.790 1 0 EFAFLO C[NH+]1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2cccnc2)CC1 ZINC000036338885 213086692 /nfs/dbraw/zinc/08/66/92/213086692.db2.gz AQNPMCAAZCULQZ-UHFFFAOYSA-N 1 2 345.450 2.790 1 0 EFAFLO CN1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4cccnc4)n[nH]c2-3)CC1 ZINC000036338885 213086695 /nfs/dbraw/zinc/08/66/95/213086695.db2.gz AQNPMCAAZCULQZ-UHFFFAOYSA-N 1 2 345.450 2.790 1 0 EFAFLO CC(C)c1ccc([C@H](c2ccns2)N2CC[NH+](CCO)CC2)cc1 ZINC000022863073 212329643 /nfs/dbraw/zinc/32/96/43/212329643.db2.gz CSTBUBWNHCTUNR-LJQANCHMSA-N 1 2 345.512 2.966 1 0 EFAFLO CC(C)c1ccc([C@H](c2ccns2)[NH+]2CCN(CCO)CC2)cc1 ZINC000022863073 212329646 /nfs/dbraw/zinc/32/96/46/212329646.db2.gz CSTBUBWNHCTUNR-LJQANCHMSA-N 1 2 345.512 2.966 1 0 EFAFLO O=C(N1CCCC1)N1CCC[C@H](c2[nH+]ccn2Cc2ccncc2)C1 ZINC000091755776 218060670 /nfs/dbraw/zinc/06/06/70/218060670.db2.gz VCGRKASCBPGHAI-KRWDZBQOSA-N 1 2 339.443 2.722 1 0 EFAFLO CC(C)C[C@@H]1n2c[nH+]cc2CN(Cc2cccs2)S1(=O)=O ZINC000058502170 581092753 /nfs/dbraw/zinc/09/27/53/581092753.db2.gz HXLCTJVFRQYWNI-CQSZACIVSA-N 1 2 325.459 2.835 1 0 EFAFLO CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)[nH+]c3)nc21 ZINC000027526504 581095779 /nfs/dbraw/zinc/09/57/79/581095779.db2.gz JEORFMMREVWKES-UHFFFAOYSA-N 1 2 346.394 2.869 1 0 EFAFLO Cc1cnc(C)c2nc(CCc3[nH+]c(-c4ccccc4)cn3C)nn21 ZINC000068196991 215289101 /nfs/dbraw/zinc/28/91/01/215289101.db2.gz NBKCQLCLNHGTJU-UHFFFAOYSA-N 1 2 332.411 2.927 1 0 EFAFLO O=C(c1nc2ccccc2[nH]1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000040403644 213299428 /nfs/dbraw/zinc/29/94/28/213299428.db2.gz FMBTWVWDBWBFLB-UHFFFAOYSA-N 1 2 338.386 2.660 1 0 EFAFLO O=C1c2ccccc2OC[C@H]1C[NH+]1CCN(Cc2ccccc2)CC1 ZINC000022933184 212336510 /nfs/dbraw/zinc/33/65/10/212336510.db2.gz COMSERWZDSPXDS-GOSISDBHSA-N 1 2 336.435 2.696 1 0 EFAFLO Cc1csc(-c2nc3sc(C[NH+]4CCOCC4)cc3c(N)n2)n1 ZINC000118594810 221160853 /nfs/dbraw/zinc/16/08/53/221160853.db2.gz UCCZMOGQKILXEY-UHFFFAOYSA-N 1 2 347.469 2.538 1 0 EFAFLO COc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[C@@H](C2)[N@@H+]1C)OCO4 ZINC000033903091 560087865 /nfs/dbraw/zinc/08/78/65/560087865.db2.gz TZJNFQHUSMXCIT-HUUCEWRRSA-N 1 2 325.364 2.956 1 0 biogenic,in-vitro EFAFLO COc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[C@@H](C2)[N@H+]1C)OCO4 ZINC000033903091 560087867 /nfs/dbraw/zinc/08/78/67/560087867.db2.gz TZJNFQHUSMXCIT-HUUCEWRRSA-N 1 2 325.364 2.956 1 0 biogenic,in-vitro EFAFLO