smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000000608172 414980842 /nfs/dbraw/zinc/98/08/42/414980842.db2.gz OVCDSSHSILBFBN-UHFFFAOYSA-N 1 0 355.869 5.179 50 10 world FKCARO C[NH+](C)CC/C=C1/c2cc(Cl)ccc2Sc2cc(F)c(F)cc21 ZINC000000702075 568097514 /nfs/dbraw/zinc/09/75/14/568097514.db2.gz HPZDITUOJVLIFB-QCDXTXTGSA-N 1 0 351.849 5.466 50 10 FKCARO C[NH+](C)CC/C=C1/c2ccc(F)cc2Sc2cc(F)c(Cl)cc21 ZINC000000702079 568097547 /nfs/dbraw/zinc/09/75/47/568097547.db2.gz WBJVNHWOQYRUQG-QCDXTXTGSA-N 1 0 351.849 5.466 50 10 FKCARO C[NH+](C)Cc1cccc(O[C@H]2c3ccccc3CSc3ccccc32)c1 ZINC000000702114 568097529 /nfs/dbraw/zinc/09/75/29/568097529.db2.gz RQMBOZUGIULBJJ-QHCPKHFHSA-N 1 0 361.510 5.522 50 10 FKCARO C[NH+](C)Cc1cccc(O[C@@H]2c3ccccc3CSc3ccccc32)c1 ZINC000000702115 568097562 /nfs/dbraw/zinc/09/75/62/568097562.db2.gz RQMBOZUGIULBJJ-HSZRJFAPSA-N 1 0 361.510 5.522 50 10 FKCARO Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000000723890 219316983 /nfs/dbraw/zinc/31/69/83/219316983.db2.gz FNUOKXXTRZTJGG-UHFFFAOYSA-N 1 0 365.304 5.070 50 10 FKCARO Oc1c([C@H](c2ccccc2Cl)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000723908 210265253 /nfs/dbraw/zinc/26/52/53/210265253.db2.gz VZXQSGXRQFYOHQ-FQEVSTJZSA-N 1 0 352.865 5.169 50 10 FKCARO Cc1[nH+]c2cc(NCc3ccc(N(C)C)cc3)ccc2n1Cc1ccccc1 ZINC000000845782 570460256 /nfs/dbraw/zinc/46/02/56/570460256.db2.gz WDIMWNNVBOWLIT-UHFFFAOYSA-N 1 0 370.500 5.071 50 10 FKCARO Oc1c([C@@H](c2ccc(Cl)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000947314 571138468 /nfs/dbraw/zinc/13/84/68/571138468.db2.gz FAICDHONZUTPJK-HXUWFJFHSA-N 1 0 352.865 5.169 50 10 FKCARO Oc1c([C@H](c2ccc(Cl)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000000947315 571138456 /nfs/dbraw/zinc/13/84/56/571138456.db2.gz FAICDHONZUTPJK-FQEVSTJZSA-N 1 0 352.865 5.169 50 10 FKCARO Oc1ccc2ccccc2c1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000001100811 210317076 /nfs/dbraw/zinc/31/70/76/210317076.db2.gz ZNOUJAYGYAPHSK-UHFFFAOYSA-N 1 0 353.465 5.748 50 10 FKCARO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCCCC1 ZINC000001596599 571232147 /nfs/dbraw/zinc/23/21/47/571232147.db2.gz UJYGGGZVCNIHER-UHFFFAOYSA-N 1 0 367.880 5.323 50 10 FKCARO CCN(CC[NH+](CC)CC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 ZINC000001600568 209391259 /nfs/dbraw/zinc/39/12/59/209391259.db2.gz MEPDCPZVVXCQDR-SDNWHVSQSA-N 1 0 373.544 5.573 50 10 FKCARO CCN1c2ccccc2C=C/C1=C\C=C\c1ccc2ccccc2[n+]1CC ZINC000001687632 132382283 /nfs/dbraw/zinc/38/22/83/132382283.db2.gz HQCBCYUEDZNVBO-UHFFFAOYSA-N 1 0 353.489 5.598 50 10 in-man FKCARO CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(O)c(C[NH+]2CCCC2)c1 ZINC000001758548 571168324 /nfs/dbraw/zinc/16/83/24/571168324.db2.gz BNOMEMSSKXGONB-GOTSBHOMSA-N 1 0 367.533 5.684 50 10 FKCARO CC[C@@H](c1ccc(O)c(C[NH+]2CCCC2)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000001758549 571168376 /nfs/dbraw/zinc/16/83/76/571168376.db2.gz BNOMEMSSKXGONB-PKTZIBPZSA-N 1 0 367.533 5.684 50 10 FKCARO CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+]2CCCC2)c1 ZINC000001758550 571168435 /nfs/dbraw/zinc/16/84/35/571168435.db2.gz BNOMEMSSKXGONB-XZOQPEGZSA-N 1 0 367.533 5.684 50 10 FKCARO CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+]2CCCC2)c1 ZINC000001758552 571168403 /nfs/dbraw/zinc/16/84/03/571168403.db2.gz BNOMEMSSKXGONB-DHIUTWEWSA-N 1 0 367.533 5.684 50 10 FKCARO CCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000001832090 571172468 /nfs/dbraw/zinc/17/24/68/571172468.db2.gz QKFKWKFMYQHOMN-ZDLGFXPLSA-N 1 0 372.985 6.503 50 10 FKCARO CC(C)(C)[NH2+]Cc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1O ZINC000001912685 204022473 /nfs/dbraw/zinc/02/24/73/204022473.db2.gz ZVMMVSSEAMUNGI-UHFFFAOYSA-N 1 0 355.869 5.226 50 10 in-vivo FKCARO CC[n+]1c(/C=C2/Sc3cc(C)ccc3N2C)ccc2cc(OC)ccc21 ZINC000002064319 571234741 /nfs/dbraw/zinc/23/47/41/571234741.db2.gz LYOVKFODOANUGD-UHFFFAOYSA-N 1 0 363.506 5.005 50 10 FKCARO CCN(CC)c1ccc(/C=C/c2cc[n+](Cc3ccc(F)cc3)cc2)cc1 ZINC000002143955 570515154 /nfs/dbraw/zinc/51/51/54/570515154.db2.gz SZFGDTOAZDYVIR-UHFFFAOYSA-N 1 0 361.484 5.178 50 10 FKCARO C[C@H]([NH2+][C@@H](c1ccccc1)c1c(O)ccc2ccccc21)c1ccccc1 ZINC000002184557 204028032 /nfs/dbraw/zinc/02/80/32/204028032.db2.gz NOTRXRCAHRCVII-BVZFJXPGSA-N 1 0 353.465 5.986 50 10 FKCARO CC(C)Oc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)C(C)C)cc1 ZINC000002213026 571288257 /nfs/dbraw/zinc/28/82/57/571288257.db2.gz AYTVTCGGPRJTQZ-XMMPIXPASA-N 1 0 368.565 5.459 50 10 FKCARO CC(C)Oc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)C(C)C)cc1 ZINC000002213027 571288281 /nfs/dbraw/zinc/28/82/81/571288281.db2.gz AYTVTCGGPRJTQZ-DEOSSOPVSA-N 1 0 368.565 5.459 50 10 FKCARO CCN1c2cc(O)ccc2S/C1=C\c1ccc2cc(C)ccc2[n+]1CC ZINC000002385080 204036136 /nfs/dbraw/zinc/03/61/36/204036136.db2.gz GQVLLUTYHQQBNE-UHFFFAOYSA-O 1 0 363.506 5.092 50 10 FKCARO COc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)CCC(C)C)cc1 ZINC000002447073 219444447 /nfs/dbraw/zinc/44/44/47/219444447.db2.gz IUTHCNQRQAKVLB-QFIPXVFZSA-N 1 0 368.565 5.461 50 10 FKCARO COc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)CCC(C)C)cc1 ZINC000002447074 571322517 /nfs/dbraw/zinc/32/25/17/571322517.db2.gz IUTHCNQRQAKVLB-JOCHJYFZSA-N 1 0 368.565 5.461 50 10 FKCARO CCN1c2ccc(C)cc2C=C/C1=C\c1ccc2cc(C)ccc2[n+]1CC ZINC000002835951 132384179 /nfs/dbraw/zinc/38/41/79/132384179.db2.gz RANGDUIFWPVHTM-UHFFFAOYSA-N 1 0 355.505 5.658 50 10 FKCARO CC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)sc2ccccc21 ZINC000002912418 570543998 /nfs/dbraw/zinc/54/39/98/570543998.db2.gz NIAOXEKTWMHVEO-UHFFFAOYSA-N 1 0 361.534 5.533 50 10 in-vitro FKCARO O=C(c1ccc2c(-c3ccccc3)[nH+][nH]c(-c3ccccc3)c1-2)C(F)(F)F ZINC000003039118 571343893 /nfs/dbraw/zinc/34/38/93/571343893.db2.gz HEQKCPCLTDDIHX-UHFFFAOYSA-N 1 0 366.342 5.594 50 10 FKCARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1CCc1ccccc1 ZINC000003164235 206959195 /nfs/dbraw/zinc/95/91/95/206959195.db2.gz MGEADPZOVSODRI-UHFFFAOYSA-N 1 0 373.545 5.475 50 10 FKCARO CCN1c2ccccc2SC1=Cc1cc(C)[n+](Cc2ccncc2)c(C)c1 ZINC000003166386 571345163 /nfs/dbraw/zinc/34/51/63/571345163.db2.gz VMVITGIFELAIMR-UHFFFAOYSA-N 1 0 374.533 5.311 50 10 FKCARO Cc1ccc(-[n+]2c(C)cc(C=C3Sc4ccccc4N3C)cc2C)cc1 ZINC000003173724 132384857 /nfs/dbraw/zinc/38/48/57/132384857.db2.gz NZAVJFKWQDBVAQ-UHFFFAOYSA-N 1 0 359.518 5.745 50 10 FKCARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1[C@H](C)c1ccccc1 ZINC000003175104 209399558 /nfs/dbraw/zinc/39/95/58/209399558.db2.gz RIGMBTALIFIRIM-LJQANCHMSA-N 1 0 373.545 5.994 50 10 FKCARO Cc1ccc(-[n+]2c(C)cc(C=C3Sc4ccccc4N3C)cc2C)c(C)c1 ZINC000003176133 132384899 /nfs/dbraw/zinc/38/48/99/132384899.db2.gz RZUWHAHOUKWDBX-UHFFFAOYSA-N 1 0 373.545 6.054 50 10 FKCARO Cc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C ZINC000003176139 132253708 /nfs/dbraw/zinc/25/37/08/132253708.db2.gz QGEWPKNGCVTZEO-UHFFFAOYSA-N 1 0 359.518 5.745 50 10 FKCARO CCN1c2ccccc2SC1=Cc1cc(C)[n+](C2CCCCC2)c(C)c1 ZINC000003176142 571345204 /nfs/dbraw/zinc/34/52/04/571345204.db2.gz XIULFMQQIFMESE-UHFFFAOYSA-N 1 0 365.566 6.048 50 10 FKCARO Oc1ccccc1[C@H]1[NH2+]C[C@H](c2ccccc2Cl)c2c3ccccc3[nH]c21 ZINC000003293341 204088914 /nfs/dbraw/zinc/08/89/14/204088914.db2.gz UBCQQVGTOQAIHQ-VGOFRKELSA-N 1 0 374.871 5.351 50 10 FKCARO Oc1ccccc1[C@@H]1[NH2+]C[C@H](c2ccccc2Cl)c2c3ccccc3[nH]c21 ZINC000003293344 210462835 /nfs/dbraw/zinc/46/28/35/210462835.db2.gz UBCQQVGTOQAIHQ-VGSWGCGISA-N 1 0 374.871 5.351 50 10 FKCARO Oc1cc2c(cc1C[N@H+]1CC=C(c3ccccc3)CC1)oc1ccccc12 ZINC000003345430 571347930 /nfs/dbraw/zinc/34/79/30/571347930.db2.gz DSPBUHUVVQGIOC-UHFFFAOYSA-N 1 0 355.437 5.581 50 10 FKCARO CCN1c2cc(C)ccc2S/C1=C/c1ccc2ccc(C)cc2[n+]1CC ZINC000003656517 210491646 /nfs/dbraw/zinc/49/16/46/210491646.db2.gz CKJWHUJWOMXPAX-UHFFFAOYSA-N 1 0 361.534 5.695 50 10 FKCARO CCN1c2cc(C)ccc2C=C/C1=C\c1ccc2cc(C)ccc2[n+]1CC ZINC000003656528 535785012 /nfs/dbraw/zinc/78/50/12/535785012.db2.gz HXCSEEOZCJEJCY-UHFFFAOYSA-N 1 0 355.505 5.658 50 10 FKCARO CC[n+]1c(/C=C2\Sc3cc(OC)ccc3N2C)ccc2ccc(C)cc21 ZINC000003656535 571352044 /nfs/dbraw/zinc/35/20/44/571352044.db2.gz GRWSBPPNFYXSEG-UHFFFAOYSA-N 1 0 363.506 5.005 50 10 FKCARO CC[n+]1c(/C=C2/Sc3cc(OC)ccc3N2C)ccc2cc(C)ccc21 ZINC000003656538 210491214 /nfs/dbraw/zinc/49/12/14/210491214.db2.gz RHPVOIRKDVEKBA-UHFFFAOYSA-N 1 0 363.506 5.005 50 10 FKCARO CCN1c2ccc(C)cc2S/C1=C/c1ccc2cc(C)ccc2[n+]1CC ZINC000003656540 204110537 /nfs/dbraw/zinc/11/05/37/204110537.db2.gz LJGRAGCXEACNSB-UHFFFAOYSA-N 1 0 361.534 5.695 50 10 FKCARO CC[n+]1c(/C=C2\SC=C(c3ccc(C)cc3)N2C)ccc2cc(C)ccc21 ZINC000003656580 571352043 /nfs/dbraw/zinc/35/20/43/571352043.db2.gz FTWFHBYRBNNDAN-UHFFFAOYSA-N 1 0 373.545 5.740 50 10 FKCARO CC[n+]1c(/C=C2\SC(c3ccc(C)cc3)=CN2C)ccc2cc(C)ccc21 ZINC000003656586 204110099 /nfs/dbraw/zinc/11/00/99/204110099.db2.gz JTHNWDGPTSJILV-UHFFFAOYSA-N 1 0 373.545 5.740 50 10 FKCARO CC[n+]1c(/C=C2/Sc3cc(C)ccc3N2C)ccc2cc(C)c(C)cc21 ZINC000003656599 204110736 /nfs/dbraw/zinc/11/07/36/204110736.db2.gz MCXJBHIBLVUGIK-UHFFFAOYSA-N 1 0 361.534 5.613 50 10 FKCARO CCN1C(=Cc2sc(-c3ccc(C)cc3)c[n+]2C)Sc2ccccc21 ZINC000003656636 210491088 /nfs/dbraw/zinc/49/10/88/210491088.db2.gz RPJWKXJDUUXCIJ-UHFFFAOYSA-N 1 0 365.547 5.493 50 10 FKCARO CCN1C(=Cc2scc(-c3ccc(C)cc3)[n+]2C)Sc2ccccc21 ZINC000003656644 571352016 /nfs/dbraw/zinc/35/20/16/571352016.db2.gz HMRPORSUZGPUPR-UHFFFAOYSA-N 1 0 365.547 5.493 50 10 FKCARO CN1c2ccccc2C(C)(C)/C1=C\C=C\C1=[N+](C)c2ccccc2C1(C)C ZINC000003846904 204111553 /nfs/dbraw/zinc/11/15/53/204111553.db2.gz VNUWMMGQKKIMQY-UHFFFAOYSA-N 1 0 357.521 5.560 50 10 FKCARO Cc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(Br)c1 ZINC000003892249 204113261 /nfs/dbraw/zinc/11/32/61/204113261.db2.gz BXCQQOBEETUIQA-UHFFFAOYSA-N 1 0 363.258 6.203 50 10 FKCARO CC[C@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(CCC(C)C)CCO1 ZINC000003999973 219533449 /nfs/dbraw/zinc/53/34/49/219533449.db2.gz OHBZAPPXFVHRSA-RPWUZVMVSA-N 1 0 374.613 5.634 50 10 FKCARO CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(CCC(C)C)CCO1 ZINC000003999974 571353784 /nfs/dbraw/zinc/35/37/84/571353784.db2.gz OHBZAPPXFVHRSA-ZEQRLZLVSA-N 1 0 374.613 5.634 50 10 FKCARO CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(CCC(C)C)CCO1 ZINC000003999975 209406310 /nfs/dbraw/zinc/40/63/10/209406310.db2.gz OHBZAPPXFVHRSA-DNQXCXABSA-N 1 0 374.613 5.634 50 10 FKCARO CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(CCC(C)C)CCO1 ZINC000003999976 571353780 /nfs/dbraw/zinc/35/37/80/571353780.db2.gz OHBZAPPXFVHRSA-BJKOFHAPSA-N 1 0 374.613 5.634 50 10 FKCARO CC(C)CC[C@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCOC(C)(C)C1 ZINC000004000012 570572724 /nfs/dbraw/zinc/57/27/24/570572724.db2.gz AIPXFVRAHRKDCV-QHCPKHFHSA-N 1 0 360.586 5.244 50 10 FKCARO CC(C)CC[C@@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCOC(C)(C)C1 ZINC000004000013 219533511 /nfs/dbraw/zinc/53/35/11/219533511.db2.gz AIPXFVRAHRKDCV-HSZRJFAPSA-N 1 0 360.586 5.244 50 10 FKCARO CC(C)CC[C@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@H](C(C)C)C1 ZINC000004000025 571353831 /nfs/dbraw/zinc/35/38/31/571353831.db2.gz NWJCQRQGIZSGST-ZEQRLZLVSA-N 1 0 374.613 5.490 50 10 FKCARO CC(C)CC[C@@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@H](C(C)C)C1 ZINC000004000026 219533172 /nfs/dbraw/zinc/53/31/72/219533172.db2.gz NWJCQRQGIZSGST-BJKOFHAPSA-N 1 0 374.613 5.490 50 10 FKCARO CC(C)CC[C@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@@H](C(C)C)C1 ZINC000004000027 206163635 /nfs/dbraw/zinc/16/36/35/206163635.db2.gz NWJCQRQGIZSGST-RPWUZVMVSA-N 1 0 374.613 5.490 50 10 FKCARO CC(C)CC[C@@]1(CC[NH2+]Cc2ccc(N(C)C)cc2)CCO[C@@H](C(C)C)C1 ZINC000004000028 571353818 /nfs/dbraw/zinc/35/38/18/571353818.db2.gz NWJCQRQGIZSGST-DNQXCXABSA-N 1 0 374.613 5.490 50 10 FKCARO CC(C)CC[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1 ZINC000004000286 219533046 /nfs/dbraw/zinc/53/30/46/219533046.db2.gz NFWOZKPUHRQQJV-FCHUYYIVSA-N 1 0 374.613 5.490 50 10 FKCARO CC(C)CC[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@@H]1CCOC(C)(C)C1 ZINC000004000287 571353804 /nfs/dbraw/zinc/35/38/04/571353804.db2.gz NFWOZKPUHRQQJV-FGZHOGPDSA-N 1 0 374.613 5.490 50 10 FKCARO CC(C)CC[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1 ZINC000004000288 571353822 /nfs/dbraw/zinc/35/38/22/571353822.db2.gz NFWOZKPUHRQQJV-VXKWHMMOSA-N 1 0 374.613 5.490 50 10 FKCARO CC(C)CC[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)[C@H]1CCOC(C)(C)C1 ZINC000004000289 209407687 /nfs/dbraw/zinc/40/76/87/209407687.db2.gz NFWOZKPUHRQQJV-YADHBBJMSA-N 1 0 374.613 5.490 50 10 FKCARO CC[n+]1c(/C=C2/Sc3ccc(OC)cc3N2C)ccc2cc(C)ccc21 ZINC000004045861 204119757 /nfs/dbraw/zinc/11/97/57/204119757.db2.gz OGZUKRYKRILJKD-UHFFFAOYSA-N 1 0 363.506 5.005 50 10 FKCARO CC[n+]1c(/C=C2\SC=C(c3ccccc3)N2C)ccc2cc(C)ccc21 ZINC000004117609 204121980 /nfs/dbraw/zinc/12/19/80/204121980.db2.gz ROEJSJKXEXNRII-UHFFFAOYSA-N 1 0 359.518 5.431 50 10 FKCARO CCCCN1C=C/C(=C/c2ccc3cc(C)ccc3[n+]2CC)c2ccccc21 ZINC000004123890 571355835 /nfs/dbraw/zinc/35/58/35/571355835.db2.gz MKHLVGRHTZWMOE-UHFFFAOYSA-N 1 0 369.532 6.130 50 10 FKCARO CCCCN1C=C/C(=C/c2ccc3ccccc3[n+]2CC)c2cc(C)ccc21 ZINC000004123892 571355833 /nfs/dbraw/zinc/35/58/33/571355833.db2.gz SWRWHLZYVQSFQK-UHFFFAOYSA-N 1 0 369.532 6.130 50 10 FKCARO CCCCN1C(=Cc2cc[n+](CC)c3ccccc23)C=Cc2cc(C)ccc21 ZINC000004123893 571355848 /nfs/dbraw/zinc/35/58/48/571355848.db2.gz HPJUHRJJTRBNCF-UHFFFAOYSA-N 1 0 369.532 6.130 50 10 FKCARO CCCC[n+]1c(/C=C2/C=CN(CC)c3ccc(C)cc32)ccc2ccccc21 ZINC000004123896 204123885 /nfs/dbraw/zinc/12/38/85/204123885.db2.gz FVOAZNDDXUKMLP-UHFFFAOYSA-N 1 0 369.532 6.130 50 10 FKCARO CCN1c2cc(Cl)ccc2S/C1=C\c1sc2ccccc2[n+]1CC ZINC000004124948 204123263 /nfs/dbraw/zinc/12/32/63/204123263.db2.gz ITMAWTXKHMYIAS-UHFFFAOYSA-N 1 0 373.954 5.793 50 10 FKCARO CCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccc(OC)cc21 ZINC000004137914 207003203 /nfs/dbraw/zinc/00/32/03/207003203.db2.gz RKIJKEYIBVTCIZ-UHFFFAOYSA-N 1 0 367.538 5.234 50 10 FKCARO CC1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)CC1 ZINC000004139951 571356062 /nfs/dbraw/zinc/35/60/62/571356062.db2.gz ADXJBCPBYXHIKG-NRFANRHFSA-N 1 0 366.892 5.415 50 10 FKCARO CC1CC[NH+]([C@H](c2ccc(Cl)cc2)c2ccc3cccnc3c2O)CC1 ZINC000004139952 571356079 /nfs/dbraw/zinc/35/60/79/571356079.db2.gz ADXJBCPBYXHIKG-OAQYLSRUSA-N 1 0 366.892 5.415 50 10 FKCARO COc1cc(Nc2c3ccccc3[nH+]c3ccccc32)cc(OC)c1OC ZINC000004168512 570579992 /nfs/dbraw/zinc/57/99/92/570579992.db2.gz USPZQLNIMWQTEE-UHFFFAOYSA-N 1 0 360.413 5.157 50 10 FKCARO Cc1ccc(C(C)C)c(O)c1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004180481 571356550 /nfs/dbraw/zinc/35/65/50/571356550.db2.gz RDZHYEJPPUNLKJ-UHFFFAOYSA-N 1 0 359.513 6.026 50 10 FKCARO CC[N+]1(CC)c2cc(N)c(/C=C/c3ccccc3)cc2C[C@@H]1c1ccccc1 ZINC000004235250 570581811 /nfs/dbraw/zinc/58/18/11/570581811.db2.gz AXIXMTIBJMEZPV-KVACCUTFSA-N 1 0 369.532 6.084 50 10 FKCARO CC[N+]1(CC)c2cc(N)c(/C=C/c3ccccc3)cc2C[C@H]1c1ccccc1 ZINC000004235251 570581703 /nfs/dbraw/zinc/58/17/03/570581703.db2.gz AXIXMTIBJMEZPV-DACFSCGWSA-N 1 0 369.532 6.084 50 10 FKCARO CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2O)(c2ccc(C)cc2)CCO1 ZINC000004316709 204132818 /nfs/dbraw/zinc/13/28/18/204132818.db2.gz AZZXQPIFKYDBCE-RPWUZVMVSA-N 1 0 367.533 5.097 50 10 FKCARO CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2O)(c2ccc(C)cc2)CCO1 ZINC000004316720 570584856 /nfs/dbraw/zinc/58/48/56/570584856.db2.gz AZZXQPIFKYDBCE-ZEQRLZLVSA-N 1 0 367.533 5.097 50 10 FKCARO CC[C@]1(C)C[C@](CC[NH2+]Cc2ccccc2O)(c2ccc(C)cc2)CCO1 ZINC000004316728 570584924 /nfs/dbraw/zinc/58/49/24/570584924.db2.gz AZZXQPIFKYDBCE-DNQXCXABSA-N 1 0 367.533 5.097 50 10 FKCARO CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccccc2O)(c2ccc(C)cc2)CCO1 ZINC000004316733 570584701 /nfs/dbraw/zinc/58/47/01/570584701.db2.gz AZZXQPIFKYDBCE-BJKOFHAPSA-N 1 0 367.533 5.097 50 10 FKCARO CN(C)c1ccc(C[NH2+]CC23C[C@@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)cc1 ZINC000004335384 206176662 /nfs/dbraw/zinc/17/66/62/206176662.db2.gz GHICPSJNVKEPJS-PJYWLYPCSA-N 1 0 374.572 5.380 50 10 FKCARO Cc1c(C(C)C)ccc(O)c1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004503325 570802807 /nfs/dbraw/zinc/80/28/07/570802807.db2.gz UBQCRGWJZBTJAS-UHFFFAOYSA-N 1 0 359.513 6.026 50 10 FKCARO CCN1c2cc(C)ccc2S/C1=C\c1ccc2cc(C)c(C)cc2[n+]1C ZINC000004517543 207023818 /nfs/dbraw/zinc/02/38/18/207023818.db2.gz WXBMFLGHNSQIDW-UHFFFAOYSA-N 1 0 361.534 5.520 50 10 FKCARO CCN1C(c2ccc(C)cc2)=CS/C1=C\c1ccc2cc(C)ccc2[n+]1C ZINC000004526258 570817800 /nfs/dbraw/zinc/81/78/00/570817800.db2.gz VSLBJYFDAWGXDI-UHFFFAOYSA-N 1 0 373.545 5.647 50 10 FKCARO CCN1C=C(c2ccc(C)cc2)S/C1=C\c1ccc2cc(C)ccc2[n+]1C ZINC000004526259 570817831 /nfs/dbraw/zinc/81/78/31/570817831.db2.gz MQOKJAWHWCYMLT-UHFFFAOYSA-N 1 0 373.545 5.647 50 10 FKCARO CCCC[N+]1=C(C=C2N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 ZINC000004531769 204143959 /nfs/dbraw/zinc/14/39/59/204143959.db2.gz HBGWXPDHGLXNEP-UHFFFAOYSA-N 1 0 373.564 6.174 50 10 FKCARO Fc1cc(Br)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000004588006 570854697 /nfs/dbraw/zinc/85/46/97/570854697.db2.gz YQUFKWQKYACDNQ-UHFFFAOYSA-N 1 0 367.221 6.033 50 10 FKCARO Cn1c(-c2ccc(-c3ccccc3)cc2)c[nH+]c1NCc1ccccc1O ZINC000004678405 207037801 /nfs/dbraw/zinc/03/78/01/207037801.db2.gz SNMQYGPMRZTKGS-UHFFFAOYSA-N 1 0 355.441 5.072 50 10 FKCARO CCCCn1c(-c2ccc(OCC)cc2)c[nH+]c1NCc1ccccc1O ZINC000004679418 571158951 /nfs/dbraw/zinc/15/89/51/571158951.db2.gz YLDGOJWPGVXNCH-UHFFFAOYSA-N 1 0 365.477 5.067 50 10 FKCARO COc1ccc(CCNc2c3ccccc3[nH+]c3ccccc32)cc1OC ZINC000004729976 571201003 /nfs/dbraw/zinc/20/10/03/571201003.db2.gz NICIPFPGDVMZQH-UHFFFAOYSA-N 1 0 358.441 5.060 50 10 FKCARO C[N+](C)(C)c1ccc2cccc(NN=C3C=CC(=O)c4ccccc43)c2c1 ZINC000004823201 203828694 /nfs/dbraw/zinc/82/86/94/203828694.db2.gz SCEGVEUJMBSDIG-UHFFFAOYSA-O 1 0 356.449 6.311 50 10 FKCARO CCN1c2ccccc2S/C1=C\C=C/c1sc2ccccc2[n+]1CC ZINC000004824262 207052656 /nfs/dbraw/zinc/05/26/56/207052656.db2.gz JGLWGLKNDHZFAP-UHFFFAOYSA-N 1 0 365.547 5.696 50 10 in-man FKCARO CN(C)c1ccc(/C=C/C[N@H+](CCc2ccccc2)Cc2ccccc2)cc1 ZINC000004980500 204181795 /nfs/dbraw/zinc/18/17/95/204181795.db2.gz YBBYTNOAKHXYCY-NTEUORMPSA-N 1 0 370.540 5.511 50 10 FKCARO CC(C)(C)c1cc(C[N@@H+]2CCc3ccccc3C2)c(O)c(C(C)(C)C)c1 ZINC000004987519 570616113 /nfs/dbraw/zinc/61/61/13/570616113.db2.gz BCTZXPGBQFHLRF-UHFFFAOYSA-N 1 0 351.534 5.546 50 10 FKCARO CC[N@H+](Cc1ccccc1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000004988420 204183359 /nfs/dbraw/zinc/18/33/59/204183359.db2.gz ZYBBIRBXXBVIGL-UHFFFAOYSA-N 1 0 353.550 6.009 50 10 FKCARO CC[n+]1c(/C=C2\Sc3ccc(C)cc3N2C)ccc2cc(OC)ccc21 ZINC000004993967 570674627 /nfs/dbraw/zinc/67/46/27/570674627.db2.gz LHWMGKJBFWWVEC-UHFFFAOYSA-N 1 0 363.506 5.005 50 10 FKCARO Cc1ccc2c(c1)c1c3n2CCC[N@@H+](Cc2ccc(N(C)C)cc2)[C@@H]3CCC1 ZINC000005032387 207073895 /nfs/dbraw/zinc/07/38/95/207073895.db2.gz NMGNBTNLLBPINX-XMMPIXPASA-N 1 0 373.544 5.299 50 10 FKCARO Cc1ccc2c(c1)c1c3n2CCC[N@@H+](Cc2ccc(N(C)C)cc2)[C@H]3CCC1 ZINC000005032390 204186164 /nfs/dbraw/zinc/18/61/64/204186164.db2.gz NMGNBTNLLBPINX-DEOSSOPVSA-N 1 0 373.544 5.299 50 10 FKCARO CN(C)c1ccc(/C=C/c2cc(C(C)(C)C)cc(C(C)(C)C)[s+]2)cc1 ZINC000005127449 571112115 /nfs/dbraw/zinc/11/21/15/571112115.db2.gz YLWOPAOWQPQLOG-SDNWHVSQSA-N 1 0 354.583 6.861 50 10 FKCARO CC[n+]1c(/C=C2\C=Cc3ccccc3N2CC)sc2cc(C)c(C)cc21 ZINC000005128450 570587378 /nfs/dbraw/zinc/58/73/78/570587378.db2.gz SVPJIAWDRYROOK-UHFFFAOYSA-N 1 0 361.534 5.720 50 10 FKCARO Cc1cccc(-[n+]2c(C)cc(C=C3Sc4ccccc4N3C)cc2C)c1 ZINC000005523767 570666770 /nfs/dbraw/zinc/66/67/70/570666770.db2.gz QGFVPAAVIAKESB-UHFFFAOYSA-N 1 0 359.518 5.745 50 10 FKCARO C[NH+](C)Cc1ccc(O[C@@H]2c3ccccc3CSc3ccccc32)cc1 ZINC000005524978 570666748 /nfs/dbraw/zinc/66/67/48/570666748.db2.gz UVGGSRLBJYZIPX-HSZRJFAPSA-N 1 0 361.510 5.522 50 10 FKCARO C[NH+](C)Cc1ccc(O[C@H]2c3ccccc3CSc3ccccc32)cc1 ZINC000005524980 570666899 /nfs/dbraw/zinc/66/68/99/570666899.db2.gz UVGGSRLBJYZIPX-QHCPKHFHSA-N 1 0 361.510 5.522 50 10 FKCARO c1coc(C[C@H]2CCCC[C@H]2Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000005604846 570680598 /nfs/dbraw/zinc/68/05/98/570680598.db2.gz PLBJGTGOFBEPFD-DYESRHJHSA-N 1 0 356.469 6.194 50 10 FKCARO c1coc(C[C@@H]2CCCC[C@H]2Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000005604847 263342270 /nfs/dbraw/zinc/34/22/70/263342270.db2.gz PLBJGTGOFBEPFD-LAUBAEHRSA-N 1 0 356.469 6.194 50 10 FKCARO c1coc(C[C@H]2CCCC[C@@H]2Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000005604849 206198366 /nfs/dbraw/zinc/19/83/66/206198366.db2.gz PLBJGTGOFBEPFD-UTKZUKDTSA-N 1 0 356.469 6.194 50 10 FKCARO c1coc(C[C@@H]2CCCC[C@@H]2Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000005604850 263342462 /nfs/dbraw/zinc/34/24/62/263342462.db2.gz PLBJGTGOFBEPFD-UWJYYQICSA-N 1 0 356.469 6.194 50 10 FKCARO CN(C)c1ccc(/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)C)cc1 ZINC000005727943 570634300 /nfs/dbraw/zinc/63/43/00/570634300.db2.gz XMZLQIZBRAKDNG-UHFFFAOYSA-N 1 0 355.505 5.625 50 10 FKCARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1[C@@H](C)c1ccccc1 ZINC000005986651 571170161 /nfs/dbraw/zinc/17/01/61/571170161.db2.gz RIGMBTALIFIRIM-IBGZPJMESA-N 1 0 373.545 5.994 50 10 FKCARO C[C@@H]([NH2+][C@@H](c1ccccc1)c1c(O)ccc2ccccc21)c1ccccc1 ZINC000006166714 571139249 /nfs/dbraw/zinc/13/92/49/571139249.db2.gz NOTRXRCAHRCVII-CJAUYULYSA-N 1 0 353.465 5.986 50 10 FKCARO C[C@H]([NH2+][C@H](c1ccccc1)c1c(O)ccc2ccccc21)c1ccccc1 ZINC000006175521 571140388 /nfs/dbraw/zinc/14/03/88/571140388.db2.gz NOTRXRCAHRCVII-AVRWGWEMSA-N 1 0 353.465 5.986 50 10 FKCARO C[C@@H]([NH2+][C@H](c1ccccc1)c1c(O)ccc2ccccc21)c1ccccc1 ZINC000006176275 571140132 /nfs/dbraw/zinc/14/01/32/571140132.db2.gz NOTRXRCAHRCVII-IQGLISFBSA-N 1 0 353.465 5.986 50 10 FKCARO COc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccccc2)cc1 ZINC000006727934 571243905 /nfs/dbraw/zinc/24/39/05/571243905.db2.gz HGXVDDVKAGBVNC-VWLOTQADSA-N 1 0 374.528 5.073 50 10 FKCARO COc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccccc2)cc1 ZINC000006727937 204263936 /nfs/dbraw/zinc/26/39/36/204263936.db2.gz HGXVDDVKAGBVNC-RUZDIDTESA-N 1 0 374.528 5.073 50 10 FKCARO CCCCOC(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000006997383 206206830 /nfs/dbraw/zinc/20/68/30/206206830.db2.gz VYBJHJOINUUNKK-UHFFFAOYSA-N 1 0 370.452 6.089 50 10 FKCARO Oc1ccc2ccccc2c1C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1 ZINC000007091982 204289594 /nfs/dbraw/zinc/28/95/94/204289594.db2.gz VYCPBPKHGMDUHT-LJQANCHMSA-N 1 0 360.482 5.492 50 10 FKCARO Oc1ccc2ccccc2c1C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1 ZINC000007091985 571260783 /nfs/dbraw/zinc/26/07/83/571260783.db2.gz VYCPBPKHGMDUHT-IBGZPJMESA-N 1 0 360.482 5.492 50 10 FKCARO C[N@H+](Cc1ccc(Br)s1)Cc1c(O)ccc2ccccc21 ZINC000008040357 571358631 /nfs/dbraw/zinc/35/86/31/571358631.db2.gz LJYJOXHMIYYDBV-UHFFFAOYSA-N 1 0 362.292 5.001 50 10 FKCARO Cc1cc(C[NH2+][C@@H](C)c2ccccn2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000008710945 571057168 /nfs/dbraw/zinc/05/71/68/571057168.db2.gz HFHLDYQUZUQWIV-HNNXBMFYSA-N 1 0 373.422 5.359 50 10 FKCARO Cc1cc(C[NH2+][C@H](C)c2ccccn2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000008710946 206217061 /nfs/dbraw/zinc/21/70/61/206217061.db2.gz HFHLDYQUZUQWIV-OAHLLOKOSA-N 1 0 373.422 5.359 50 10 FKCARO c1sc(Nc2c3ccccc3[nH+]c3ccccc32)nc1-c1ccccc1 ZINC000009360043 204364998 /nfs/dbraw/zinc/36/49/98/204364998.db2.gz XIHSGUIFABXCNK-UHFFFAOYSA-N 1 0 353.450 6.255 50 10 FKCARO C[C@@H]1CCCC[N@@H+]1Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1O ZINC000011913338 207329708 /nfs/dbraw/zinc/32/97/08/207329708.db2.gz YUVFHXMHAVVPMS-OAHLLOKOSA-N 1 0 366.892 5.635 50 10 FKCARO C[C@H]1CCCC[N@@H+]1Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1O ZINC000011913339 570711288 /nfs/dbraw/zinc/71/12/88/570711288.db2.gz YUVFHXMHAVVPMS-HNNXBMFYSA-N 1 0 366.892 5.635 50 10 FKCARO Oc1ccc(-c2ccccc2)cc1C[N@H+]1CC=C(c2ccc(F)cc2)CC1 ZINC000012213737 570727966 /nfs/dbraw/zinc/72/79/66/570727966.db2.gz CKNCMGNXLGAVNT-UHFFFAOYSA-N 1 0 359.444 5.488 50 10 FKCARO Oc1ccc(-c2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCCCCC1 ZINC000012244212 570731007 /nfs/dbraw/zinc/73/10/07/570731007.db2.gz UMJXIKWVRDDVDN-UHFFFAOYSA-N 1 0 366.892 5.637 50 10 FKCARO CCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCC)cc2)cc1 ZINC000012471018 571318776 /nfs/dbraw/zinc/31/87/76/571318776.db2.gz LRPHVKPAMBWIRF-QPLCGJKRSA-N 1 0 366.549 7.858 50 10 FKCARO C[C@@H]([NH2+]Cc1cc(-c2ccc(F)cc2)ccc1O)c1cccc2ccccc21 ZINC000012513249 207384406 /nfs/dbraw/zinc/38/44/06/207384406.db2.gz BXXDFYGLOUVLEC-QGZVFWFLSA-N 1 0 371.455 6.202 50 10 FKCARO C[C@H]([NH2+]Cc1cc(-c2ccc(F)cc2)ccc1O)c1cccc2ccccc21 ZINC000012513254 570749101 /nfs/dbraw/zinc/74/91/01/570749101.db2.gz BXXDFYGLOUVLEC-KRWDZBQOSA-N 1 0 371.455 6.202 50 10 FKCARO CCN(CC)c1ccc(C[NH2+]CCc2ccc(Cl)cc2Cl)cc1 ZINC000013723122 220089198 /nfs/dbraw/zinc/08/91/98/220089198.db2.gz SUASKFUGAZKBOF-UHFFFAOYSA-N 1 0 351.321 5.172 50 10 FKCARO C[N@H+](Cc1cccs1)Cc1c(O)ccc2cc(Br)ccc21 ZINC000014125203 570516792 /nfs/dbraw/zinc/51/67/92/570516792.db2.gz KVLNJXZXHDMBFC-UHFFFAOYSA-N 1 0 362.292 5.001 50 10 FKCARO C[N@H+](Cc1ccsc1)Cc1cc(-c2nc3ccccc3s2)ccc1O ZINC000014882728 211104567 /nfs/dbraw/zinc/10/45/67/211104567.db2.gz HOXIPONFZMNJSI-UHFFFAOYSA-N 1 0 366.511 5.362 50 10 FKCARO Oc1ccc(-c2ccc(F)cc2)cc1C[NH2+]Cc1cccc2ccccc21 ZINC000014998895 211113002 /nfs/dbraw/zinc/11/30/02/211113002.db2.gz UONLOKWTZDIXAZ-UHFFFAOYSA-N 1 0 357.428 5.641 50 10 FKCARO CCN(CC[NH+](CC)CC)c1ccc(/C=C\c2ccnc3ccccc23)cc1 ZINC000017162407 571275217 /nfs/dbraw/zinc/27/52/17/571275217.db2.gz MEPDCPZVVXCQDR-KAMYIIQDSA-N 1 0 373.544 5.573 50 10 FKCARO CCN1C(=CC=Cc2scc[n+]2CC)Sc2c1ccc1ccccc21 ZINC000020070258 570909479 /nfs/dbraw/zinc/90/94/79/570909479.db2.gz BJPZMDUXDLTLRH-UHFFFAOYSA-N 1 0 365.547 5.756 50 10 FKCARO CC[n+]1c(/C=C2\Sc3ccc(Cl)cc3N2C)ccc2cc(C)ccc21 ZINC000020070322 211266019 /nfs/dbraw/zinc/26/60/19/211266019.db2.gz SJCAWRCUOYKXHX-UHFFFAOYSA-N 1 0 367.925 5.650 50 10 FKCARO Cc1ccc(C[NH+](Cc2ccccc2)Cc2ccccc2)c(O)c1C(C)C ZINC000020357345 524419806 /nfs/dbraw/zinc/41/98/06/524419806.db2.gz RZPNVLKSNONMIZ-UHFFFAOYSA-N 1 0 359.513 6.026 50 10 FKCARO Oc1ccc(-c2nc3ccccc3s2)cc1C[N@@H+]1CCc2ccccc2C1 ZINC000020999713 211302582 /nfs/dbraw/zinc/30/25/82/211302582.db2.gz QUMPXWVTPKKPBT-UHFFFAOYSA-N 1 0 372.493 5.227 50 10 FKCARO CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000029329346 571342325 /nfs/dbraw/zinc/34/23/25/571342325.db2.gz IGUQEQPYIKLRQU-UHFFFAOYSA-N 1 0 372.428 5.352 50 10 FKCARO CN(C)c1ccc(/C=C/C2=[N+](C)c3c(ccc4ccccc34)C2(C)C)cc1 ZINC000032106252 571310062 /nfs/dbraw/zinc/31/00/62/571310062.db2.gz KEOPWLPMCBOKQT-UHFFFAOYSA-N 1 0 355.505 5.625 50 10 FKCARO O=C(c1ccccc1)c1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000032290210 263393119 /nfs/dbraw/zinc/39/31/19/263393119.db2.gz BFKBPUPIWVEPGH-UHFFFAOYSA-N 1 0 374.443 6.363 50 10 FKCARO Cc1ccc([C@H](c2cc(Br)ccc2O)[NH+]2CCCCC2)cc1 ZINC000032801371 570808379 /nfs/dbraw/zinc/80/83/79/570808379.db2.gz WEIYVBBYFYWASH-LJQANCHMSA-N 1 0 360.295 5.038 50 10 FKCARO Cc1ccc([C@@H](c2cc(Br)ccc2O)[NH+]2CCCCC2)cc1 ZINC000032801374 570808324 /nfs/dbraw/zinc/80/83/24/570808324.db2.gz WEIYVBBYFYWASH-IBGZPJMESA-N 1 0 360.295 5.038 50 10 FKCARO Oc1ccc(Br)cc1C[N@@H+]1CCCCC[C@@H]1c1cccs1 ZINC000033087160 571062022 /nfs/dbraw/zinc/06/20/22/571062022.db2.gz MDELHUOQUQHEAI-OAHLLOKOSA-N 1 0 366.324 5.334 50 10 FKCARO Oc1ccc(Br)cc1C[N@@H+]1CCCCC[C@H]1c1cccs1 ZINC000033087161 571062113 /nfs/dbraw/zinc/06/21/13/571062113.db2.gz MDELHUOQUQHEAI-HNNXBMFYSA-N 1 0 366.324 5.334 50 10 FKCARO C[NH+](C)CC/C=C1\c2cc(Cl)ccc2Sc2cc(F)c(F)cc21 ZINC000033335528 571064220 /nfs/dbraw/zinc/06/42/20/571064220.db2.gz HPZDITUOJVLIFB-UUILKARUSA-N 1 0 351.849 5.466 50 10 FKCARO C[NH+](C)CC/C=C1\c2ccc(F)cc2Sc2cc(F)c(Cl)cc21 ZINC000033335529 204967798 /nfs/dbraw/zinc/96/77/98/204967798.db2.gz WBJVNHWOQYRUQG-UUILKARUSA-N 1 0 351.849 5.466 50 10 FKCARO Cc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2O)cc1 ZINC000036347272 571248827 /nfs/dbraw/zinc/24/88/27/571248827.db2.gz GQSSTKCVDYPSMB-JOCHJYFZSA-N 1 0 366.892 5.151 50 10 FKCARO Cc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2O)cc1 ZINC000036347273 205009671 /nfs/dbraw/zinc/00/96/71/205009671.db2.gz GQSSTKCVDYPSMB-QFIPXVFZSA-N 1 0 366.892 5.151 50 10 FKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccccc2Cl)c1 ZINC000036347412 205010611 /nfs/dbraw/zinc/01/06/11/205010611.db2.gz KBURPJWQRWUELV-QFIPXVFZSA-N 1 0 366.892 5.151 50 10 FKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccccc2Cl)c1 ZINC000036347413 571248493 /nfs/dbraw/zinc/24/84/93/571248493.db2.gz KBURPJWQRWUELV-JOCHJYFZSA-N 1 0 366.892 5.151 50 10 FKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(Cl)cc2)c1 ZINC000036347466 571248496 /nfs/dbraw/zinc/24/84/96/571248496.db2.gz BXVPCZBSMXKSPA-QFIPXVFZSA-N 1 0 366.892 5.151 50 10 FKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(Cl)cc2)c1 ZINC000036347467 205010014 /nfs/dbraw/zinc/01/00/14/205010014.db2.gz BXVPCZBSMXKSPA-JOCHJYFZSA-N 1 0 366.892 5.151 50 10 FKCARO CC(C)c1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2O)cc1 ZINC000036348037 208154486 /nfs/dbraw/zinc/15/44/86/208154486.db2.gz CZYLGFWXRVEAKK-XMMPIXPASA-N 1 0 360.501 5.312 50 10 FKCARO CC(C)c1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2O)cc1 ZINC000036348038 571249077 /nfs/dbraw/zinc/24/90/77/571249077.db2.gz CZYLGFWXRVEAKK-DEOSSOPVSA-N 1 0 360.501 5.312 50 10 FKCARO CCc1ccccc1[C@@H]1c2cccn2CCC[N@H+]1Cc1cc(C)ccc1O ZINC000036348586 571248968 /nfs/dbraw/zinc/24/89/68/571248968.db2.gz BEYZOCUZNUHNCI-XMMPIXPASA-N 1 0 360.501 5.060 50 10 FKCARO CCc1ccccc1[C@H]1c2cccn2CCC[N@H+]1Cc1cc(C)ccc1O ZINC000036348587 571249103 /nfs/dbraw/zinc/24/91/03/571249103.db2.gz BEYZOCUZNUHNCI-DEOSSOPVSA-N 1 0 360.501 5.060 50 10 FKCARO CN(Cc1ccccc1)c1ccc(/C=C/c2sc3ccccc3[n+]2C)cc1 ZINC000036382713 210848400 /nfs/dbraw/zinc/84/84/00/210848400.db2.gz ZOHHUNPGGRFPSQ-UHFFFAOYSA-N 1 0 371.529 5.533 50 10 FKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(C)c(C)c2)c1 ZINC000037523539 205028441 /nfs/dbraw/zinc/02/84/41/205028441.db2.gz IDPSQOUAIYWVAZ-DEOSSOPVSA-N 1 0 360.501 5.114 50 10 FKCARO Cc1ccc(O)c(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(C)c(C)c2)c1 ZINC000037523540 205028477 /nfs/dbraw/zinc/02/84/77/205028477.db2.gz IDPSQOUAIYWVAZ-XMMPIXPASA-N 1 0 360.501 5.114 50 10 FKCARO Oc1ccccc1[C@H]1[NH2+]C[C@@H](c2ccccc2Cl)c2c3ccccc3[nH]c21 ZINC000039361351 208212704 /nfs/dbraw/zinc/21/27/04/208212704.db2.gz UBCQQVGTOQAIHQ-HTAPYJJXSA-N 1 0 374.871 5.351 50 10 FKCARO Oc1ccccc1[C@@H]1[NH2+]C[C@@H](c2ccccc2Cl)c2c3ccccc3[nH]c21 ZINC000039361352 208210008 /nfs/dbraw/zinc/21/00/08/208210008.db2.gz UBCQQVGTOQAIHQ-JTSKRJEESA-N 1 0 374.871 5.351 50 10 FKCARO C/C(=C\C(C)=C1\Sc2ccccc2N1C)c1sc2ccccc2[n+]1C ZINC000049597394 206089149 /nfs/dbraw/zinc/08/91/49/206089149.db2.gz HSLGGEYXDQPGQX-UHFFFAOYSA-N 1 0 365.547 5.603 50 10 FKCARO Cc1ccc(C(=O)C2CC[NH+](Cc3cc(C(C)C)c(C)cc3O)CC2)cc1 ZINC000059580022 571135335 /nfs/dbraw/zinc/13/53/35/571135335.db2.gz YJHBVCYALLXWGQ-UHFFFAOYSA-N 1 0 365.517 5.227 50 10 FKCARO Cc1ccc([C@@H](Nc2cccc(C)n2)c2ccc3cccnc3c2O)s1 ZINC000075280287 571159645 /nfs/dbraw/zinc/15/96/45/571159645.db2.gz CFQOQWKLBZBYLG-FQEVSTJZSA-N 1 0 361.470 5.215 50 10 FKCARO Cc1ccc([C@H](Nc2cccc(C)n2)c2ccc3cccnc3c2O)s1 ZINC000075280288 571159667 /nfs/dbraw/zinc/15/96/67/571159667.db2.gz CFQOQWKLBZBYLG-HXUWFJFHSA-N 1 0 361.470 5.215 50 10 FKCARO Oc1ccccc1[C@H](c1ccccc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000095944185 209087797 /nfs/dbraw/zinc/08/77/97/209087797.db2.gz FJJUESQYFXOZLI-VWLOTQADSA-N 1 0 357.497 5.436 50 10 FKCARO Oc1ccccc1[C@@H](c1ccccc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000095944186 571332435 /nfs/dbraw/zinc/33/24/35/571332435.db2.gz FJJUESQYFXOZLI-RUZDIDTESA-N 1 0 357.497 5.436 50 10 FKCARO CC[NH+](CC)CCNc1ccc(NN=C2C=CC(=O)C=C2)c2ccccc12 ZINC000096026665 571334108 /nfs/dbraw/zinc/33/41/08/571334108.db2.gz YVRSPWOVYBVGLA-OCOZRVBESA-N 1 0 362.477 5.715 50 10 FKCARO CN(C)c1ccc(/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc1 ZINC000146572203 570547538 /nfs/dbraw/zinc/54/75/38/570547538.db2.gz KIUPFQASVSSCAV-MDZDMXLPSA-N 1 0 354.583 6.861 50 10 FKCARO O=[N+](Nc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000225253404 210176880 /nfs/dbraw/zinc/17/68/80/210176880.db2.gz SMTIFVQNFODRNK-UHFFFAOYSA-N 1 0 357.025 5.029 50 10 FKCARO CN(C)c1ccc(/C=C/c2cc[n+](C)c3c2cccc3-c2ccccc2)cc1 ZINC000248085337 571317083 /nfs/dbraw/zinc/31/70/83/571317083.db2.gz WIFCTTYBZPIVNC-UHFFFAOYSA-N 1 0 365.500 5.568 50 10 FKCARO CC1=C(N=Nc2ccccc2)C[C@H](c2ccccc2)[N@H+](Cc2ccccc2)C1 ZINC000252627977 571289175 /nfs/dbraw/zinc/28/91/75/571289175.db2.gz SFIAKTNOAHDQME-RUZDIDTESA-N 1 0 367.496 6.692 50 10 FKCARO CC1=C(N=Nc2ccccc2)C[C@@H](c2ccccc2)[N@H+](Cc2ccccc2)C1 ZINC000252627978 571289208 /nfs/dbraw/zinc/28/92/08/571289208.db2.gz SFIAKTNOAHDQME-VWLOTQADSA-N 1 0 367.496 6.692 50 10 FKCARO Oc1ccc(-c2nc3ccccc3s2)cc1C[NH2+]Cc1cccc(F)c1 ZINC000299755294 210009719 /nfs/dbraw/zinc/00/97/19/210009719.db2.gz FXVDICQHPHJQDE-UHFFFAOYSA-N 1 0 364.445 5.098 50 10 FKCARO Cc1cc(N=Nc2ccccc2)c(C(C)C)cc1[N+](=O)Nc1ccccc1 ZINC000367920838 223144491 /nfs/dbraw/zinc/14/44/91/223144491.db2.gz VPANRYKOHPECNE-UHFFFAOYSA-N 1 0 359.453 6.971 50 10 FKCARO C[C@@H](c1cccc(-c2ccc(Oc3ccc(N)cn3)cc2)c1)[NH+]1CCCC1 ZINC000426563196 570609226 /nfs/dbraw/zinc/60/92/26/570609226.db2.gz USFGINXZFMMZCN-KRWDZBQOSA-N 1 0 359.473 5.280 50 10 FKCARO C[C@H](c1cccc(-c2ccc(Oc3ccc(N)cn3)cc2)c1)[NH+]1CCCC1 ZINC000426563201 570609435 /nfs/dbraw/zinc/60/94/35/570609435.db2.gz USFGINXZFMMZCN-QGZVFWFLSA-N 1 0 359.473 5.280 50 10 FKCARO CN1c2ccccc2S/C1=C1\C=C(c2sc3ccccc3[n+]2C)CC1 ZINC000685944395 571104602 /nfs/dbraw/zinc/10/46/02/571104602.db2.gz HHPFZUZBLPANTA-UHFFFAOYSA-N 1 0 363.531 5.357 50 10 FKCARO CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)[n+](C)c3ccccc23)cc1 ZINC000685944544 571104621 /nfs/dbraw/zinc/10/46/21/571104621.db2.gz VXNACUUPJQKUKV-UHFFFAOYSA-N 1 0 365.500 5.568 50 10 FKCARO CN1c2ccccc2S/C1=C1\C=CC(c2sc3ccccc3[n+]2C)=C1 ZINC000685944805 571104547 /nfs/dbraw/zinc/10/45/47/571104547.db2.gz ZHUYTQQBDZIJSY-UHFFFAOYSA-N 1 0 361.515 5.133 50 10 FKCARO