smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1 ZINC000002502828 209368737 /nfs/dbraw/zinc/36/87/37/209368737.db2.gz IPCYHANDABLLHX-QFIPXVFZSA-N 1 0 385.467 5.244 50 10 GKCARO CCCCCCC(=O)Oc1ccc([N+](=O)Nc2ccc(CCCC)cc2)cc1 ZINC000225298824 209187577 /nfs/dbraw/zinc/18/75/77/209187577.db2.gz BVYCNTDYROWCRW-UHFFFAOYSA-N 1 0 383.512 6.722 50 10 GKCARO CCN1c2ccc(OC)cc2S/C1=C\c1ccc2ccc(C)cc2[n+]1CC ZINC000004535112 204051072 /nfs/dbraw/zinc/05/10/72/204051072.db2.gz XJJAOKMLOHICHF-UHFFFAOYSA-N 1 0 377.533 5.395 50 10 GKCARO Cc1oc2ccc(O)c(C[NH+]3CCCC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000005182489 204118420 /nfs/dbraw/zinc/11/84/20/204118420.db2.gz HYHICOOCSYDHAI-UHFFFAOYSA-N 1 0 398.890 5.257 50 10 GKCARO COc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccc(C)cc2)cc1 ZINC000006727926 204195075 /nfs/dbraw/zinc/19/50/75/204195075.db2.gz ALMYGIXQGFKCQY-AREMUKBSSA-N 1 0 388.555 5.381 50 10 GKCARO COc1cc([N+]#N)c(OC)cc1N=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000257345492 206183648 /nfs/dbraw/zinc/18/36/48/206183648.db2.gz VTOWZOJOEIGNGU-UHFFFAOYSA-N 1 0 383.171 5.819 50 10 GKCARO Oc1c([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000001463149 206382853 /nfs/dbraw/zinc/38/28/53/206382853.db2.gz LQWNWLCRLWPUPR-HXUWFJFHSA-N 1 0 386.417 5.535 50 10 GKCARO COc1ccc(/N=N/c2c(C)n(C)c3cccc(C[NH+]4CCCCC4)c32)cc1 ZINC000004689509 220748239 /nfs/dbraw/zinc/74/82/39/220748239.db2.gz ZJPMCMIGKOMOIT-OCOZRVBESA-N 1 0 376.504 5.897 50 10 GKCARO COc1ccc2ccc(O)c(C[N@H+](C)Cc3ccc(Br)s3)c2c1 ZINC000007782219 221011693 /nfs/dbraw/zinc/01/16/93/221011693.db2.gz NMTYNVOBPOKEDX-UHFFFAOYSA-N 1 0 392.318 5.010 50 10 GKCARO Oc1ccccc1C[NH+]1CCC(c2n[nH]cc2-c2ccc3ccccc3c2)CC1 ZINC000011784532 221125003 /nfs/dbraw/zinc/12/50/03/221125003.db2.gz RPVNMWRFFWGQJV-UHFFFAOYSA-N 1 0 383.495 5.315 50 10 GKCARO Oc1cc2c(cc1C[NH+]1CCN(c3cccc(Cl)c3)CC1)oc1ccccc12 ZINC000058159407 136154691 /nfs/dbraw/zinc/15/46/91/136154691.db2.gz REDNYMFGPBJDPJ-UHFFFAOYSA-N 1 0 392.886 5.267 50 10 GKCARO Cc1ccc(-c2c[nH]nc2[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)cc1 ZINC000020598816 570269640 /nfs/dbraw/zinc/26/96/40/570269640.db2.gz CBRMZNJPKRDNDB-KRWDZBQOSA-N 1 0 381.907 5.124 50 10 GKCARO Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc2c1C(=O)C[N+]#N ZINC000004760389 570404051 /nfs/dbraw/zinc/40/40/51/570404051.db2.gz PRAFOVJKDYMUFE-UHFFFAOYSA-N 1 0 390.657 5.654 50 10 GKCARO Cc1ccnc(N[C@@H](c2ccccc2Cl)c2ccc3cccnc3c2O)c1 ZINC000005588681 570447750 /nfs/dbraw/zinc/44/77/50/570447750.db2.gz BKOLRAXMMXDABH-NRFANRHFSA-N 1 0 375.859 5.499 50 10 GKCARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182554 570495883 /nfs/dbraw/zinc/49/58/83/570495883.db2.gz IXPXHTIFIUQBBL-INIZCTEOSA-N 1 0 392.499 5.382 50 10 GKCARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@@H]3C)c2c1C(=O)Nc1ccccc1 ZINC000005182534 570495965 /nfs/dbraw/zinc/49/59/65/570495965.db2.gz NTLNEQWBZYKIFO-HNNXBMFYSA-N 1 0 378.472 5.074 50 10 GKCARO CN(C)c1ccc(C[NH2+]CC[C@@H](c2ccc(F)cc2)c2ccc(Cl)cc2)cc1 ZINC000006671925 570528408 /nfs/dbraw/zinc/52/84/08/570528408.db2.gz HQJJLYANGNGZPV-XMMPIXPASA-N 1 0 396.937 5.857 50 10 GKCARO COc1cccc([C@@H](c2ccc3c(OC)cccc3c2O)[NH+]2CCCCC2)c1 ZINC000013732515 570783304 /nfs/dbraw/zinc/78/33/04/570783304.db2.gz ZYACLUDBACJWRH-QHCPKHFHSA-N 1 0 377.484 5.138 50 10 GKCARO Cn1c(-c2ccc(-c3ccccc3)cc2)c[nH+]c1NCc1cc(Cl)ccc1O ZINC000004678504 570824783 /nfs/dbraw/zinc/82/47/83/570824783.db2.gz OENPHDCMPVXWST-UHFFFAOYSA-N 1 0 389.886 5.725 50 10 GKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@@H+]3CCC[C@H](C)C3)c21 ZINC000000634124 212143290 /nfs/dbraw/zinc/14/32/90/212143290.db2.gz PITXMSAZLCZDMS-INIZCTEOSA-N 1 0 393.483 5.214 50 10 GKCARO CCN1C(c2ccccc2C)=CS/C1=C\c1ccc2cc(C)ccc2[n+]1CC ZINC000004362277 204040336 /nfs/dbraw/zinc/04/03/36/204040336.db2.gz OYDCWIINLYJOES-UHFFFAOYSA-N 1 0 387.572 6.130 50 10 GKCARO CN(C)c1ccc(C[NH2+]CC[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1 ZINC000004116408 204027827 /nfs/dbraw/zinc/02/78/27/204027827.db2.gz HBBWDSHZHIREBM-VWLOTQADSA-N 1 0 380.576 5.050 50 10 GKCARO Cc1oc2ccc(O)c(C[N@H+]3CCC[C@H](C)C3)c2c1C(=O)Nc1ccccc1C ZINC000005182593 204117618 /nfs/dbraw/zinc/11/76/18/204117618.db2.gz AYMYIKSUYDGIEW-HNNXBMFYSA-N 1 0 392.499 5.239 50 10 GKCARO Cc1oc2ccc(O)c(C[NH+]3CCCCC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000005182495 204118516 /nfs/dbraw/zinc/11/85/16/204118516.db2.gz PKMDQVFPLKWUQA-UHFFFAOYSA-N 1 0 392.499 5.302 50 10 GKCARO CCN1c2ccccc2S/C1=C\c1cc(C)c2cc(C)cc(C)c2[n+]1CC ZINC000020070223 204701207 /nfs/dbraw/zinc/70/12/07/204701207.db2.gz SZMDDFSASPAFKG-UHFFFAOYSA-N 1 0 375.561 6.003 50 10 GKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@@H+]3CCCC[C@H]3C)c21 ZINC000000634112 206290378 /nfs/dbraw/zinc/29/03/78/206290378.db2.gz PEENJXFCZVHDDY-MRXNPFEDSA-N 1 0 393.483 5.357 50 10 GKCARO CCN1c2ccc(NC(C)=O)cc2S/C1=C\c1ccc2ccccc2[n+]1CC ZINC000005127496 206592575 /nfs/dbraw/zinc/59/25/75/206592575.db2.gz IYYRYYPASVADAQ-UHFFFAOYSA-O 1 0 390.532 5.036 50 10 GKCARO CCN1c2ccccc2S/C1=C\c1cc(C)c2cc(C)c(C)cc2[n+]1CC ZINC000020070230 207176304 /nfs/dbraw/zinc/17/63/04/207176304.db2.gz KIAJNNPLLJGJSD-UHFFFAOYSA-N 1 0 375.561 6.003 50 10 GKCARO Oc1ccc(-c2cccnc2)cc1C[N@H+](CCc1ccccc1)Cc1ccccc1 ZINC000020453291 207194514 /nfs/dbraw/zinc/19/45/14/207194514.db2.gz OHXQQXWRMXDFQK-UHFFFAOYSA-N 1 0 394.518 5.699 50 10 GKCARO CN(C)c1ccc(C[NH2+]CC[C@]2(Cc3ccccc3)CCOC(C)(C)C2)cc1 ZINC000004116407 220683199 /nfs/dbraw/zinc/68/31/99/220683199.db2.gz HBBWDSHZHIREBM-RUZDIDTESA-N 1 0 380.576 5.050 50 10 GKCARO CCN1c2ccc3ccccc3c2SC1=Cc1cc[n+](CC)c2ccc(C)cc12 ZINC000005173959 220839458 /nfs/dbraw/zinc/83/94/58/220839458.db2.gz RNEKAWXGQLBFCM-UHFFFAOYSA-N 1 0 397.567 6.565 50 10 GKCARO Oc1ccc2cc(Br)ccc2c1C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000016353582 221360776 /nfs/dbraw/zinc/36/07/76/221360776.db2.gz YPAYLTLVZAAMJM-GFCCVEGCSA-N 1 0 388.227 5.082 50 10 GKCARO OCC1CCN(c2ccc(C[NH2+][C@@H](c3ccccc3)C3CCCCC3)cc2)CC1 ZINC000095462790 136179427 /nfs/dbraw/zinc/17/94/27/136179427.db2.gz HPWCZSIYUUEMMQ-SANMLTNESA-N 1 0 392.587 5.307 50 10 GKCARO Cc1ccc([C@@]2(CC[NH2+]Cc3ccc(N(C)C)cc3)CCO[C@@H](C(C)C)C2)cc1 ZINC000002212071 570279068 /nfs/dbraw/zinc/27/90/68/570279068.db2.gz PASVNSLWOIJXES-FTJBHMTQSA-N 1 0 394.603 5.314 50 10 GKCARO CCCC[N@H+](Cc1ccccc1)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000002893961 570317299 /nfs/dbraw/zinc/31/72/99/570317299.db2.gz OTPIQWGABDQMJC-UHFFFAOYSA-N 1 0 381.604 6.790 50 10 GKCARO Oc1ccc2ccc(C34CC5CC(CC(C5)C3)C4)cc2c1C[NH+]1CCCCC1 ZINC000005192096 570499200 /nfs/dbraw/zinc/49/92/00/570499200.db2.gz WZBAKCJVZINJQR-UHFFFAOYSA-N 1 0 375.556 5.999 50 10 GKCARO Cc1ccsc1[C@H]1CCCCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000033087163 570519944 /nfs/dbraw/zinc/51/99/44/570519944.db2.gz AMIIPLSKVZSRLT-MRXNPFEDSA-N 1 0 380.351 5.642 50 10 GKCARO CN(C)c1ccc(C[NH2+]CC[C@H](c2ccc(F)cc2)c2ccc(Cl)cc2)cc1 ZINC000006671927 570528510 /nfs/dbraw/zinc/52/85/10/570528510.db2.gz HQJJLYANGNGZPV-DEOSSOPVSA-N 1 0 396.937 5.857 50 10 GKCARO CC1=NN(c2ccccc2)C(=O)C1=CNc1c2ccccc2[nH+]c2ccccc21 ZINC000102570077 570542444 /nfs/dbraw/zinc/54/24/44/570542444.db2.gz BUCDLIYWWSCTBK-HMMYKYKNSA-N 1 0 378.435 5.107 50 10 GKCARO C[NH+](C)CCCNc1ccc(/N=N/c2cccc3cnccc32)c2ccccc12 ZINC000071767060 570652168 /nfs/dbraw/zinc/65/21/68/570652168.db2.gz MINAYBYJPXUPDY-BYYHNAKLSA-N 1 0 383.499 6.167 50 10 GKCARO CN(C)c1ccc(/C=C/C2=[N+](C)c3ccc(Br)cc3C2(C)C)cc1 ZINC000005173770 570659799 /nfs/dbraw/zinc/65/97/99/570659799.db2.gz YFAZIFUKXUWKPE-UHFFFAOYSA-N 1 0 384.341 5.235 50 10 GKCARO CN1c2ccccc2S/C1=C\C=C\c1cc(C(C)(C)C)cc(C(C)(C)C)[n+]1C ZINC000685944540 570675854 /nfs/dbraw/zinc/67/58/54/570675854.db2.gz VVJPMOCNYDAUPM-UHFFFAOYSA-N 1 0 393.620 6.203 50 10 GKCARO CC[n+]1c(/C=C2\C=Cc3cc(C)ccc3N2CC)sc2ccc(OC)cc21 ZINC000003121966 570680339 /nfs/dbraw/zinc/68/03/39/570680339.db2.gz PUEMQYFVCQNTAA-UHFFFAOYSA-N 1 0 377.533 5.420 50 10 GKCARO Oc1cc2c(cc1C[NH+](Cc1ccccc1)Cc1ccccc1)oc1ccccc12 ZINC000089832629 570916714 /nfs/dbraw/zinc/91/67/14/570916714.db2.gz JJSUEGMTQKTYJV-UHFFFAOYSA-N 1 0 393.486 6.494 50 10 GKCARO C[NH+](C)CC/C=C1\c2ccccc2Sc2c(Cl)cc(Cl)c(Cl)c21 ZINC000002193129 570994526 /nfs/dbraw/zinc/99/45/26/570994526.db2.gz RTQZONZWALSHHP-KPKJPENVSA-N 1 0 384.759 6.495 50 10 GKCARO C[N@H+](Cc1ccc(Cl)c(Cl)c1)Cc1cc2c(cc1O)[nH]c1ccccc12 ZINC000012844761 210017546 /nfs/dbraw/zinc/01/75/46/210017546.db2.gz VBQJLAGDGBQYIH-UHFFFAOYSA-N 1 0 385.294 5.966 50 10 GKCARO CCN1c2c(sc3ccccc32)C=C/C1=C\c1ccc2ccccc2[n+]1CC ZINC000003656607 209451908 /nfs/dbraw/zinc/45/19/08/209451908.db2.gz HGSJLTRJDWZXLL-UHFFFAOYSA-N 1 0 383.540 6.256 50 10 GKCARO CN(C)c1ccc(C[NH+](CCc2ccccc2)Cc2ccc(N(C)C)cc2)cc1 ZINC000002370562 209359935 /nfs/dbraw/zinc/35/99/35/209359935.db2.gz YPRIEYHAHULERO-UHFFFAOYSA-N 1 0 387.571 5.064 50 10 GKCARO COc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)Cc2ccccc2)cc1 ZINC000001780265 209338680 /nfs/dbraw/zinc/33/86/80/209338680.db2.gz BTFZOEQLSLYVIO-XMMPIXPASA-N 1 0 388.555 5.267 50 10 biogenic GKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@@H+]3CCCC[C@@H]3C)c21 ZINC000000634116 212142903 /nfs/dbraw/zinc/14/29/03/212142903.db2.gz PEENJXFCZVHDDY-INIZCTEOSA-N 1 0 393.483 5.357 50 10 GKCARO CCn1c2cc(Cl)c(Cl)cc2[n+](CC)c1/C=C/N(C)c1ccccc1 ZINC000001234984 203899029 /nfs/dbraw/zinc/89/90/29/203899029.db2.gz JPDANWNFKJVSKB-UHFFFAOYSA-N 1 0 375.323 5.383 50 10 GKCARO CCN1c2cc(C)c(C)cc2S/C1=C/c1ccc2cc(C)ccc2[n+]1CC ZINC000003656563 204018217 /nfs/dbraw/zinc/01/82/17/204018217.db2.gz LHQFSVNOINPHTO-UHFFFAOYSA-N 1 0 375.561 6.003 50 10 GKCARO CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(C)cc2)CCO1 ZINC000004817570 204078226 /nfs/dbraw/zinc/07/82/26/204078226.db2.gz HJQBQTWMUGNATN-UIOOFZCWSA-N 1 0 394.603 5.458 50 10 GKCARO CCn1c2ccccc2c2c1cccc2[C@H]1[NH2+]Cc2ccccc2-n2cccc21 ZINC000055211415 205145774 /nfs/dbraw/zinc/14/57/74/205145774.db2.gz WFTBTRWAKYARQC-AREMUKBSSA-N 1 0 377.491 5.798 50 10 GKCARO CCCCCCC(=O)Oc1ccc(N[N+](=O)c2ccc(CCCC)cc2)cc1 ZINC000225384353 206258151 /nfs/dbraw/zinc/25/81/51/206258151.db2.gz VOBOESYPMUELPU-UHFFFAOYSA-N 1 0 383.512 6.722 50 10 GKCARO Cc1cccc(C[N@@H+]2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c1O ZINC000067919632 211028257 /nfs/dbraw/zinc/02/82/57/211028257.db2.gz OLTXQZYHAUIROI-UHFFFAOYSA-N 1 0 395.886 5.121 50 10 GKCARO CCN1c2sc3ccccc3c2C=C/C1=C\c1ccc2ccccc2[n+]1CC ZINC000020060161 207175822 /nfs/dbraw/zinc/17/58/22/207175822.db2.gz HDRUKYRQIDVKPX-UHFFFAOYSA-N 1 0 383.540 6.256 50 10 GKCARO CC(C)c1ccc2c(c1)[C@H](N1CC[NH+](C)CC1)Cc1cc(Cl)ccc1S2 ZINC000019801750 570220744 /nfs/dbraw/zinc/22/07/44/570220744.db2.gz RSDRRIUOEDMMLC-HXUWFJFHSA-N 1 0 386.992 5.459 50 10 GKCARO Cc1ccc([C@@]2(CC[NH2+]Cc3ccc(N(C)C)cc3)CCO[C@H](C(C)C)C2)cc1 ZINC000002212074 570279118 /nfs/dbraw/zinc/27/91/18/570279118.db2.gz PASVNSLWOIJXES-UIOOFZCWSA-N 1 0 394.603 5.314 50 10 GKCARO CC(C)(C)c1cc([C@H](c2ccccc2O)[NH+]2CCCCC2)cc(C(C)(C)C)c1O ZINC000002269724 570280760 /nfs/dbraw/zinc/28/07/60/570280760.db2.gz VPDSZFFCLBKLKX-HSZRJFAPSA-N 1 0 395.587 6.268 50 10 GKCARO CC[n+]1c(/C=C2\C=Cc3cc(OC)ccc3N2CC)sc2cc(C)c(C)cc21 ZINC000005128452 570422308 /nfs/dbraw/zinc/42/23/08/570422308.db2.gz YODJYSRSAYXPPQ-UHFFFAOYSA-N 1 0 391.560 5.728 50 10 GKCARO Cc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)[C@@H]2CCOC(C)(C)C2)cc1 ZINC000002810300 570535836 /nfs/dbraw/zinc/53/58/36/570535836.db2.gz ILKGFZGCTFIHGF-ILBGXUMGSA-N 1 0 394.603 5.530 50 10 GKCARO COc1ccc(N2CC[NH+](Cc3csc(C)c3-c3ccc(C)cc3)CC2)cc1 ZINC000006797751 570597685 /nfs/dbraw/zinc/59/76/85/570597685.db2.gz TYYBKIMJCGAKGV-UHFFFAOYSA-N 1 0 392.568 5.363 50 10 GKCARO CC(C)CC[C@H](CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccc(OC(C)C)cc1 ZINC000005478019 570608242 /nfs/dbraw/zinc/60/82/42/570608242.db2.gz FTDDCFRUIADAQB-XMMPIXPASA-N 1 0 396.619 6.240 50 10 GKCARO CCc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2O)cc1 ZINC000036348098 570630776 /nfs/dbraw/zinc/63/07/76/570630776.db2.gz MKYONUCYGXKGDV-QHCPKHFHSA-N 1 0 380.919 5.405 50 10 GKCARO CC[n+]1c(/C=C/C=C/N(C(C)=O)c2ccccc2)sc2ccc3ccccc3c21 ZINC000004976980 570655918 /nfs/dbraw/zinc/65/59/18/570655918.db2.gz OCYKRVAGZMCDBK-UHFFFAOYSA-N 1 0 399.539 5.942 50 10 GKCARO CCC(/C=C1/Sc2cc(O)ccc2N1C)=C/c1sc2cc(O)ccc2[n+]1C ZINC000685944224 570675208 /nfs/dbraw/zinc/67/52/08/570675208.db2.gz DHSYSBYHNGDOSV-UHFFFAOYSA-O 1 0 397.545 5.014 50 10 GKCARO CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1 ZINC000685944430 570675425 /nfs/dbraw/zinc/67/54/25/570675425.db2.gz KYYSOJFNBVMLRP-UHFFFAOYSA-N 1 0 391.538 6.082 50 10 GKCARO CCN1c2ccc(C)cc2S/C1=C\c1ccc2ccc(OC)cc2[n+]1CC ZINC000004535113 570846660 /nfs/dbraw/zinc/84/66/60/570846660.db2.gz FYXWPEPXWFWLCZ-UHFFFAOYSA-N 1 0 377.533 5.395 50 10 GKCARO CC(C)(C)c1cc(Nc2c3ccccc3[nH+]c3ccccc32)cc(C(C)(C)C)c1O ZINC000004733025 570947886 /nfs/dbraw/zinc/94/78/86/570947886.db2.gz OBNXQMNMFBQWPP-UHFFFAOYSA-N 1 0 398.550 7.432 50 10 GKCARO Oc1ccc2ccccc2c1C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000007778591 571036500 /nfs/dbraw/zinc/03/65/00/571036500.db2.gz GYKNCMUFQFWVHR-NRFANRHFSA-N 1 0 375.468 5.044 50 10 GKCARO C[N@H+](Cc1cccs1)Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1O ZINC000014881812 210129165 /nfs/dbraw/zinc/12/91/65/210129165.db2.gz UFWKTIFPIIRAQB-UHFFFAOYSA-N 1 0 394.927 5.954 50 10 GKCARO CC[C@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(C)cc2)CCO1 ZINC000003999367 209458664 /nfs/dbraw/zinc/45/86/64/209458664.db2.gz HJQBQTWMUGNATN-CLJLJLNGSA-N 1 0 394.603 5.458 50 10 biogenic GKCARO CCCC[C@H](CC)C[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C ZINC000003181683 209415327 /nfs/dbraw/zinc/41/53/27/209415327.db2.gz NPKKTUVOKMMLIZ-NRFANRHFSA-N 1 0 395.636 6.932 50 10 GKCARO CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000001641562 209335846 /nfs/dbraw/zinc/33/58/46/209335846.db2.gz MENNADYZPJFLRS-ZEQRLZLVSA-N 1 0 381.560 6.074 50 10 GKCARO CC[N@H+](CC[C@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1 ZINC000003999253 209231434 /nfs/dbraw/zinc/23/14/34/209231434.db2.gz KLOPJCYKQLMTCP-SANMLTNESA-N 1 0 394.603 5.492 50 10 biogenic GKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCCCCC3)c21 ZINC000000634131 209227487 /nfs/dbraw/zinc/22/74/87/209227487.db2.gz WCGCXQQWRRQKEG-UHFFFAOYSA-N 1 0 393.483 5.358 50 10 GKCARO O=c1cc(-c2ccccc2)c2ccc3c(O)c(C[NH+]4CCCCC4)ccc3c2o1 ZINC000000634086 212166564 /nfs/dbraw/zinc/16/65/64/212166564.db2.gz JUOJDKUPDWVTTD-UHFFFAOYSA-N 1 0 385.463 5.305 50 10 GKCARO Cc1cc(C=C2Sc3ccc4ccccc4c3N2C)cc(C)[n+]1-c1ccccc1 ZINC000003178986 203988664 /nfs/dbraw/zinc/98/86/64/203988664.db2.gz TZTQCGXNHOZFIB-UHFFFAOYSA-N 1 0 395.551 6.590 50 10 GKCARO CCN1C=C(c2ccc(C)cc2)S/C1=C/c1ccc2cc(C)ccc2[n+]1CC ZINC000003656588 204018143 /nfs/dbraw/zinc/01/81/43/204018143.db2.gz YWSRRWVEKASEBE-UHFFFAOYSA-N 1 0 387.572 6.130 50 10 GKCARO CC(C)[C@H]1C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2)CCO1 ZINC000003999658 204022480 /nfs/dbraw/zinc/02/24/80/204022480.db2.gz MFJHMTFOCRVPES-JWQCQUIFSA-N 1 0 380.576 5.005 50 10 biogenic GKCARO CCOC(=O)c1c(C)oc2ccc(O)c(C[N@@H+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c21 ZINC000005182757 204117704 /nfs/dbraw/zinc/11/77/04/204117704.db2.gz IHEALTAVBHOTTP-WNSKOXEYSA-N 1 0 385.504 5.024 50 10 GKCARO CCN1c2c(cc(C)cc2C)S/C1=C\c1ccc2ccc(C)cc2[n+]1CC ZINC000020070236 204701061 /nfs/dbraw/zinc/70/10/61/204701061.db2.gz WTHBFUGAZQREEH-UHFFFAOYSA-N 1 0 375.561 6.003 50 10 GKCARO COc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)Cc2ccccc2)cc1 ZINC000001780262 206391916 /nfs/dbraw/zinc/39/19/16/206391916.db2.gz BTFZOEQLSLYVIO-DEOSSOPVSA-N 1 0 388.555 5.267 50 10 biogenic GKCARO CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(C)cc2)CCO1 ZINC000004817569 206557984 /nfs/dbraw/zinc/55/79/84/206557984.db2.gz HJQBQTWMUGNATN-FTJBHMTQSA-N 1 0 394.603 5.458 50 10 GKCARO Oc1ccc2cc(Br)ccc2c1C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000016353584 221360980 /nfs/dbraw/zinc/36/09/80/221360980.db2.gz YPAYLTLVZAAMJM-LBPRGKRZSA-N 1 0 388.227 5.082 50 10 GKCARO CCn1c2ccccc2c2c1cccc2[C@@H]1[NH2+]Cc2ccccc2-n2cccc21 ZINC000055211417 222017477 /nfs/dbraw/zinc/01/74/77/222017477.db2.gz WFTBTRWAKYARQC-SANMLTNESA-N 1 0 377.491 5.798 50 10 GKCARO CN(C)c1ccc(/C=C\C=C/C2=[N+](c3ccccc3)c3ccccc3C2(C)C)cc1 ZINC000095913110 222360970 /nfs/dbraw/zinc/36/09/70/222360970.db2.gz ISYAIRIYIVECIF-UHFFFAOYSA-N 1 0 393.554 6.589 50 10 GKCARO Cc1cc(C=C2Sc3ccccc3N2C)cc(C)[n+]1-c1ccc(C(C)C)cc1 ZINC000003175105 570329170 /nfs/dbraw/zinc/32/91/70/570329170.db2.gz CQMHEIRSPAAEGK-UHFFFAOYSA-N 1 0 387.572 6.560 50 10 GKCARO Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1 ZINC000003831401 570351191 /nfs/dbraw/zinc/35/11/91/570351191.db2.gz QMHSXPLYMTVAMK-UHFFFAOYSA-N 1 0 382.531 5.308 50 10 world GKCARO CN(C)c1ccc(C[NH2+]CC[C@@H](Cc2ccccc2)[C@H]2CCOC(C)(C)C2)cc1 ZINC000003999297 570353616 /nfs/dbraw/zinc/35/36/16/570353616.db2.gz BHBPSUYHNUDVJC-ZEQRLZLVSA-N 1 0 394.603 5.296 50 10 biogenic GKCARO CN(C)c1ccc(C[NH2+]CC[C@@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1 ZINC000003999296 570353731 /nfs/dbraw/zinc/35/37/31/570353731.db2.gz BHBPSUYHNUDVJC-BJKOFHAPSA-N 1 0 394.603 5.296 50 10 biogenic GKCARO Oc1cc(-c2ccccc2)ccc1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000005023386 570424758 /nfs/dbraw/zinc/42/47/58/570424758.db2.gz XURWJYFDMYDFJG-UHFFFAOYSA-N 1 0 379.503 6.262 50 10 GKCARO CC/C(C=C1Sc2ccccc2N1CC)=C/c1sc2ccccc2[n+]1CC ZINC000001803847 570459357 /nfs/dbraw/zinc/45/93/57/570459357.db2.gz YFDKDIJSGUTRFF-UHFFFAOYSA-N 1 0 393.601 6.476 50 10 GKCARO Cc1oc2ccc(O)c(C[NH+]3CCCC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000005182478 570496323 /nfs/dbraw/zinc/49/63/23/570496323.db2.gz DRDMKYMSTDVHJF-UHFFFAOYSA-N 1 0 392.499 5.418 50 10 GKCARO Cc1ccsc1[C@@H]1CCCCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000033087162 570519758 /nfs/dbraw/zinc/51/97/58/570519758.db2.gz AMIIPLSKVZSRLT-INIZCTEOSA-N 1 0 380.351 5.642 50 10 GKCARO Cc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)[C@H]2CCOC(C)(C)C2)cc1 ZINC000002810298 570535706 /nfs/dbraw/zinc/53/57/06/570535706.db2.gz ILKGFZGCTFIHGF-UKILVPOCSA-N 1 0 394.603 5.530 50 10 GKCARO Cn1c(-c2ccc(Cl)c(Cl)c2)c[nH+]c1NCc1cc(Cl)ccc1O ZINC000004678266 570824248 /nfs/dbraw/zinc/82/42/48/570824248.db2.gz ZSOREVHEXNSYIU-UHFFFAOYSA-N 1 0 382.678 5.365 50 10 GKCARO CN(C)c1ccc(/C=C2/c3ccccc3-c3c2sc(-c2ccccc2)[n+]3C)cc1 ZINC000016975570 570921231 /nfs/dbraw/zinc/92/12/31/570921231.db2.gz LJAIMYDIQZEPCO-QJOMJCCJSA-N 1 0 395.551 5.875 50 10 GKCARO CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1 ZINC000004794799 570993350 /nfs/dbraw/zinc/99/33/50/570993350.db2.gz ZPMLWCNMSTVVDE-RPBOFIJWSA-N 1 0 398.566 5.289 50 10 GKCARO CC[C@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1 ZINC000004794801 570993386 /nfs/dbraw/zinc/99/33/86/570993386.db2.gz ZPMLWCNMSTVVDE-JWQCQUIFSA-N 1 0 398.566 5.289 50 10 GKCARO CC(C)(C)c1cc(C[NH+]2CCN(Cc3ccccc3)CC2)c(O)c(C(C)(C)C)c1 ZINC000019633988 571022300 /nfs/dbraw/zinc/02/23/00/571022300.db2.gz OROPZOODADQDSL-UHFFFAOYSA-N 1 0 394.603 5.305 50 10 GKCARO Oc1ccc2ccccc2c1C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000007778590 571036008 /nfs/dbraw/zinc/03/60/08/571036008.db2.gz GYKNCMUFQFWVHR-OAQYLSRUSA-N 1 0 375.468 5.044 50 10 GKCARO Oc1c([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCCCC2)ccc2cccnc21 ZINC000001463150 212245493 /nfs/dbraw/zinc/24/54/93/212245493.db2.gz LQWNWLCRLWPUPR-FQEVSTJZSA-N 1 0 386.417 5.535 50 10 GKCARO CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(C)cc2)CCO1 ZINC000003999368 204023199 /nfs/dbraw/zinc/02/31/99/204023199.db2.gz HJQBQTWMUGNATN-IZZNHLLZSA-N 1 0 394.603 5.458 50 10 biogenic GKCARO CCN1c2cc(C)cc(C)c2S/C1=C\c1ccc2ccc(C)cc2[n+]1CC ZINC000020070249 204699946 /nfs/dbraw/zinc/69/99/46/204699946.db2.gz WEZKLQQUMGLNAN-UHFFFAOYSA-N 1 0 375.561 6.003 50 10 GKCARO Oc1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000037523141 205027331 /nfs/dbraw/zinc/02/73/31/205027331.db2.gz KEFOMMJEVYBVDI-NRFANRHFSA-N 1 0 386.417 5.208 50 10 GKCARO CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000001641565 206388316 /nfs/dbraw/zinc/38/83/16/206388316.db2.gz MENNADYZPJFLRS-DNQXCXABSA-N 1 0 381.560 6.074 50 10 GKCARO COc1ccccc1-[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C ZINC000005500655 136194963 /nfs/dbraw/zinc/19/49/63/136194963.db2.gz WYBZIJBKCXMOCE-UHFFFAOYSA-N 1 0 375.517 5.446 50 10 GKCARO Oc1ccc2ccccc2c1[C@H](c1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000002074786 570273372 /nfs/dbraw/zinc/27/33/72/570273372.db2.gz BOFXEAJNXZDDLI-QFIPXVFZSA-N 1 0 396.328 5.883 50 10 GKCARO C[NH+](C)CC/C=C1/c2cc(Br)sc2SCc2ccccc21 ZINC000000715906 570303009 /nfs/dbraw/zinc/30/30/09/570303009.db2.gz MAKQLASNAWMDLT-RIYZIHGNSA-N 1 0 380.376 5.500 50 10 GKCARO CC(C)[C@H]1C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2)CCO1 ZINC000003999656 570353670 /nfs/dbraw/zinc/35/36/70/570353670.db2.gz MFJHMTFOCRVPES-RPBOFIJWSA-N 1 0 380.576 5.005 50 10 biogenic GKCARO Cn1c2ccccc2n(C)c1=[N+]=Nc1c(Nc2ccccc2)ccc2ccccc21 ZINC000004115899 570358046 /nfs/dbraw/zinc/35/80/46/570358046.db2.gz ZPUJSRIHDTUPBA-UHFFFAOYSA-O 1 0 392.486 6.315 50 10 GKCARO Cn1c2ccccc2c(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c1-c1ccccc1 ZINC000004365585 570371042 /nfs/dbraw/zinc/37/10/42/570371042.db2.gz VEIQMIFGPISKCW-UHFFFAOYSA-N 1 0 391.538 6.565 50 10 GKCARO CCCCCCOc1ccc(N[N+](=O)c2ccc(OCCCCCC)cc2)cc1 ZINC000005082261 570428413 /nfs/dbraw/zinc/42/84/13/570428413.db2.gz GWRSINRMEBHRIO-QPLCGJKRSA-N 1 0 398.547 7.531 50 10 GKCARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182557 570495951 /nfs/dbraw/zinc/49/59/51/570495951.db2.gz IXPXHTIFIUQBBL-MRXNPFEDSA-N 1 0 392.499 5.382 50 10 GKCARO Cc1oc2ccc(O)c(C[NH+]3CCCCCC3)c2c1C(=O)Nc1ccc(C)cc1 ZINC000005182729 570496428 /nfs/dbraw/zinc/49/64/28/570496428.db2.gz WHZKKSJWHVBOII-UHFFFAOYSA-N 1 0 392.499 5.384 50 10 aggregator GKCARO Cc1oc2ccc(O)c(C[NH+]3CCCCCC3)c2c1C(=O)Nc1ccccc1C ZINC000005182716 570496508 /nfs/dbraw/zinc/49/65/08/570496508.db2.gz MBSYHCUMNRMHPB-UHFFFAOYSA-N 1 0 392.499 5.384 50 10 GKCARO CC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)c(C[NH+]3CCCCC3)c21 ZINC000034066272 570530941 /nfs/dbraw/zinc/53/09/41/570530941.db2.gz JSSAGTXBVWXBGA-UHFFFAOYSA-N 1 0 376.500 5.141 50 10 GKCARO COc1ccc([C@@H](CC[NH2+]Cc2ccc(N(C)C)cc2)c2ccc(C)cc2)cc1 ZINC000006727932 570554446 /nfs/dbraw/zinc/55/44/46/570554446.db2.gz ALMYGIXQGFKCQY-SANMLTNESA-N 1 0 388.555 5.381 50 10 GKCARO Oc1ccccc1CN(Cc1ccco1)Cc1ccc(Cl)nc1C(F)(F)F ZINC000170605226 570863785 /nfs/dbraw/zinc/86/37/85/570863785.db2.gz OUYMEPVTWZRXTK-UHFFFAOYSA-N 1 0 396.796 5.255 50 10 GKCARO Ic1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000004588008 570922414 /nfs/dbraw/zinc/92/24/14/570922414.db2.gz YPTKKTRAGNKREQ-UHFFFAOYSA-N 1 0 396.231 5.736 50 10 GKCARO COc1cccc([C@H](c2ccc3c(OC)cccc3c2O)[NH+]2CCCCC2)c1 ZINC000013732512 210085996 /nfs/dbraw/zinc/08/59/96/210085996.db2.gz ZYACLUDBACJWRH-HSZRJFAPSA-N 1 0 377.484 5.138 50 10 GKCARO Cc1ccc2ccc([C@H](Nc3ccccn3)c3cccc(Cl)c3)c(O)c2n1 ZINC000002502830 209368449 /nfs/dbraw/zinc/36/84/49/209368449.db2.gz AQPFIEMLHIVYAM-HXUWFJFHSA-N 1 0 375.859 5.499 50 10 GKCARO CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(O)c(C[NH+]2CCCCC2)c1 ZINC000001641564 209334761 /nfs/dbraw/zinc/33/47/61/209334761.db2.gz MENNADYZPJFLRS-BJKOFHAPSA-N 1 0 381.560 6.074 50 10 GKCARO CC[C@@H](c1ccc(O)c(C[NH+]2CCCCC2)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000001641563 212252950 /nfs/dbraw/zinc/25/29/50/212252950.db2.gz MENNADYZPJFLRS-RPWUZVMVSA-N 1 0 381.560 6.074 50 10 GKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[NH+]3CCC(C)CC3)c21 ZINC000002667117 212146742 /nfs/dbraw/zinc/14/67/42/212146742.db2.gz YDARBKORYFGQMH-UHFFFAOYSA-N 1 0 393.483 5.214 50 10 GKCARO Cc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)[C@@H]2CCOC(C)(C)C2)cc1 ZINC000002810301 203965852 /nfs/dbraw/zinc/96/58/52/203965852.db2.gz ILKGFZGCTFIHGF-NOZRDPDXSA-N 1 0 394.603 5.530 50 10 GKCARO CCN1C=C(c2ccccc2C)S/C1=C/c1ccc2cc(C)ccc2[n+]1CC ZINC000003656592 204018475 /nfs/dbraw/zinc/01/84/75/204018475.db2.gz KZXAEPSQCDNSID-UHFFFAOYSA-N 1 0 387.572 6.130 50 10 GKCARO CC(C)[C@@H]1C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2)CCO1 ZINC000003999657 204022451 /nfs/dbraw/zinc/02/24/51/204022451.db2.gz MFJHMTFOCRVPES-LOSJGSFVSA-N 1 0 380.576 5.005 50 10 biogenic GKCARO COc1ccc(Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000004178526 204031800 /nfs/dbraw/zinc/03/18/00/204031800.db2.gz DCRXOHMAJCONGE-UHFFFAOYSA-N 1 0 391.474 6.884 50 10 GKCARO Cc1oc2ccc(O)c(C[N@H+]3CCCC[C@H]3C)c2c1C(=O)Nc1ccccc1 ZINC000005182536 204118113 /nfs/dbraw/zinc/11/81/13/204118113.db2.gz NTLNEQWBZYKIFO-OAHLLOKOSA-N 1 0 378.472 5.074 50 10 GKCARO Ic1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000005422253 204130805 /nfs/dbraw/zinc/13/08/05/204130805.db2.gz WSBBFKYDUKUANF-UHFFFAOYSA-N 1 0 396.231 5.736 50 10 GKCARO CC[C@@H]1CCCC[N@@H+]1Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1[O-] ZINC000001107987 206352562 /nfs/dbraw/zinc/35/25/62/206352562.db2.gz DHLUXVBUPADWQA-LJQANCHMSA-N 1 0 377.484 5.239 50 10 GKCARO Cc1cccc(-c2c[nH]nc2[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000019739544 207157408 /nfs/dbraw/zinc/15/74/08/207157408.db2.gz UYJKVJJUUZXJNX-QGZVFWFLSA-N 1 0 381.907 5.124 50 10 GKCARO CC[NH+]1CCN([C@@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1 ZINC000019802328 210298294 /nfs/dbraw/zinc/29/82/94/210298294.db2.gz RSZANTQJONILJX-OAQYLSRUSA-N 1 0 384.564 5.335 50 10 GKCARO Cc1ccc([C@]2(CC[NH2+]Cc3ccc(N(C)C)cc3)CCO[C@@H](C(C)C)C2)cc1 ZINC000002212073 220510907 /nfs/dbraw/zinc/51/09/07/220510907.db2.gz PASVNSLWOIJXES-CLJLJLNGSA-N 1 0 394.603 5.314 50 10 GKCARO OCC1CCN(c2ccc(C[NH2+][C@H](c3ccccc3)C3CCCCC3)cc2)CC1 ZINC000095462791 136179351 /nfs/dbraw/zinc/17/93/51/136179351.db2.gz HPWCZSIYUUEMMQ-AREMUKBSSA-N 1 0 392.587 5.307 50 10 GKCARO CC(C)[C@@H]1C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2)CCO1 ZINC000003999655 570353643 /nfs/dbraw/zinc/35/36/43/570353643.db2.gz MFJHMTFOCRVPES-DQEYMECFSA-N 1 0 380.576 5.005 50 10 biogenic GKCARO CN(C)c1ccc(C[NH2+]CC[C@H](Cc2ccccc2)[C@H]2CCOC(C)(C)C2)cc1 ZINC000003999299 570353920 /nfs/dbraw/zinc/35/39/20/570353920.db2.gz BHBPSUYHNUDVJC-RPWUZVMVSA-N 1 0 394.603 5.296 50 10 biogenic GKCARO CCCC[C@@H](CC)C[n+]1c(C)cc(C=C2Sc3ccccc3N2CC)cc1C ZINC000006569813 570479680 /nfs/dbraw/zinc/47/96/80/570479680.db2.gz NPKKTUVOKMMLIZ-OAQYLSRUSA-N 1 0 395.636 6.932 50 10 GKCARO Cc1oc2ccc(O)c(C[N@H+]3CCC[C@@H](C)C3)c2c1C(=O)Nc1ccccc1C ZINC000005182594 570495979 /nfs/dbraw/zinc/49/59/79/570495979.db2.gz AYMYIKSUYDGIEW-OAHLLOKOSA-N 1 0 392.499 5.239 50 10 GKCARO CC[C@@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCCC1 ZINC000005182644 570496558 /nfs/dbraw/zinc/49/65/58/570496558.db2.gz FADPSCDBRRILSK-GOSISDBHSA-N 1 0 398.547 5.274 50 10 GKCARO CC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(O)c(C[NH+]3CCCCC3)c21 ZINC000038897117 570589102 /nfs/dbraw/zinc/58/91/02/570589102.db2.gz UZQMEVWIGCNNSW-UHFFFAOYSA-N 1 0 396.918 5.486 50 10 GKCARO Oc1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347377 570628480 /nfs/dbraw/zinc/62/84/80/570628480.db2.gz NMDLUOBRTZFJGZ-OAQYLSRUSA-N 1 0 386.417 5.208 50 10 GKCARO Oc1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347376 570628803 /nfs/dbraw/zinc/62/88/03/570628803.db2.gz NMDLUOBRTZFJGZ-NRFANRHFSA-N 1 0 386.417 5.208 50 10 GKCARO CCc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cc(Cl)ccc2O)cc1 ZINC000036348097 570630877 /nfs/dbraw/zinc/63/08/77/570630877.db2.gz MKYONUCYGXKGDV-HSZRJFAPSA-N 1 0 380.919 5.405 50 10 GKCARO CCC1=C(c2sc3ccccc3[n+]2C)CC/C1=C1/Sc2ccccc2N1C ZINC000685944582 570675937 /nfs/dbraw/zinc/67/59/37/570675937.db2.gz ONMYCZRRVZJDOY-UHFFFAOYSA-N 1 0 391.585 6.137 50 10 GKCARO Oc1ccc(-c2ccccc2)cc1C[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000055183237 570686221 /nfs/dbraw/zinc/68/62/21/570686221.db2.gz OFCRPRPBKOVUON-UHFFFAOYSA-N 1 0 378.903 5.035 50 10 GKCARO CCn1c2ccc(-c3ccccc3)cc2[n+](CC)c1/C=C/N(C)c1ccccc1 ZINC000003144308 570733558 /nfs/dbraw/zinc/73/35/58/570733558.db2.gz ICGGMUVBHGXUOF-UHFFFAOYSA-N 1 0 382.531 5.743 50 10 GKCARO CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1 ZINC000004794802 570994141 /nfs/dbraw/zinc/99/41/41/570994141.db2.gz ZPMLWCNMSTVVDE-LOSJGSFVSA-N 1 0 398.566 5.289 50 10 GKCARO CCCC(CCC)C[n+]1c(C)cc(C=C2Sc3ccccc3N2C)cc1C ZINC000012758138 571007566 /nfs/dbraw/zinc/00/75/66/571007566.db2.gz YXUZBZADTGMQRI-UHFFFAOYSA-N 1 0 381.609 6.449 50 10 GKCARO CCN1c2cc(C)c3ccccc3c2S/C1=C\c1ccc2ccccc2[n+]1C ZINC000013361872 210058773 /nfs/dbraw/zinc/05/87/73/210058773.db2.gz OSDGNXSGBKSCAR-UHFFFAOYSA-N 1 0 383.540 6.057 50 10 GKCARO CN(C)c1ccc(C[NH2+]CC[C@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1 ZINC000003999298 209458629 /nfs/dbraw/zinc/45/86/29/209458629.db2.gz BHBPSUYHNUDVJC-DNQXCXABSA-N 1 0 394.603 5.296 50 10 biogenic GKCARO CC(C)=CCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 ZINC000001888341 209340733 /nfs/dbraw/zinc/34/07/33/209340733.db2.gz LDPHCAAOIOGJTP-JAIQZWGSSA-N 1 0 399.023 7.059 50 10 GKCARO CCCCN(CCCC)c1cc(O)c(C[NH+](CCCC)CCCC)cc1O ZINC000334162963 209178796 /nfs/dbraw/zinc/17/87/96/209178796.db2.gz KBABDJDEGXUENB-UHFFFAOYSA-N 1 0 378.601 5.907 50 10 GKCARO CN(C)c1ccc(C[NH2+]CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1 ZINC000004138575 206503070 /nfs/dbraw/zinc/50/30/70/206503070.db2.gz QAEVRHQHJWNQEI-ISKFKSNPSA-N 1 0 380.576 5.221 50 10 GKCARO Cc1ccc([C@@H](c2ccccc2O)[N@H+](C)Cc2cnn(-c3ccccc3)c2)cc1 ZINC000095948657 208241812 /nfs/dbraw/zinc/24/18/12/208241812.db2.gz SNVZPIXAGDNWRX-VWLOTQADSA-N 1 0 383.495 5.108 50 10 GKCARO Cc1ccc([C@]2(CC[NH2+]Cc3ccc(N(C)C)cc3)CCO[C@H](C(C)C)C2)cc1 ZINC000002212075 220511560 /nfs/dbraw/zinc/51/15/60/220511560.db2.gz PASVNSLWOIJXES-IZZNHLLZSA-N 1 0 394.603 5.314 50 10 GKCARO Cc1cccc(N2CC[NH+](Cc3cc4oc5ccccc5c4cc3O)CC2)c1C ZINC000058444968 136155499 /nfs/dbraw/zinc/15/54/99/136155499.db2.gz YTSORUKRFIBUDX-UHFFFAOYSA-N 1 0 386.495 5.231 50 10 GKCARO Cc1cccc(-c2c[nH]nc2[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000019739546 570212357 /nfs/dbraw/zinc/21/23/57/570212357.db2.gz UYJKVJJUUZXJNX-KRWDZBQOSA-N 1 0 381.907 5.124 50 10 GKCARO CC[NH+]1CCN([C@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1 ZINC000019802330 570220676 /nfs/dbraw/zinc/22/06/76/570220676.db2.gz RSZANTQJONILJX-NRFANRHFSA-N 1 0 384.564 5.335 50 10 GKCARO CC(C)c1ccc2c(c1)[C@H](N1CC[NH+](C(C)C)CC1)Cc1ccc(F)cc1S2 ZINC000019802332 570220688 /nfs/dbraw/zinc/22/06/88/570220688.db2.gz SIUADEOMEOQVCA-JOCHJYFZSA-N 1 0 398.591 5.724 50 10 GKCARO CC(C)c1ccc2c(c1)[C@@H](N1CC[NH+](C)CC1)Cc1cc(Cl)ccc1S2 ZINC000019801752 570220762 /nfs/dbraw/zinc/22/07/62/570220762.db2.gz RSDRRIUOEDMMLC-FQEVSTJZSA-N 1 0 386.992 5.459 50 10 GKCARO CC(C)(C)c1cc(O)c(O)c(C[NH+]2CCC(c3nc4ccccc4s3)CC2)c1 ZINC000012812769 570226618 /nfs/dbraw/zinc/22/66/18/570226618.db2.gz RZFHSKNXFWSGSV-UHFFFAOYSA-N 1 0 396.556 5.385 50 10 GKCARO Cc1ccc(-c2c[nH]nc2[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3O)C2)cc1 ZINC000020598815 570269540 /nfs/dbraw/zinc/26/95/40/570269540.db2.gz CBRMZNJPKRDNDB-QGZVFWFLSA-N 1 0 381.907 5.124 50 10 GKCARO Oc1ccc2ccccc2c1[C@@H](c1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000002074785 570273507 /nfs/dbraw/zinc/27/35/07/570273507.db2.gz BOFXEAJNXZDDLI-JOCHJYFZSA-N 1 0 396.328 5.883 50 10 GKCARO CCCN1c2ccccc2S/C1=C/C=C/c1sc2ccccc2[n+]1CCC ZINC000002170305 570277020 /nfs/dbraw/zinc/27/70/20/570277020.db2.gz XTXHEIANHUPHJK-UHFFFAOYSA-N 1 0 393.601 6.476 50 10 GKCARO CC(C)(C)c1cc([C@@H](c2ccccc2O)[NH+]2CCCCC2)cc(C(C)(C)C)c1O ZINC000002269723 570280749 /nfs/dbraw/zinc/28/07/49/570280749.db2.gz VPDSZFFCLBKLKX-QHCPKHFHSA-N 1 0 395.587 6.268 50 10 GKCARO CCN1c2c(cc(C)cc2C)S/C1=C\c1cc(C)c2ccccc2[n+]1CC ZINC000020807860 570281594 /nfs/dbraw/zinc/28/15/94/570281594.db2.gz JZVHHOWMMBCPEL-UHFFFAOYSA-N 1 0 375.561 6.003 50 10 GKCARO Cc1ccnc(N[C@H](c2ccccc2Cl)c2ccc3cccnc3c2O)c1 ZINC000005588686 570447709 /nfs/dbraw/zinc/44/77/09/570447709.db2.gz BKOLRAXMMXDABH-OAQYLSRUSA-N 1 0 375.859 5.499 50 10 GKCARO C[NH+](C)CC/C=C1\c2cc(Br)sc2SCc2ccccc21 ZINC000005432392 570593574 /nfs/dbraw/zinc/59/35/74/570593574.db2.gz MAKQLASNAWMDLT-ZSOIEALJSA-N 1 0 380.376 5.500 50 10 GKCARO Oc1ccccc1C[N@@H+]1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1 ZINC000067723565 570787804 /nfs/dbraw/zinc/78/78/04/570787804.db2.gz HMXYIFSAVSOFMX-UHFFFAOYSA-N 1 0 381.479 5.008 50 10 GKCARO CCN1c2ccccc2SC1=Cc1cc(C)[n+](CCCn2ccnc2)c(C)c1 ZINC000012523750 570829853 /nfs/dbraw/zinc/82/98/53/570829853.db2.gz JQLFLAVANIHEQG-UHFFFAOYSA-N 1 0 391.564 5.002 50 10 GKCARO CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(F)cc2)CCO1 ZINC000004794800 570993287 /nfs/dbraw/zinc/99/32/87/570993287.db2.gz ZPMLWCNMSTVVDE-DQEYMECFSA-N 1 0 398.566 5.289 50 10 GKCARO CCCCn1c(-c2ccc(OCC)cc2)c[nH+]c1NCc1cccc(OC)c1O ZINC000004679424 570993790 /nfs/dbraw/zinc/99/37/90/570993790.db2.gz LJOUWCJZBOWVNR-UHFFFAOYSA-N 1 0 395.503 5.075 50 10 GKCARO CCOc1ccc(-[n+]2c(C)cc(C=C3Sc4ccccc4N3C)cc2C)cc1 ZINC000003176135 209413994 /nfs/dbraw/zinc/41/39/94/209413994.db2.gz URJVLAJPOQAPAB-UHFFFAOYSA-N 1 0 389.544 5.836 50 10 GKCARO CCN1c2ccccc2S/C1=C\C(C)=C\c1sc2ccccc2[n+]1CC ZINC000001627076 209333242 /nfs/dbraw/zinc/33/32/42/209333242.db2.gz DGBHUSPLAMIWPQ-UHFFFAOYSA-N 1 0 379.574 6.086 50 10 GKCARO CCOC(=O)c1c(-c2ccccc2)oc2ccc(O)c(C[N@@H+]3CCC[C@@H](C)C3)c21 ZINC000000634121 212142250 /nfs/dbraw/zinc/14/22/50/212142250.db2.gz PITXMSAZLCZDMS-MRXNPFEDSA-N 1 0 393.483 5.214 50 10 GKCARO CCN1c2c(ccc3ccsc32)S/C1=C\c1ccc2cc(C)ccc2[n+]1C ZINC000004535103 204051357 /nfs/dbraw/zinc/05/13/57/204051357.db2.gz NKPOBBNEGFSPBL-UHFFFAOYSA-N 1 0 389.569 6.118 50 10 GKCARO Cc1oc2ccc(O)c(C[NH+]3CCC(C)CC3)c2c1C(=O)Nc1ccccc1C ZINC000005182630 204117679 /nfs/dbraw/zinc/11/76/79/204117679.db2.gz OXSCQGNDXOINPB-UHFFFAOYSA-N 1 0 392.499 5.239 50 10 GKCARO C[N@H+](Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cccc2ccccc21 ZINC000004985731 204099650 /nfs/dbraw/zinc/09/96/50/204099650.db2.gz WLAYEVQRQBPQKO-UHFFFAOYSA-N 1 0 389.583 6.772 50 10 GKCARO CC[C@@H](C)[n+]1c(C)cc(C=C2Sc3ccc4ccccc4c3N2C)cc1C ZINC000006224218 204171153 /nfs/dbraw/zinc/17/11/53/204171153.db2.gz GOVALJVUUKPMBH-MRXNPFEDSA-N 1 0 375.561 6.184 50 10 GKCARO COc1ccc2ccc(O)c(C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)c2c1 ZINC000007092224 204233091 /nfs/dbraw/zinc/23/30/91/204233091.db2.gz VUFOFDNKNDZIRT-HXUWFJFHSA-N 1 0 390.508 5.501 50 10 GKCARO CC[N@H+](CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccc(N(C)C)cc1 ZINC000003999254 206293898 /nfs/dbraw/zinc/29/38/98/206293898.db2.gz KLOPJCYKQLMTCP-AREMUKBSSA-N 1 0 394.603 5.492 50 10 biogenic GKCARO CCN1c2cc(C)cc(C)c2S/C1=C\c1cc(C)c2ccccc2[n+]1CC ZINC000020070242 210314786 /nfs/dbraw/zinc/31/47/86/210314786.db2.gz MHUNOOOWNYNQKJ-UHFFFAOYSA-N 1 0 375.561 6.003 50 10 GKCARO Cc1ccc([C@H](c2ccccc2O)[N@H+](C)Cc2cnn(-c3ccccc3)c2)cc1 ZINC000095948658 222362430 /nfs/dbraw/zinc/36/24/30/222362430.db2.gz SNVZPIXAGDNWRX-RUZDIDTESA-N 1 0 383.495 5.108 50 10 GKCARO CC(C)c1ccc2c(c1)[C@@H](N1CC[NH+](C(C)C)CC1)Cc1ccc(F)cc1S2 ZINC000019802335 570220660 /nfs/dbraw/zinc/22/06/60/570220660.db2.gz SIUADEOMEOQVCA-QFIPXVFZSA-N 1 0 398.591 5.724 50 10 GKCARO C[NH+]1CCN(C2=Cc3ccccc3Sc3c(Cl)c(Cl)ccc32)CC1 ZINC000019802402 570220894 /nfs/dbraw/zinc/22/08/94/570220894.db2.gz QFOUIMGDLRVQOS-UHFFFAOYSA-N 1 0 377.340 5.204 50 10 GKCARO CCCC[NH+](CCCC)CN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000019938692 570232444 /nfs/dbraw/zinc/23/24/44/570232444.db2.gz CRPAZNJCPWTSSK-LGMDPLHJSA-N 1 0 397.009 5.401 50 10 GKCARO CCN(CC)c1ccc(/N=N/c2cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000004521359 570381534 /nfs/dbraw/zinc/38/15/34/570381534.db2.gz LPRLIDYAWCEBPV-UHFFFAOYSA-N 1 0 390.467 5.192 50 10 GKCARO Cc1ccc([C@]2(CC[NH2+]Cc3ccc(N(C)C)cc3)CCOC(C)(C)C2)cc1 ZINC000001819098 570436027 /nfs/dbraw/zinc/43/60/27/570436027.db2.gz DAJOHPXLUUKMGP-RUZDIDTESA-N 1 0 380.576 5.068 50 10 biogenic GKCARO Cc1ccc([C@@]2(CC[NH2+]Cc3ccc(N(C)C)cc3)CCOC(C)(C)C2)cc1 ZINC000001819097 570436199 /nfs/dbraw/zinc/43/61/99/570436199.db2.gz DAJOHPXLUUKMGP-VWLOTQADSA-N 1 0 380.576 5.068 50 10 biogenic GKCARO CC[C@H]1CCCC[N@@H+]1Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCCC1 ZINC000005182646 570496685 /nfs/dbraw/zinc/49/66/85/570496685.db2.gz FADPSCDBRRILSK-SFHVURJKSA-N 1 0 398.547 5.274 50 10 GKCARO Cc1ccc([C@H](CC[NH2+]Cc2ccc(N(C)C)cc2)[C@H]2CCOC(C)(C)C2)cc1 ZINC000002810299 570535895 /nfs/dbraw/zinc/53/58/95/570535895.db2.gz ILKGFZGCTFIHGF-ZCYQVOJMSA-N 1 0 394.603 5.530 50 10 GKCARO CC(C)CC[C@@H](CC[NH2+]Cc1ccc(N(C)C)cc1)c1ccc(OC(C)C)cc1 ZINC000005478018 570608065 /nfs/dbraw/zinc/60/80/65/570608065.db2.gz FTDDCFRUIADAQB-DEOSSOPVSA-N 1 0 396.619 6.240 50 10 GKCARO CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2C)cc1 ZINC000685944533 570675884 /nfs/dbraw/zinc/67/58/84/570675884.db2.gz KYEGOJRXEIUCNB-UHFFFAOYSA-N 1 0 391.538 6.082 50 10 GKCARO COc1ccc2ccc(O)c(C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)c2c1 ZINC000007092228 570788084 /nfs/dbraw/zinc/78/80/84/570788084.db2.gz VUFOFDNKNDZIRT-FQEVSTJZSA-N 1 0 390.508 5.501 50 10 GKCARO Oc1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1cccc(C(F)(F)F)c1 ZINC000037523142 571024399 /nfs/dbraw/zinc/02/43/99/571024399.db2.gz KEFOMMJEVYBVDI-OAQYLSRUSA-N 1 0 386.417 5.208 50 10 GKCARO