smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCN1C(=O)CSC1=S ZINC000003508082 204011439 /nfs/dbraw/zinc/01/14/39/204011439.db2.gz UASQUYPITCWNOP-UHFFFAOYSA-N 0 0 396.446 0.591 50 10 GCCARN O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000006382868 204176173 /nfs/dbraw/zinc/17/61/73/204176173.db2.gz CRBSPTSLPQZADF-UHFFFAOYSA-N 0 0 394.478 0.688 50 10 GCCARN Cc1nc(S(=O)(=O)NCC(=O)NCc2ccc(N3CCCC3)cc2)cn1C ZINC000058264800 205171440 /nfs/dbraw/zinc/17/14/40/205171440.db2.gz JTKCYNRJKALBFF-UHFFFAOYSA-N 0 0 391.497 0.923 50 10 GCCARN COc1ccc(N2CCN(C(=O)Cc3c[nH]c(=O)n(C)c3=O)CC2(C)C)cc1 ZINC000077393093 136172063 /nfs/dbraw/zinc/17/20/63/136172063.db2.gz XTCJPMQOHZMQSN-UHFFFAOYSA-N 0 0 386.452 0.752 50 10 GCCARN CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN2CCOCC2)C1=O ZINC000019994533 570234115 /nfs/dbraw/zinc/23/41/15/570234115.db2.gz DWVANZYGZKKKMZ-BUHFOSPRSA-N 0 0 388.424 0.474 50 10 GCCARN O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020023775 570235085 /nfs/dbraw/zinc/23/50/85/570235085.db2.gz JAIVBWCFXHQVOQ-QXMHVHEDSA-N 0 0 377.832 0.302 50 10 GCCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1c(C)no[n+]1[O-] ZINC000002939450 570319100 /nfs/dbraw/zinc/31/91/00/570319100.db2.gz NMDMXPNTCJTSPM-UHFFFAOYSA-N 0 0 390.377 0.959 50 10 GCCARN O=C1NC(=S)N(CCc2ccccc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 ZINC000102717473 570860274 /nfs/dbraw/zinc/86/02/74/570860274.db2.gz RCSRRGQMSLXJFW-ODUNQGDFSA-N 0 0 391.474 0.668 50 10 GCCARN Nc1nonc1/N=N/N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1nonc1N ZINC000008826607 1200266099 /nfs/dbraw/zinc/26/60/99/1200266099.db2.gz MEJFRHMJQJEIPC-LTGZKZEYSA-N 0 0 389.292 0.669 50 10 GCCARN COc1ccc2c3c(n(NC(=O)C(N)=O)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000824764648 1201650039 /nfs/dbraw/zinc/65/00/39/1201650039.db2.gz WQJJYPYXRAQEKP-UHFFFAOYSA-N 0 0 393.355 0.786 50 10 biogenic GCCARN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC ZINC000001172751 209310016 /nfs/dbraw/zinc/31/00/16/209310016.db2.gz VBIGJNBCRWVBRC-UHFFFAOYSA-N 0 0 378.406 0.942 50 10 GCCARN Cn1c(SCC(=O)NCCN2C(=O)CSC2=S)nnc1C(F)(F)F ZINC000006946248 204227016 /nfs/dbraw/zinc/22/70/16/204227016.db2.gz DCUVYOMTFUVWCB-UHFFFAOYSA-N 0 0 399.445 0.903 50 10 GCCARN O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000019998030 210310796 /nfs/dbraw/zinc/31/07/96/210310796.db2.gz CERHZYYCBWYYOM-SDNWHVSQSA-N 0 0 393.900 0.466 50 10 GCCARN O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020023318 136202555 /nfs/dbraw/zinc/20/25/55/136202555.db2.gz SYGKQLBZKISGSF-SAPNQHFASA-N 0 0 393.447 0.801 50 10 GCCARN CC[NH+](CC)CCNNC=C1C(=O)[N-]C(=O)N(CCc2ccc(F)cc2)C1=O ZINC000020391916 570254031 /nfs/dbraw/zinc/25/40/31/570254031.db2.gz XSUJPMGGKYABEH-DTQAZKPQSA-N 0 0 391.447 0.971 50 10 GCCARN COc1ccc(N2CCN(C3=NCCN3S(=O)(=O)c3c[nH]cn3)CC2)cc1 ZINC000015863904 570279917 /nfs/dbraw/zinc/27/99/17/570279917.db2.gz IZZDXPHDFJVCHY-UHFFFAOYSA-N 0 0 390.469 0.601 50 10 GCCARN O=C1[N-]C(=O)N(CCC2=CCCCC2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000022808810 570329626 /nfs/dbraw/zinc/32/96/26/570329626.db2.gz ISKABIHTLJODFW-JQIJEIRASA-N 0 0 375.473 0.334 50 10 GCCARN O=S(=O)(N1CCOCC1)N1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000032770256 570804347 /nfs/dbraw/zinc/80/43/47/570804347.db2.gz MRCPOWIVXGSGJQ-UHFFFAOYSA-N 0 0 381.498 0.576 50 10 GCCARN O=C1NC(=S)N(CCc2ccccc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 ZINC000102717475 570860367 /nfs/dbraw/zinc/86/03/67/570860367.db2.gz RCSRRGQMSLXJFW-JFBXQDQPSA-N 0 0 391.474 0.668 50 10 GCCARN NS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000103732783 570888575 /nfs/dbraw/zinc/88/85/75/570888575.db2.gz IMIKHMMGDHQERO-GXDHUFHOSA-N 0 0 386.389 0.913 50 10 GCCARN C[NH+]1CCN(NC=C2C(=O)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)CC1 ZINC000001264576 570951335 /nfs/dbraw/zinc/95/13/35/570951335.db2.gz SNKQLJNPEYLMSE-NTCAYCPXSA-N 0 0 375.404 0.923 50 10 GCCARN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)N1CCCC1 ZINC000004649352 204059143 /nfs/dbraw/zinc/05/91/43/204059143.db2.gz AWXYNNZTHHZIMC-UHFFFAOYSA-N 0 0 389.433 0.611 50 10 GCCARN Cc1cccc(C(=O)NCC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1 ZINC000031421520 204902895 /nfs/dbraw/zinc/90/28/95/204902895.db2.gz VHPYHFVDGJBDGV-UHFFFAOYSA-N 0 0 380.448 0.977 50 10 GCCARN CN(C)c1ccc(CNC(=O)N(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000040150056 205058982 /nfs/dbraw/zinc/05/89/82/205058982.db2.gz HGCJEQIBNSELBB-CQSZACIVSA-N 0 0 382.486 0.197 50 10 GCCARN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000006174352 205818973 /nfs/dbraw/zinc/81/89/73/205818973.db2.gz GZNLQDGMVPZDFM-HNNXBMFYSA-N 0 0 384.392 0.776 50 10 biogenic GCCARN CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022734142 205965482 /nfs/dbraw/zinc/96/54/82/205965482.db2.gz AQGYSZCVZGXIEJ-LJQANCHMSA-N 0 0 388.512 0.941 50 10 GCCARN COC(=O)CN(Cc1cc(Cl)ccc1O)S(=O)(=O)CCS(C)(=O)=O ZINC000095461889 211244302 /nfs/dbraw/zinc/24/43/02/211244302.db2.gz MRHXFIJLFUMINO-UHFFFAOYSA-N 0 0 399.874 0.395 50 10 GCCARN COc1ccc(N2C(=O)[N-]C(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000020331850 210328328 /nfs/dbraw/zinc/32/83/28/210328328.db2.gz LHVZLMIPLHAVEI-SSZFMOIBSA-N 0 0 388.424 0.474 50 10 GCCARN CCCN1C(=O)C(=CN[C@H](Cc2ccccc2)C(=O)OC)C(=O)NC1=S ZINC000006907430 570296732 /nfs/dbraw/zinc/29/67/32/570296732.db2.gz BVGHSHAFKGGJGZ-YBEMTRGBSA-N 0 0 375.450 0.898 50 10 GCCARN O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(=O)n(-c2ccccc2)[nH]1 ZINC000004940611 570377616 /nfs/dbraw/zinc/37/76/16/570377616.db2.gz BUFMBTDYMXFCHM-UHFFFAOYSA-N 0 0 398.400 0.698 50 10 GCCARN COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNN3CC[NH+](C)CC3)C2=O)cc1 ZINC000017208528 570701414 /nfs/dbraw/zinc/70/14/14/570701414.db2.gz MNNQEFZGMUSUMI-SSZFMOIBSA-N 0 0 387.440 0.156 50 10 GCCARN COC(=O)C[C@@]1(C(=O)OC)N[C@H](c2cc(C)ccc2O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000065394112 570764978 /nfs/dbraw/zinc/76/49/78/570764978.db2.gz XPEPPVOXLSVDPT-DEXNDLTESA-N 0 0 390.392 0.051 50 10 GCCARN CC(C)NS(=O)(=O)c1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000005699100 570817606 /nfs/dbraw/zinc/81/76/06/570817606.db2.gz LPRRXCBHMAAMCP-UHFFFAOYSA-N 0 0 380.426 0.720 50 10 GCCARN CN(Cc1ccc(N2CCOCC2)cc1)Cn1cnc2c1n(C)c(=O)n(C)c2=O ZINC000012555542 570858443 /nfs/dbraw/zinc/85/84/43/570858443.db2.gz NWRXNQHXWLIOND-UHFFFAOYSA-N 0 0 398.467 0.360 50 10 GCCARN Cc1c(NC=C2C(=O)N(C)C(=S)N(C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000005721397 570903835 /nfs/dbraw/zinc/90/38/35/570903835.db2.gz WEMFTEMRWGYPFN-UHFFFAOYSA-N 0 0 385.449 0.996 50 10 GCCARN Nc1nonc1/N=N/N(CC(=O)Nc1ccccc1[N+](=O)[O-])c1nonc1N ZINC000008442579 230864908 /nfs/dbraw/zinc/86/49/08/230864908.db2.gz BXOWMAIFCUCILB-LTGZKZEYSA-N 0 0 389.292 0.669 50 10 GCCARN COCCNC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000002315172 209356030 /nfs/dbraw/zinc/35/60/30/209356030.db2.gz PUANXCGWMHHZAQ-UHFFFAOYSA-N 0 0 398.419 0.838 50 10 GCCARN CCN1C(=O)C(=CN2CCN(C(=O)c3ccco3)CC2)C(=O)N(CC)C1=S ZINC000000627737 209252085 /nfs/dbraw/zinc/25/20/85/209252085.db2.gz ONLPZHQVNOKLNR-UHFFFAOYSA-N 0 0 390.465 0.917 50 10 GCCARN COCCN1C(=O)/C(=C2\c3ccccc3N(CC(N)=O)C2=O)SC1=S ZINC000004825668 204079023 /nfs/dbraw/zinc/07/90/23/204079023.db2.gz XYPGKBRPACUGGG-SEYXRHQNSA-N 0 0 377.447 0.736 50 10 GCCARN Nc1nonc1/N=N/N(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1nonc1N ZINC000008826608 204291053 /nfs/dbraw/zinc/29/10/53/204291053.db2.gz XJMJKGLJMBKMGY-LTGZKZEYSA-N 0 0 389.292 0.669 50 10 GCCARN CN(C)c1ccc(CN(C)C(=O)CN(CCNS(C)(=O)=O)C2CC2)cc1 ZINC000225844446 206081120 /nfs/dbraw/zinc/08/11/20/206081120.db2.gz RYBGILLPOKJNHP-UHFFFAOYSA-N 0 0 382.530 0.725 50 10 GCCARN O=C1[N-]C(=O)N(CCC2=CCCCC2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000101080222 211610108 /nfs/dbraw/zinc/61/01/08/211610108.db2.gz ISKABIHTLJODFW-PEZBUJJGSA-N 0 0 375.473 0.334 50 10 GCCARN O=C1NC(=S)N(CCc2ccccc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 ZINC000020591790 210350414 /nfs/dbraw/zinc/35/04/14/210350414.db2.gz RCSRRGQMSLXJFW-PCRWRXJSSA-N 0 0 391.474 0.257 50 10 GCCARN Cc1ccccc1N1C(=O)C(=CNCCC[NH+]2CCOCC2)C(=O)[N-]C1=S ZINC000020292397 210326695 /nfs/dbraw/zinc/32/66/95/210326695.db2.gz QJCZWJGKKQZQLM-FYWRMAATSA-N 0 0 388.493 0.939 50 10 GCCARN O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000020025217 210313188 /nfs/dbraw/zinc/31/31/88/210313188.db2.gz MUPVLGUBNXLVDD-SDNWHVSQSA-N 0 0 393.900 0.466 50 10 GCCARN C[C@@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(N2CCOCC2)cc1 ZINC000048374385 570247535 /nfs/dbraw/zinc/24/75/35/570247535.db2.gz FVBGCRQWIUHBBB-CQSZACIVSA-N 0 0 396.451 0.844 50 10 GCCARN C[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(N2CCOCC2)cc1 ZINC000048374384 570247704 /nfs/dbraw/zinc/24/77/04/570247704.db2.gz FVBGCRQWIUHBBB-AWEZNQCLSA-N 0 0 396.451 0.844 50 10 GCCARN C[NH+]1CCN(NC=C2C(=O)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)CC1 ZINC000002594131 570291962 /nfs/dbraw/zinc/29/19/62/570291962.db2.gz SNKQLJNPEYLMSE-QINSGFPZSA-N 0 0 375.404 0.287 50 10 GCCARN CCCN1C(=O)C(=CN[C@@H](Cc2ccccc2)C(=O)OC)C(=O)NC1=S ZINC000006907428 570296833 /nfs/dbraw/zinc/29/68/33/570296833.db2.gz BVGHSHAFKGGJGZ-FZDNWWAKSA-N 0 0 375.450 0.898 50 10 GCCARN COc1ccc(N2CCN(Cc3cc(=O)c(OC)cn3CC(N)=O)CC2)cc1 ZINC000022698753 570532937 /nfs/dbraw/zinc/53/29/37/570532937.db2.gz OWTOGWOXJSJSEZ-UHFFFAOYSA-N 0 0 386.452 0.673 50 10 GCCARN COc1ccc(N2CCN(C(=O)CCCC(=O)N3CCNC(=O)C3)CC2)cc1 ZINC000044903347 570641255 /nfs/dbraw/zinc/64/12/55/570641255.db2.gz DXKODECLNRRCAD-UHFFFAOYSA-N 0 0 388.468 0.473 50 10 GCCARN COC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br ZINC000001198831 642069864 /nfs/dbraw/zinc/06/98/64/642069864.db2.gz NBUNOCORYSMQKU-UHFFFAOYSA-N 0 0 399.222 0.915 50 10 GCCARN NC(=O)C1CCN(c2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2[N+](=O)[O-])CC1 ZINC000004030406 1200119452 /nfs/dbraw/zinc/11/94/52/1200119452.db2.gz VLXQXWMFHQUOIG-UHFFFAOYSA-N 0 0 387.352 0.886 50 10 GCCARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H]1CCS(=O)(=O)C1 ZINC000005347884 530309841 /nfs/dbraw/zinc/30/98/41/530309841.db2.gz IAGXHNYRCPLJRS-ISAHRAOESA-N 0 0 386.476 0.784 50 10 GCCARN Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000004709314 204066688 /nfs/dbraw/zinc/06/66/88/204066688.db2.gz REBALLNOVRPGEB-NSHDSACASA-N 0 0 394.453 0.248 50 10 GCCARN CO[C@@H]1C=C[C@](CNC(=O)c2cc3c(nc4ccccn4c3=O)n2C)(OC)O1 ZINC000004586721 204055912 /nfs/dbraw/zinc/05/59/12/204055912.db2.gz YGNLNMKHYXKLAN-KXBFYZLASA-N 0 0 384.392 0.818 50 10 GCCARN COc1ccc(N(C)CCNC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000072437380 211120878 /nfs/dbraw/zinc/12/08/78/211120878.db2.gz JNEOQQVBIZKKNH-OAHLLOKOSA-N 0 0 398.529 0.766 50 10 GCCARN O=C1NNC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCN(c3ccccc3)C[C@@H]12 ZINC000013606977 136201326 /nfs/dbraw/zinc/20/13/26/136201326.db2.gz JKIBRGVUAHIKQF-QGZVFWFLSA-N 0 0 393.403 0.994 50 10 GCCARN COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3cc(C)on3)CC2)cc1 ZINC000056997779 536698853 /nfs/dbraw/zinc/69/88/53/536698853.db2.gz JPXFLPKVHGFECL-UHFFFAOYSA-N 0 0 387.440 0.869 50 10 GCCARN CCC(=O)N1N=C(c2c([O-])n(C)c(=O)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764586 570833497 /nfs/dbraw/zinc/83/34/97/570833497.db2.gz GTEBDGOVDOOELT-OAHLLOKOSA-N 0 0 399.451 0.943 50 10 GCCARN CN(C)c1ccc(CN(C)C(=O)[C@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1 ZINC000032826614 570840135 /nfs/dbraw/zinc/84/01/35/570840135.db2.gz HCNUQBMBJQTIDS-RDJZCZTQSA-N 0 0 393.509 0.747 50 10 GCCARN COc1ccc(-n2nnnc2CN2CCN(C(=O)c3cc(C)on3)CC2)cc1 ZINC000023134928 570915692 /nfs/dbraw/zinc/91/56/92/570915692.db2.gz OOKSRAOJEURMIN-UHFFFAOYSA-N 0 0 383.412 0.925 50 10 GCCARN CO[C@@H]1C=C[C@@](CNC(=O)c2cc3c(nc4ccccn4c3=O)n2C)(OC)O1 ZINC000004586723 570921883 /nfs/dbraw/zinc/92/18/83/570921883.db2.gz YGNLNMKHYXKLAN-HNAYVOBHSA-N 0 0 384.392 0.818 50 10 GCCARN CCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3cnn(C)c3C)S2)CC1 ZINC000071784915 211062939 /nfs/dbraw/zinc/06/29/39/211062939.db2.gz FPYWKZCIJBCQNO-LCYFTJDESA-N 0 0 383.499 0.666 50 10 GCCARN COc1ccc(N2CCN(C(=O)Cn3cc(C)c(=O)[nH]c3=O)CC2(C)C)cc1 ZINC000077322560 536685091 /nfs/dbraw/zinc/68/50/91/536685091.db2.gz NPLVSOPKKJXZKM-UHFFFAOYSA-N 0 0 386.452 0.981 50 10 GCCARN CC(=O)N1CCN(c2ccc(CNS(=O)(=O)c3ccnn3C)cc2)CC1 ZINC000170604545 570862259 /nfs/dbraw/zinc/86/22/59/570862259.db2.gz FMMRGXDGTZFOIJ-UHFFFAOYSA-N 0 0 377.470 0.567 50 10 GCCARN O=C1NC(=S)N(CCC2=CCCCC2)C(=O)C1=CNCCN1CCOCC1 ZINC000019360290 570979551 /nfs/dbraw/zinc/97/95/51/570979551.db2.gz ZRFBSQXZIQJYOP-JQIJEIRASA-N 0 0 392.525 0.926 50 10 GCCARN CS(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000056199309 1185287014 /nfs/dbraw/zinc/28/70/14/1185287014.db2.gz IXUQHMBSBGQLMP-INIZCTEOSA-N 0 0 381.498 0.811 50 10 GCCARN Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000004709315 204066948 /nfs/dbraw/zinc/06/69/48/204066948.db2.gz REBALLNOVRPGEB-LLVKDONJSA-N 0 0 394.453 0.248 50 10 GCCARN CN(C)c1ccc(CNC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000015832752 204578816 /nfs/dbraw/zinc/57/88/16/204578816.db2.gz ZTJIQJKKDFOKPB-UHFFFAOYSA-N 0 0 398.467 0.596 50 10 GCCARN COc1ccc(N(C)CCNC(=O)C2CCN(S(=O)(=O)N(C)C)CC2)cc1 ZINC000072117788 211070247 /nfs/dbraw/zinc/07/02/47/211070247.db2.gz ZNXXGVCVQLVHTI-UHFFFAOYSA-N 0 0 398.529 0.766 50 10 GCCARN O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000100789090 136196021 /nfs/dbraw/zinc/19/60/21/136196021.db2.gz JAIVBWCFXHQVOQ-VAWYXSNFSA-N 0 0 377.832 0.302 50 10 GCCARN Cc1cccc(N2C(=O)C(=CNCCC[NH+]3CCOCC3)C(=O)[N-]C2=S)c1 ZINC000020292234 570251729 /nfs/dbraw/zinc/25/17/29/570251729.db2.gz KIIOVSCIAHTRFG-DTQAZKPQSA-N 0 0 388.493 0.939 50 10 GCCARN CN(C)c1ccc(CN(C)C(=O)[C@@H]2CC(=O)N([C@H]3CCS(=O)(=O)C3)C2)cc1 ZINC000032826618 570840365 /nfs/dbraw/zinc/84/03/65/570840365.db2.gz HCNUQBMBJQTIDS-WBVHZDCISA-N 0 0 393.509 0.747 50 10 GCCARN CNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n(C)c1 ZINC000008747095 1200256942 /nfs/dbraw/zinc/25/69/42/1200256942.db2.gz COZFMEHKDOWAIF-UHFFFAOYSA-N 0 0 392.481 0.904 50 10 GCCARN COCCN1C(=O)C(=CNc2nc(CC(=O)OC)cs2)C(=O)NC1=S ZINC000105490425 530386859 /nfs/dbraw/zinc/38/68/59/530386859.db2.gz KWDCBVKNYZBAIC-RMKNXTFCSA-N 0 0 384.439 0.044 50 10 GCCARN NS(=O)(=O)c1ccc(-n2cccc2C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000002771463 209383722 /nfs/dbraw/zinc/38/37/22/209383722.db2.gz KTUZOCRYMZWYQY-UHFFFAOYSA-N 0 0 376.419 0.039 50 10 GCCARN COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1O ZINC000217627863 209184836 /nfs/dbraw/zinc/18/48/36/209184836.db2.gz BNTSSBNBEGQPHK-OXRQTFEDSA-N 0 0 394.449 0.853 50 10 GCCARN CN1C(=O)C(=Cc2cccn2-c2ccc(S(N)(=O)=O)cc2)C(=O)N(C)C1=O ZINC000004089319 204026658 /nfs/dbraw/zinc/02/66/58/204026658.db2.gz OHZJIPCQLLXDTC-UHFFFAOYSA-N 0 0 388.405 0.559 50 10 GCCARN CN(Cc1ccc(N2CCOCC2)cc1)C(=O)Cn1cnc2c(cnn2C)c1=O ZINC000010308333 204333978 /nfs/dbraw/zinc/33/39/78/204333978.db2.gz ARMJYTXZWKGRFG-UHFFFAOYSA-N 0 0 396.451 0.625 50 10 GCCARN CN(C)c1ccc(CNC(=O)N(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1 ZINC000040150057 205058498 /nfs/dbraw/zinc/05/84/98/205058498.db2.gz HGCJEQIBNSELBB-AWEZNQCLSA-N 0 0 382.486 0.197 50 10 GCCARN O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000020357429 210329729 /nfs/dbraw/zinc/32/97/29/210329729.db2.gz OLKDDINOJRORKB-RVDMUPIBSA-N 0 0 392.456 0.375 50 10 GCCARN COc1cccc(N2C(=O)[N-]C(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)c1 ZINC000020329758 210329034 /nfs/dbraw/zinc/32/90/34/210329034.db2.gz HLOWCPRAJKBMOG-DTQAZKPQSA-N 0 0 388.424 0.474 50 10 GCCARN O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020291392 210327852 /nfs/dbraw/zinc/32/78/52/210327852.db2.gz WCMNEHCAAOLTKM-NTCAYCPXSA-N 0 0 392.456 0.769 50 10 GCCARN COc1cccc(N2C(=O)[N-]C(=O)C(=CNCCC[NH+]3CCOCC3)C2=O)c1 ZINC000100929934 136196007 /nfs/dbraw/zinc/19/60/07/136196007.db2.gz HLOWCPRAJKBMOG-SSZFMOIBSA-N 0 0 388.424 0.474 50 10 GCCARN O=C1NNC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCN(c3ccccc3)C[C@H]12 ZINC000006670449 136196442 /nfs/dbraw/zinc/19/64/42/136196442.db2.gz JKIBRGVUAHIKQF-KRWDZBQOSA-N 0 0 393.403 0.994 50 10 GCCARN COCCN1C(=O)C(=CNN=c2[nH]c3ccccc3s2)C(=O)NC1=S ZINC000006937872 518058751 /nfs/dbraw/zinc/05/87/51/518058751.db2.gz HJZYKDWAMSHWDR-CMDGGOBGSA-N 0 0 377.451 0.986 50 10 GCCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]CCN3CCOCC3)c2oc1=O ZINC000020649770 570274115 /nfs/dbraw/zinc/27/41/15/570274115.db2.gz GYQXFSRYGTVUEH-UHFFFAOYSA-N 0 0 390.436 0.944 50 10 GCCARN CCCN1C(=O)C(=CNc2ccc(S(=O)(=O)N(C)C)cc2)C(=O)NC1=S ZINC000102908543 570383778 /nfs/dbraw/zinc/38/37/78/570383778.db2.gz QSEIEIKFFGXYJC-RAXLEYEMSA-N 0 0 396.494 0.886 50 10 GCCARN O=C(Cn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21)N1CCOCC1 ZINC000004711430 570396680 /nfs/dbraw/zinc/39/66/80/570396680.db2.gz KBTGAPZDEKBCQW-UHFFFAOYSA-N 0 0 398.444 0.414 50 10 GCCARN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccon3)N3CCOCC3)ccc21 ZINC000022733948 570541409 /nfs/dbraw/zinc/54/14/09/570541409.db2.gz BWAJSMALQVEFFG-QGZVFWFLSA-N 0 0 399.451 0.795 50 10 GCCARN CCC(=O)N1N=C(c2c([O-])n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764583 570833452 /nfs/dbraw/zinc/83/34/52/570833452.db2.gz GTEBDGOVDOOELT-HNNXBMFYSA-N 0 0 399.451 0.943 50 10 GCCARN NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)c1cccc(O)c1O ZINC000170600017 570858293 /nfs/dbraw/zinc/85/82/93/570858293.db2.gz IRKJZRQTEPMVKN-UHFFFAOYSA-N 0 0 392.389 0.491 50 10 GCCARN CC1=NS(=O)(=O)N(C)C=C1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000888105323 1192475746 /nfs/dbraw/zinc/47/57/46/1192475746.db2.gz YYNQBIMUSDAPSA-UHFFFAOYSA-N 0 0 378.454 0.674 50 10 GCCARN O=C(CCS(=O)(=O)C1CCCC1)NCc1ccc(N2CCNC(=O)C2)cc1 ZINC000040134175 1200301787 /nfs/dbraw/zinc/30/17/87/1200301787.db2.gz UYKYGYIKSBIQBE-UHFFFAOYSA-N 0 0 393.509 0.987 50 10 GCCARN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000006620965 531101712 /nfs/dbraw/zinc/10/17/12/531101712.db2.gz JCJPBITXIGUNTN-UHFFFAOYSA-N 0 0 382.467 0.544 50 10 GCCARN COc1ccc(OC)c(N2C(=O)C(=CNCCC[NH+](C)C)C(=O)[N-]C2=S)c1 ZINC000019948939 207173445 /nfs/dbraw/zinc/17/34/45/207173445.db2.gz IHXGTJLQVVXZHA-ACCUITESSA-N 0 0 392.481 0.877 50 10 GCCARN O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020267683 207187201 /nfs/dbraw/zinc/18/72/01/207187201.db2.gz SUIAXLOCCQSZGP-OUKQBFOZSA-N 0 0 376.388 0.604 50 10 GCCARN CN(C)c1ccc(CN(C)C(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1 ZINC000012550815 221205023 /nfs/dbraw/zinc/20/50/23/221205023.db2.gz JFUNBFWWRLJANC-UHFFFAOYSA-N 0 0 384.440 0.158 50 10 GCCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+][C@@H]3CCS(=O)(=O)C3)c2oc1=O ZINC000013629786 221278231 /nfs/dbraw/zinc/27/82/31/221278231.db2.gz YLMZSBSEKHUGML-LLVKDONJSA-N 0 0 395.433 0.799 50 10 GCCARN COc1ccc(N2CCN(Cc3nc(N)nc(N4CCOCC4)n3)CC2)cc1 ZINC000054274707 132442166 /nfs/dbraw/zinc/44/21/66/132442166.db2.gz PJEYSVKUWYFICZ-UHFFFAOYSA-N 0 0 385.472 0.621 50 10 GCCARN COc1ccccc1N1C(=O)C(=CNN2CC[NH+](C)CC2)C(=O)[N-]C1=S ZINC000020292321 570251566 /nfs/dbraw/zinc/25/15/66/570251566.db2.gz BDTSOQUCRFSVQV-VAWYXSNFSA-N 0 0 375.454 0.919 50 10 GCCARN CCNC(=O)NC(=O)CN(CC(=O)NC(=O)NCC)c1ccc(OC)cc1 ZINC000036392635 570677123 /nfs/dbraw/zinc/67/71/23/570677123.db2.gz CZTIDWAVHYSDBL-UHFFFAOYSA-N 0 0 379.417 0.193 50 10 GCCARN CN1C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N(C)C1=O ZINC000004545616 570856845 /nfs/dbraw/zinc/85/68/45/570856845.db2.gz DBZPXNLIQAXZTQ-UHFFFAOYSA-N 0 0 387.392 0.358 50 10 GCCARN CS(=O)(=O)N1CC[C@@H](CC(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000581783415 1201897910 /nfs/dbraw/zinc/89/79/10/1201897910.db2.gz XPZUGMIFZNRERK-INIZCTEOSA-N 0 0 381.498 0.811 50 10 GCCARN O=C(COC(=O)c1ccc2c(c1)OCO2)NCCN1C(=O)CSC1=S ZINC000003508006 530938434 /nfs/dbraw/zinc/93/84/34/530938434.db2.gz KRVYYNVYNLALBJ-UHFFFAOYSA-N 0 0 382.419 0.549 50 10 GCCARN Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)c(C)c1 ZINC000019361062 207117963 /nfs/dbraw/zinc/11/79/63/207117963.db2.gz DGMALRWVFADIOS-FOWTUZBSSA-N 0 0 385.468 0.573 50 10 GCCARN CSCC[C@H]1NC(=S)N(Cc2ccc(N3CCNC(=O)C3)cc2)C1=O ZINC000030920958 208982876 /nfs/dbraw/zinc/98/28/76/208982876.db2.gz KUPXTZMRRJOAKM-CQSZACIVSA-N 0 0 378.523 0.961 50 10 GCCARN CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000020025272 570235641 /nfs/dbraw/zinc/23/56/41/570235641.db2.gz NNGDVPPVNJXULQ-DTQAZKPQSA-N 0 0 387.440 0.047 50 10 GCCARN Cc1cc2nc(NC(N)=NC=C3C(=O)NC(=S)NC3=O)nc(C)c2cc1C ZINC000009329979 570555438 /nfs/dbraw/zinc/55/54/38/570555438.db2.gz SLLLSWKOVHFZKG-UHFFFAOYSA-N 0 0 383.437 0.906 50 10 GCCARN Cc1cc(C(=O)NCc2ccc(N(C)C)cc2)c2c(=O)n(C)c(=O)n(C)c2n1 ZINC000064957300 570613575 /nfs/dbraw/zinc/61/35/75/570613575.db2.gz PXMNVOYSCABAIM-UHFFFAOYSA-N 0 0 381.436 0.937 50 10 GCCARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000005351361 530309604 /nfs/dbraw/zinc/30/96/04/530309604.db2.gz WZVLYGXINJLOPA-ISAHRAOESA-N 0 0 384.460 0.908 50 10 GCCARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N1CCN(CCO)CC1 ZINC000054360893 531098307 /nfs/dbraw/zinc/09/83/07/531098307.db2.gz BRHGEDBNDOFYRC-RAXLEYEMSA-N 0 0 381.479 0.617 50 10 GCCARN O=C(Cn1nnnc1CN1CCCC1)NCc1ccc(N2CCOCC2)cc1 ZINC000012306110 206882103 /nfs/dbraw/zinc/88/21/03/206882103.db2.gz APCFHJBWINFKNJ-UHFFFAOYSA-N 0 0 385.472 0.422 50 10 GCCARN CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000014099574 207010277 /nfs/dbraw/zinc/01/02/77/207010277.db2.gz UPCVNUSTTLBXDR-UHFFFAOYSA-N 0 0 380.470 0.361 50 10 GCCARN O=C1NC(=S)N(CCc2ccccc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 ZINC000020591788 207204679 /nfs/dbraw/zinc/20/46/79/207204679.db2.gz RCSRRGQMSLXJFW-LFGHMXSPSA-N 0 0 391.474 0.257 50 10 GCCARN CCN1C(=O)C(=CNNS(=O)(=O)c2ccc(C)cc2)C(=O)N(CC)C1=S ZINC000008484619 221042756 /nfs/dbraw/zinc/04/27/56/221042756.db2.gz NDJVJTGROHHWGH-UHFFFAOYSA-N 0 0 396.494 0.657 50 10 GCCARN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccon3)N3CCOCC3)ccc21 ZINC000022733951 570541677 /nfs/dbraw/zinc/54/16/77/570541677.db2.gz BWAJSMALQVEFFG-KRWDZBQOSA-N 0 0 399.451 0.795 50 10 GCCARN CN1C(=O)c2cccc3c(NC=C4C(=O)NC(=S)NC4=O)ccc(c32)C1=O ZINC000095470742 1199872192 /nfs/dbraw/zinc/87/21/92/1199872192.db2.gz UIBSTXMUFGPAGJ-UHFFFAOYSA-N 0 0 380.385 0.892 50 10 GCCARN CSCC[C@@H]1NC(=S)N(Cc2ccc(N3CCNC(=O)C3)cc2)C1=O ZINC000030920953 530938603 /nfs/dbraw/zinc/93/86/03/530938603.db2.gz KUPXTZMRRJOAKM-AWEZNQCLSA-N 0 0 378.523 0.961 50 10 GCCARN COC(=O)COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC ZINC000001185867 209116332 /nfs/dbraw/zinc/11/63/32/209116332.db2.gz AVXJYNVKTSSRCZ-UHFFFAOYSA-N 0 0 378.406 0.846 50 10 GCCARN COc1cccc(N2C(=O)C(=CNN3CC[NH+](C)CC3)C(=O)[N-]C2=S)c1 ZINC000020325458 207188760 /nfs/dbraw/zinc/18/87/60/207188760.db2.gz XUTPGEBKNLUDOC-SDNWHVSQSA-N 0 0 375.454 0.919 50 10 GCCARN COc1ccc(N2CCN(C(=O)C3CN(C(=O)c4cnccn4)C3)CC2)cc1 ZINC000070841474 207540017 /nfs/dbraw/zinc/54/00/17/207540017.db2.gz DSMPAKSLWLZKBW-UHFFFAOYSA-N 0 0 381.436 0.906 50 10 GCCARN COc1ccc(N(C)CCNC(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 ZINC000072437379 208026608 /nfs/dbraw/zinc/02/66/08/208026608.db2.gz JNEOQQVBIZKKNH-HNNXBMFYSA-N 0 0 398.529 0.766 50 10 GCCARN O=C(NCc1ccc(N2CCNC(=O)C2)cc1)c1cccnc1-n1cncn1 ZINC000040091143 132395367 /nfs/dbraw/zinc/39/53/67/132395367.db2.gz DJTLEMALMBIKOH-UHFFFAOYSA-N 0 0 377.408 0.529 50 10 GCCARN COc1ccc(N2CCN(C(=O)Cn3cc(OC)c(=O)cc3CO)CC2)cc1 ZINC000071279641 536684440 /nfs/dbraw/zinc/68/44/40/536684440.db2.gz ZDRGNESGADZLKW-UHFFFAOYSA-N 0 0 387.436 0.707 50 10 GCCARN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000006174353 570281021 /nfs/dbraw/zinc/28/10/21/570281021.db2.gz GZNLQDGMVPZDFM-OAHLLOKOSA-N 0 0 384.392 0.776 50 10 biogenic GCCARN CN(C)c1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCN2CCOCC2)C3)cc1 ZINC000035590303 570398523 /nfs/dbraw/zinc/39/85/23/570398523.db2.gz CCFWNWVBYAAMKX-GOSISDBHSA-N 0 0 385.468 0.535 50 10 GCCARN COc1ccc(OC)c(N2C(=O)C(=CNCC[NH+](C)C)C(=O)[N-]C2=S)c1 ZINC000002306813 570466315 /nfs/dbraw/zinc/46/63/15/570466315.db2.gz YODIXGDPJIREOO-ZRDIBKRKSA-N 0 0 378.454 0.487 50 10 GCCARN CN1C(=O)C(=CNc2cccc(S(=O)(=O)N3CCCC3)c2)C(=O)N(C)C1=O ZINC000005688579 570810475 /nfs/dbraw/zinc/81/04/75/570810475.db2.gz DFUAVHHZVGCOBC-UHFFFAOYSA-N 0 0 392.437 0.817 50 10 GCCARN CO[C@H]1C=C[C@](CNC(=O)c2cc3c(nc4ccccn4c3=O)n2C)(OC)O1 ZINC000004586717 570921855 /nfs/dbraw/zinc/92/18/55/570921855.db2.gz YGNLNMKHYXKLAN-BEFAXECRSA-N 0 0 384.392 0.818 50 10 GCCARN Cc1cccn2c(=O)c(C=C3C(=O)NC(=S)NC3=O)c(N3CCCC3)nc12 ZINC000003178042 208507848 /nfs/dbraw/zinc/50/78/48/208507848.db2.gz ITYNLBONZOOJOY-UHFFFAOYSA-N 0 0 383.433 0.517 50 10 GCCARN CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000100776917 136195991 /nfs/dbraw/zinc/19/59/91/136195991.db2.gz JLELGKPCWKZNQF-GHRIWEEISA-N 0 0 385.468 0.772 50 10 GCCARN COc1ccc(N2C(=O)C(=CNN3CC[NH+](C)CC3)C(=O)[N-]C2=S)cc1 ZINC000020330782 570252063 /nfs/dbraw/zinc/25/20/63/570252063.db2.gz WXTFBORHOOPIKP-SDNWHVSQSA-N 0 0 375.454 0.919 50 10 GCCARN CS(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)cc2)CC1 ZINC000049740556 570665237 /nfs/dbraw/zinc/66/52/37/570665237.db2.gz DLXKMTSOFGQXDU-UHFFFAOYSA-N 0 0 381.498 0.811 50 10 GCCARN COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O ZINC000245254640 206282068 /nfs/dbraw/zinc/28/20/68/206282068.db2.gz BNTSSBNBEGQPHK-RSLFNQERSA-N 0 0 394.449 0.853 50 10 GCCARN CCOC(=O)COc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OC ZINC000000979834 206338405 /nfs/dbraw/zinc/33/84/05/206338405.db2.gz HHTQMLUKQWDRDY-YRNVUSSQSA-N 0 0 378.406 0.894 50 10 GCCARN COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@H]23)c1O ZINC000015320643 221334789 /nfs/dbraw/zinc/33/47/89/221334789.db2.gz BNTSSBNBEGQPHK-YFQWEKLQSA-N 0 0 394.449 0.853 50 10 GCCARN O=C(c1ccncc1)N1CCN(Cc2ccc(N3CCNC(=O)C3)cc2)CC1 ZINC000097020240 136187987 /nfs/dbraw/zinc/18/79/87/136187987.db2.gz PKSMXYZOWAWQFV-UHFFFAOYSA-N 0 0 379.464 0.976 50 10 GCCARN CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNCCN2CC[NH2+]CC2)C1=O ZINC000019997879 570234612 /nfs/dbraw/zinc/23/46/12/570234612.db2.gz UTGGCNSXJXAZQA-BUHFOSPRSA-N 0 0 387.440 0.047 50 10 GCCARN O=C1[N-]C(=S)N(c2ccccc2Cl)C(=O)C1=CNCCN1CC[NH2+]CC1 ZINC000019997494 570234646 /nfs/dbraw/zinc/23/46/46/570234646.db2.gz GYLVPDHNYOEFHT-VAWYXSNFSA-N 0 0 393.900 0.466 50 10 GCCARN C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C([O-])=C([N+]#N)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000035635583 570556825 /nfs/dbraw/zinc/55/68/25/570556825.db2.gz FDXUXRZSNNSUGD-NRMKKVEVSA-N 0 0 390.352 0.009 50 10 GCCARN COc1ccc(N2CCN(Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1 ZINC000057547883 570702625 /nfs/dbraw/zinc/70/26/25/570702625.db2.gz RDOZVTBYYFIDMF-UHFFFAOYSA-N 0 0 384.440 0.222 50 10 GCCARN O=C1[N-]C(=O)N(C2CCCCCC2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000086053398 570731545 /nfs/dbraw/zinc/73/15/45/570731545.db2.gz RYQQQIAKBTWRFA-JQIJEIRASA-N 0 0 378.473 0.983 50 10 GCCARN CN(C)c1ccc(CN(C)C(=O)[C@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1 ZINC000032826608 570840098 /nfs/dbraw/zinc/84/00/98/570840098.db2.gz HCNUQBMBJQTIDS-DOTOQJQBSA-N 0 0 393.509 0.747 50 10 GCCARN CN(C)c1ccc(CN(C)C(=O)[C@@H]2CC(=O)N([C@@H]3CCS(=O)(=O)C3)C2)cc1 ZINC000032826611 570840154 /nfs/dbraw/zinc/84/01/54/570840154.db2.gz HCNUQBMBJQTIDS-NVXWUHKLSA-N 0 0 393.509 0.747 50 10 GCCARN CCCS(=O)(=O)N1CCN(Cc2nnnn2-c2ccc(OC)cc2)CC1 ZINC000023135110 570915596 /nfs/dbraw/zinc/91/55/96/570915596.db2.gz QMKMQDVFHKIYMN-UHFFFAOYSA-N 0 0 380.474 0.528 50 10 GCCARN CO[C@H]1C=C[C@@](CNC(=O)c2cc3c(nc4ccccn4c3=O)n2C)(OC)O1 ZINC000004586719 570921841 /nfs/dbraw/zinc/92/18/41/570921841.db2.gz YGNLNMKHYXKLAN-DNVCBOLYSA-N 0 0 384.392 0.818 50 10 GCCARN CCOC(=O)c1sc(NC=C2C(=O)NC(=S)NC2=O)c(C(=O)OC)c1C ZINC000040476916 1200327571 /nfs/dbraw/zinc/32/75/71/1200327571.db2.gz SJAYVMRCNJBGBQ-UHFFFAOYSA-N 0 0 397.434 0.847 50 10 GCCARN CCN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)N(CC)C1=S ZINC000005903711 530120803 /nfs/dbraw/zinc/12/08/03/530120803.db2.gz KNSFEWGMXUKDBS-UHFFFAOYSA-N 0 0 382.467 0.625 50 10 GCCARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000005347883 530309912 /nfs/dbraw/zinc/30/99/12/530309912.db2.gz IAGXHNYRCPLJRS-NJQKBMNKSA-N 0 0 386.476 0.784 50 10 GCCARN O=C(CSc1nnnn1-c1ccccc1)NCCN1C(=O)CSC1=S ZINC000003507960 530434696 /nfs/dbraw/zinc/43/46/96/530434696.db2.gz ABFOGKBXYNTBDD-UHFFFAOYSA-N 0 0 394.507 0.731 50 10 GCCARN COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C(=O)N(C)C(=O)[C@@H]23)c1O ZINC000245254641 206281907 /nfs/dbraw/zinc/28/19/07/206281907.db2.gz BNTSSBNBEGQPHK-SDFXEEBMSA-N 0 0 394.449 0.853 50 10 GCCARN O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000005351366 206607365 /nfs/dbraw/zinc/60/73/65/206607365.db2.gz WZVLYGXINJLOPA-NJQKBMNKSA-N 0 0 384.460 0.908 50 10 GCCARN COc1ccc(N2CCN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)CC2)cc1 ZINC000056918224 132448016 /nfs/dbraw/zinc/44/80/16/132448016.db2.gz WILVAFPPCXBQGR-UHFFFAOYSA-N 0 0 384.440 0.291 50 10 GCCARN O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCCN1CCOCC1 ZINC000019995088 570234166 /nfs/dbraw/zinc/23/41/66/570234166.db2.gz NWPZAVZVXHLPJS-KAMYIIQDSA-N 0 0 378.816 0.729 50 10 GCCARN O=C1[N-]C(=O)N(C2CCCCCC2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020502429 570264565 /nfs/dbraw/zinc/26/45/65/570264565.db2.gz RYQQQIAKBTWRFA-PEZBUJJGSA-N 0 0 378.473 0.983 50 10 GCCARN CN(C)S(=O)(=O)n1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000013688365 570774677 /nfs/dbraw/zinc/77/46/77/570774677.db2.gz CONYFHBWOVAFSJ-UHFFFAOYSA-N 0 0 390.421 0.730 50 10 GCCARN CN1CCN(c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2[N+](=O)[O-])CC1 ZINC000004182393 570983190 /nfs/dbraw/zinc/98/31/90/570983190.db2.gz LEZKPUQCKQHUGY-UHFFFAOYSA-N 0 0 387.396 0.780 50 10 GCCARN CS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000056199311 1185286769 /nfs/dbraw/zinc/28/67/69/1185286769.db2.gz IXUQHMBSBGQLMP-MRXNPFEDSA-N 0 0 381.498 0.811 50 10 GCCARN O=C1[N-]C(=O)N(Cc2ccc(F)cc2)C(=O)C1=CNCCC[NH+]1CCOCC1 ZINC000020267780 570250774 /nfs/dbraw/zinc/25/07/74/570250774.db2.gz DTUULPZOSHUQNV-FOWTUZBSSA-N 0 0 390.415 0.600 50 10 GCCARN Cc1ccc(N2C(=O)C(=CNCCC[NH+]3CCOCC3)C(=O)[N-]C2=S)cc1 ZINC000020265720 570250786 /nfs/dbraw/zinc/25/07/86/570250786.db2.gz BGKYTBLWZSNNSP-DTQAZKPQSA-N 0 0 388.493 0.939 50 10 GCCARN CCn1c(=O)c(=O)n(CC(=O)NCc2ccc(N(C)C)cc2)c2cccnc21 ZINC000035449918 570362340 /nfs/dbraw/zinc/36/23/40/570362340.db2.gz SMLYUHJUDPZKRZ-UHFFFAOYSA-N 0 0 381.436 0.961 50 10 GCCARN CN(C)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCN2CCOCC2)C3)cc1 ZINC000035590305 570398428 /nfs/dbraw/zinc/39/84/28/570398428.db2.gz CCFWNWVBYAAMKX-SFHVURJKSA-N 0 0 385.468 0.535 50 10 GCCARN CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1 ZINC000022734145 570541582 /nfs/dbraw/zinc/54/15/82/570541582.db2.gz AQGYSZCVZGXIEJ-IBGZPJMESA-N 0 0 388.512 0.941 50 10 GCCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+][C@H]3CCS(=O)(=O)C3)c2oc1=O ZINC000013629787 570899314 /nfs/dbraw/zinc/89/93/14/570899314.db2.gz YLMZSBSEKHUGML-NSHDSACASA-N 0 0 395.433 0.799 50 10 GCCARN CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=CNCCN3CC[NH2+]CC3)C2=O)cc1 ZINC000019361848 570979770 /nfs/dbraw/zinc/97/97/70/570979770.db2.gz JLELGKPCWKZNQF-LGMDPLHJSA-N 0 0 385.468 0.772 50 10 GCCARN CS(=O)(=O)N1CC[C@H](CC(=O)NCc2ccc(N3CCOCC3)cc2)C1 ZINC000581783420 1201897773 /nfs/dbraw/zinc/89/77/73/1201897773.db2.gz XPZUGMIFZNRERK-MRXNPFEDSA-N 0 0 381.498 0.811 50 10 GCCARN