smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCN1C[C@H](CNC(=O)N2CCN(c3ccccc3C#N)CC2)CC1=O ZINC000426596449 231244741 /nfs/dbraw/zinc/24/47/41/231244741.db2.gz HFILZFCDTNXOIY-INIZCTEOSA-N 0 0 385.468 0.885 50 30 GCEARN C=CCOC[C@@H](O)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004318017 120182267 /nfs/dbraw/zinc/18/22/67/120182267.db2.gz MOUCYTLTEVKXFH-HNNXBMFYSA-N 0 0 399.451 0.623 50 30 GCEARN CCOC(=O)Cc1csc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)n1 ZINC000032819272 530137697 /nfs/dbraw/zinc/13/76/97/530137697.db2.gz YVWMDOYQFADQHI-NSHDSACASA-N 0 0 375.472 0.956 50 30 GCEARN COC(=O)CCCC[C@@H]1SC[C@@H](NS(C)(=O)=O)[C@H]1OS(C)(=O)=O ZINC000012656048 530898772 /nfs/dbraw/zinc/89/87/72/530898772.db2.gz CGEJVMGUSFGCQX-JFGNBEQYSA-N 0 0 389.517 0.098 50 30 biogenic GCEARN C=CCNS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031772693 530940547 /nfs/dbraw/zinc/94/05/47/530940547.db2.gz 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N#Cc1c(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cn2ccccc12 ZINC000040086076 205050727 /nfs/dbraw/zinc/05/07/27/205050727.db2.gz GBIFRVIOKQPFSK-UHFFFAOYSA-N 0 0 389.481 0.506 50 30 GCEARN N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)C1 ZINC000225803548 206076816 /nfs/dbraw/zinc/07/68/16/206076816.db2.gz CJEJIKINQKSFGF-UKRRQHHQSA-N 0 0 385.424 0.355 50 30 GCEARN Cc1cc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n2ncnc2n1 ZINC000032533808 206091195 /nfs/dbraw/zinc/09/11/95/206091195.db2.gz OUFOXUQCIODCSR-UHFFFAOYSA-N 0 0 383.437 0.815 50 30 GCEARN C=CCOC[C@H](O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004317939 220705835 /nfs/dbraw/zinc/70/58/35/220705835.db2.gz YNFYXCAUCOURAB-CYBMUJFWSA-N 0 0 377.445 0.367 50 30 GCEARN C#CCn1c2c(s/c1=N/C(=O)CN(C)S(C)(=O)=O)c(OC)ccc2OC ZINC000100875983 518342585 /nfs/dbraw/zinc/34/25/85/518342585.db2.gz RJKIAYNHHRADOG-WUKNDPDISA-N 0 0 397.478 0.672 50 30 GCEARN C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCC#N)C1=O ZINC000013691792 518836072 /nfs/dbraw/zinc/83/60/72/518836072.db2.gz FJFCSQHMHSXRRP-UHFFFAOYSA-N 0 0 378.410 0.794 50 30 GCEARN C=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096578143 518891104 /nfs/dbraw/zinc/89/11/04/518891104.db2.gz MYZLKEUONHMYNY-AWEZNQCLSA-N 0 0 375.429 0.842 50 30 GCEARN C=CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000096578144 518891145 /nfs/dbraw/zinc/89/11/45/518891145.db2.gz MYZLKEUONHMYNY-CQSZACIVSA-N 0 0 375.429 0.842 50 30 GCEARN C=CCO[C@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000038289325 518999892 /nfs/dbraw/zinc/99/98/92/518999892.db2.gz OIMJIPHVXXKVLL-NQNKBUKLSA-N 0 0 388.369 0.272 50 30 GCEARN C=CCn1c(N=NCc2cccc(OC)c2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000004135220 519195763 /nfs/dbraw/zinc/19/57/63/519195763.db2.gz YBRJNSDTIZDPAC-VXLYETTFSA-N 0 0 384.396 0.780 50 30 GCEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)NCCOC)CC2)c1=O ZINC000096333439 519272674 /nfs/dbraw/zinc/27/26/74/519272674.db2.gz CVXJHMOFGLXSRH-UHFFFAOYSA-N 0 0 386.456 0.892 50 30 GCEARN C=C[C@@H](C)[C@@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C(=O)OC ZINC000095459607 519294171 /nfs/dbraw/zinc/29/41/71/519294171.db2.gz DPNPPYYRJNMLLF-QLJPJBMISA-N 0 0 377.353 0.800 50 30 GCEARN C=C[C@H](C)[C@H](NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)C(=O)OC ZINC000095459604 519300856 /nfs/dbraw/zinc/30/08/56/519300856.db2.gz DPNPPYYRJNMLLF-QFYYESIMSA-N 0 0 377.353 0.800 50 30 GCEARN CC#CC(=O)N1CCc2nnc([C@H](CC(C)C)NC(=O)CCOC)n2CC1 ZINC000014965969 519330719 /nfs/dbraw/zinc/33/07/19/519330719.db2.gz WPAYNAICPHXULN-HNNXBMFYSA-N 0 0 375.473 0.926 50 30 GCEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1cccc(OC)c1 ZINC000017027606 522714797 /nfs/dbraw/zinc/71/47/97/522714797.db2.gz MLDJITTYCKYBIN-QPRSIOOTSA-N 0 0 384.479 0.939 50 30 GCEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)cc1 ZINC000004320169 523362599 /nfs/dbraw/zinc/36/25/99/523362599.db2.gz CACNFWPMLYUITC-GJHHCYNMSA-N 0 0 386.412 0.649 50 30 GCEARN CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cc(C#CCO)cs1)C2 ZINC000095507662 523985924 /nfs/dbraw/zinc/98/59/24/523985924.db2.gz CNWHTFSPYOAZDW-JKSUJKDBSA-N 0 0 375.494 0.603 50 30 GCEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)c1 ZINC000032738536 524407405 /nfs/dbraw/zinc/40/74/05/524407405.db2.gz QOINULCLMXLHEQ-UHFFFAOYSA-N 0 0 384.392 0.644 50 30 GCEARN Cc1ccc(N2C[C@@H](O)Cn3c4c(nc32)n(C)c(=O)n(CCC#N)c4=O)cc1 ZINC000013511672 524982317 /nfs/dbraw/zinc/98/23/17/524982317.db2.gz SSSNCCJQXOVQHL-CQSZACIVSA-N 0 0 380.408 0.631 50 30 GCEARN N#CC1(NC(=O)CN2CCN(CC(=O)N3CCCCCC3)CC2)CCCC1 ZINC000023249348 526433764 /nfs/dbraw/zinc/43/37/64/526433764.db2.gz UKUVNUNPWJVSLO-UHFFFAOYSA-N 0 0 375.517 0.959 50 30 GCEARN Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)N[C@](C)(C#N)C2CC2)CC1 ZINC000034890505 526550673 /nfs/dbraw/zinc/55/06/73/526550673.db2.gz QDCQSJAHIPANEW-QGZVFWFLSA-N 0 0 395.485 0.406 50 30 GCEARN O=C(CN1CSCC1=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036384133 526817419 /nfs/dbraw/zinc/81/74/19/526817419.db2.gz MTYBPTICDCARME-UHFFFAOYSA-N 0 0 382.467 0.629 50 30 GCEARN O=C(NCCc1ccc(O)cc1)N1CCN(S(=O)(=O)N2CCOCC2)CC1 ZINC000328844137 570261618 /nfs/dbraw/zinc/26/16/18/570261618.db2.gz WRDDSIUOUSQHOG-UHFFFAOYSA-N 0 0 398.485 0.043 50 30 GCEARN CN(C[C@@H](O)CO)S(=O)(=O)c1cccc(C(=O)N2CCC(C#N)CC2)c1 ZINC000216100424 570295633 /nfs/dbraw/zinc/29/56/33/570295633.db2.gz OUZWYFXBCKCWPQ-OAHLLOKOSA-N 0 0 381.454 0.036 50 30 GCEARN C=CCNC(=O)CN(CC(=O)NCC=C)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000023078451 570297597 /nfs/dbraw/zinc/29/75/97/570297597.db2.gz GJQFIEUMNVITLZ-UHFFFAOYSA-N 0 0 379.482 0.899 50 30 GCEARN CS(=O)(=O)N1CCC(C(=O)N2CCC[C@H](Oc3cc(C#N)ccn3)C2)CC1 ZINC000575611656 570336088 /nfs/dbraw/zinc/33/60/88/570336088.db2.gz FMRQBWUGTAKEFL-INIZCTEOSA-N 0 0 392.481 0.995 50 30 GCEARN C[C@@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000257354950 570785437 /nfs/dbraw/zinc/78/54/37/570785437.db2.gz GNFTWPCIRXSCQF-VHOMWQOFSA-N 0 0 378.465 0.752 50 30 GCEARN COc1ccc(CN2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1OC ZINC000022195241 570800997 /nfs/dbraw/zinc/80/09/97/570800997.db2.gz XAFKDXDNPASORB-UHFFFAOYSA-N 0 0 399.451 0.295 50 30 GCEARN Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1 ZINC000032808501 570822627 /nfs/dbraw/zinc/82/26/27/570822627.db2.gz LYAAUBJDNJVBPX-UHFFFAOYSA-N 0 0 392.397 0.977 50 30 GCEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc(N)cc(N)c3C#N)CC2)o1 ZINC000032816683 570829996 /nfs/dbraw/zinc/82/99/96/570829996.db2.gz MAXNXHSGSGRASO-UHFFFAOYSA-N 0 0 398.452 0.727 50 30 GCEARN CCN(C[C@H]1COc2ccccc2O1)C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O ZINC000032883676 570884341 /nfs/dbraw/zinc/88/43/41/570884341.db2.gz YFCPAUXGQDQDNR-HNNXBMFYSA-N 0 0 398.419 0.590 50 30 GCEARN CCN(C[C@@H]1COc2ccccc2O1)C(=O)Cn1c(=O)c(C#N)cn(CC)c1=O ZINC000032883675 570884353 /nfs/dbraw/zinc/88/43/53/570884353.db2.gz YFCPAUXGQDQDNR-OAHLLOKOSA-N 0 0 398.419 0.590 50 30 GCEARN CN(C)C(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1 ZINC000023103836 570904797 /nfs/dbraw/zinc/90/47/97/570904797.db2.gz JNDNEIZXDQXYNK-UHFFFAOYSA-N 0 0 381.392 0.557 50 30 GCEARN C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccccc1C ZINC000004135786 571041864 /nfs/dbraw/zinc/04/18/64/571041864.db2.gz UENGDORBMNXYEP-CQSZACIVSA-N 0 0 399.451 0.780 50 30 GCEARN N#CC1(NC(=O)CN2CCN(Cc3cc(=O)n4ccccc4n3)CC2)CCCC1 ZINC000029522117 1196499693 /nfs/dbraw/zinc/49/96/93/1196499693.db2.gz BRBSZODDLPANEA-UHFFFAOYSA-N 0 0 394.479 0.765 50 30 GCEARN C=CCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccccc1)N(C)C2=O ZINC000021878145 1199908611 /nfs/dbraw/zinc/90/86/11/1199908611.db2.gz DAEVXGAENNMMOG-HXUWFJFHSA-N 0 0 381.436 0.960 50 30 GCEARN N#Cc1ccc(NC(=O)Cn2cnc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000009688734 1200396267 /nfs/dbraw/zinc/39/62/67/1200396267.db2.gz BVQIRGKEWQDASC-UHFFFAOYSA-N 0 0 375.410 0.414 50 30 GCEARN N#Cc1cccc(C(=O)N2CCN3CCS(=O)(=O)N(C4CC4)C(=O)[C@H]3C2)c1 ZINC000575553420 1201756907 /nfs/dbraw/zinc/75/69/07/1201756907.db2.gz ZJQWUQKSIMQQKS-MRXNPFEDSA-N 0 0 388.449 0.019 50 30 GCEARN C=CCOC[C@@H](O)Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004317910 120182167 /nfs/dbraw/zinc/18/21/67/120182167.db2.gz LRUQFQONRGTXAG-AWEZNQCLSA-N 0 0 391.472 0.742 50 30 GCEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1 ZINC000002341195 530806622 /nfs/dbraw/zinc/80/66/22/530806622.db2.gz VUGNRGCRPFLEAW-UHFFFAOYSA-N 0 0 378.439 0.171 50 30 GCEARN CN(C)N=C1c2cc(S(N)(=O)=O)ccc2-c2ccc(S(N)(=O)=O)cc21 ZINC000006590776 531074082 /nfs/dbraw/zinc/07/40/82/531074082.db2.gz MFZASMRMIXGERP-UHFFFAOYSA-N 0 0 380.451 0.276 50 30 GCEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 ZINC000002376756 209360435 /nfs/dbraw/zinc/36/04/35/209360435.db2.gz UCBPROVXEUBSBW-UHFFFAOYSA-N 0 0 395.441 0.915 50 30 GCEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCO[C@@H](CC(=O)OC)C2)c1 ZINC000079018607 209223744 /nfs/dbraw/zinc/22/37/44/209223744.db2.gz UUTCJBZTFRXSHB-AWEZNQCLSA-N 0 0 380.422 0.002 50 30 GCEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1 ZINC000002337927 203939398 /nfs/dbraw/zinc/93/93/98/203939398.db2.gz DJZSBWMGZQHMBR-UHFFFAOYSA-N 0 0 377.451 0.776 50 30 GCEARN CCOC(=O)[C@H]1[C@H](c2cccc(F)c2)[C@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN12 ZINC000004772868 204074894 /nfs/dbraw/zinc/07/48/94/204074894.db2.gz OXBHMXKLKJFXII-ZFCANOHDSA-N 0 0 398.394 0.459 50 30 GCEARN CC(=O)NCCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000004598432 204056539 /nfs/dbraw/zinc/05/65/39/204056539.db2.gz GVTZTAAJYHURLK-KBPBESRZSA-N 0 0 396.494 0.042 50 30 GCEARN CC[C@H](C)N(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)[C@H]1CCS(=O)(=O)C1 ZINC000007384608 204239538 /nfs/dbraw/zinc/23/95/38/204239538.db2.gz QYCHYLVMWKFCJC-FZMZJTMJSA-N 0 0 380.470 0.546 50 30 GCEARN C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000008674161 204283022 /nfs/dbraw/zinc/28/30/22/204283022.db2.gz GNFTWPCIRXSCQF-PGEDGCKMSA-N 0 0 378.465 0.752 50 30 GCEARN COC(=O)/C=C1/S/C(=N/C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC1=O ZINC000009045299 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0.518 50 30 GCEARN C=CCOC[C@H](O)Cn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004318020 1200177426 /nfs/dbraw/zinc/17/74/26/1200177426.db2.gz MQWQTMQZNQRFHX-OAHLLOKOSA-N 0 0 399.451 0.641 50 30 GCEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(OCCn3cccn3)c2)C1=O ZINC000071849878 1200421384 /nfs/dbraw/zinc/42/13/84/1200421384.db2.gz UGSLYTVQCDRYTR-UHFFFAOYSA-N 0 0 397.391 0.877 50 30 GCEARN Cn1cccc1CNS(=O)(=O)c1ccc(S(=O)(=O)NC2(C#N)CC2)cc1 ZINC000580450687 1201857929 /nfs/dbraw/zinc/85/79/29/1201857929.db2.gz OEXSGIDDPSTHDM-UHFFFAOYSA-N 0 0 394.478 0.838 50 30 GCEARN N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCOCCO)c2)C1 ZINC000097729629 231003283 /nfs/dbraw/zinc/00/32/83/231003283.db2.gz BJDGRGOLTCWJOO-AWEZNQCLSA-N 0 0 381.454 0.350 50 30 GCEARN CSCC[C@@H](NC(C)=O)C(=O)N1CCC[C@@H](Oc2nccnc2C#N)C1 ZINC000225485370 222680125 /nfs/dbraw/zinc/68/01/25/222680125.db2.gz HTVZEIKQBZEIMG-ZIAGYGMSSA-N 0 0 377.470 0.976 50 30 GCEARN Cn1c(=O)cc(N/N=C2\c3cc(Br)ccc3NC2=O)n(C)c1=O ZINC000005093492 530272009 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CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccc(C#N)cc2)c(=O)n(C)c1=O ZINC000006887213 206690777 /nfs/dbraw/zinc/69/07/77/206690777.db2.gz RSJRFDAGMFZGMC-UHFFFAOYSA-N 0 0 384.392 0.697 50 30 GCEARN N#Cc1c2n(c(=O)n(CC(=O)Nc3cc4c(cc3Cl)OCO4)c1=O)CCC2 ZINC000010559623 206815009 /nfs/dbraw/zinc/81/50/09/206815009.db2.gz LZAQUJBOZFAMNT-UHFFFAOYSA-N 0 0 388.767 0.849 50 30 GCEARN N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(CCC(N)=O)Cc2ccccc2)c1=O ZINC000023103886 207268875 /nfs/dbraw/zinc/26/88/75/207268875.db2.gz PIZYBDRXHXDQFJ-UHFFFAOYSA-N 0 0 395.419 0.121 50 30 GCEARN CC(C)CN1CCN(S(=O)(=O)c2ccccc2C#N)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072438522 208028720 /nfs/dbraw/zinc/02/87/20/208028720.db2.gz GCUZCPVGTQDHBI-CVEARBPZSA-N 0 0 397.522 0.686 50 30 GCEARN Cn1c2nc(Cl)n(CC(=O)NC3(C#N)CCCCC3)c2c(=O)n(C)c1=O ZINC000007122201 220987573 /nfs/dbraw/zinc/98/75/73/220987573.db2.gz DGDTYVXIPKSATK-UHFFFAOYSA-N 0 0 378.820 0.430 50 30 GCEARN COC(=O)c1c(C)c(C)sc1NC(=O)Cn1c(=O)c(C#N)cn(C)c1=O ZINC000011458315 221116534 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50 30 GCEARN CC(=O)NCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000002959464 519667199 /nfs/dbraw/zinc/66/71/99/519667199.db2.gz GVTZTAAJYHURLK-KGLIPLIRSA-N 0 0 396.494 0.042 50 30 GCEARN CC1(C)NC(=O)N(CC(=O)OCc2nc3ccccc3c(=O)n2CC#N)C1=O ZINC000003357359 520600664 /nfs/dbraw/zinc/60/06/64/520600664.db2.gz PYJGHGYOFOAVLT-UHFFFAOYSA-N 0 0 383.364 0.294 50 30 GCEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1 ZINC000101318499 522715469 /nfs/dbraw/zinc/71/54/69/522715469.db2.gz NIZHTXRGPLPNCU-BKJYESAMSA-N 0 0 384.479 0.939 50 30 GCEARN COc1ccc(C(=O)C[C@]2(C#N)C(N)=C(C(N)=O)CC2(C#N)C#N)cc1OC ZINC000100243368 523593386 /nfs/dbraw/zinc/59/33/86/523593386.db2.gz BARZGJICAFPODO-IBGZPJMESA-N 0 0 379.376 0.922 50 30 GCEARN Cc1ccc(N2C[C@H](O)Cn3c4c(nc32)n(C)c(=O)n(CCC#N)c4=O)cc1 ZINC000013511676 524984802 /nfs/dbraw/zinc/98/48/02/524984802.db2.gz SSSNCCJQXOVQHL-AWEZNQCLSA-N 0 0 380.408 0.631 50 30 GCEARN COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccncc3)CN2)cc1OC ZINC000040387061 525052560 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C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2cccs2)c1=O ZINC000024094938 570345748 /nfs/dbraw/zinc/34/57/48/570345748.db2.gz SVJUZTUVWYJOKE-GFCCVEGCSA-N 0 0 376.438 0.483 50 30 GCEARN [NH2+]=C(Nc1nc2c(c(=O)[n-]1)CCCC2)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000032124407 570494189 /nfs/dbraw/zinc/49/41/89/570494189.db2.gz YVUJAGJKXPYIHZ-OLZOCXBDSA-N 0 0 380.452 0.876 50 30 biogenic GCEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000005305697 570551074 /nfs/dbraw/zinc/55/10/74/570551074.db2.gz BZOULFJJIUBQFB-GTQILWTPSA-N 0 0 398.462 0.659 50 30 GCEARN C=CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169681626 570602164 /nfs/dbraw/zinc/60/21/64/570602164.db2.gz UBHOBARJUXSAIG-QUCCMNQESA-N 0 0 398.507 0.511 50 30 GCEARN C=CCNC(=O)CN(CC(=O)NCC=C)S(=O)(=O)c1ccc(C)cc1C ZINC000024980882 570647672 /nfs/dbraw/zinc/64/76/72/570647672.db2.gz MMRGJDQSQOSQJW-UHFFFAOYSA-N 0 0 379.482 0.899 50 30 GCEARN Cc1nnc2cc(N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cnn12 ZINC000065282418 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