CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
59,007,197 | Cc1cc(C)n(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cc2)n1 |
9,042,616 | COc1ccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)cc1F |
161,005,850 | CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1cccnc1.CC(C)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1nccs1.CCC(CC)[C@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C(=O)c1c... |
87,653,738 | CC(C)(O)c1ccccc1CC[C@@H](SCC1CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.c1ccc(CNCc2ccccc2)cc1 |
547,836 | CCCCCCCOC(C)OC |
140,849,211 | CC(C)(C)c1ccc(N2c3cccc4c3[Ge]3(c5ccccc5)c5c(cccc5Oc5c6c7c(c2c53)Oc2cccc3c2[Ge]7(c2ccccc2)c2c(cccc2N6c2ccc(C(C)(C)C)cc2)O3)O4)cc1 |
168,387,246 | C=CCOC(=O)[C@@H](N)CC(=O)OC(C)(C)C.C=CCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21 |
5,311,721 | Fc1cccc(COc2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2)c1 |
161,833,981 | Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.C.C.C=C(C)c1ccccc1N.CC1(C)c2ccc(Br)cc2N2c3ncccc3C(C)(C)c3cccc1c32.CC1(C)c2ccccc2N(c2ccc3c(c2)N2c4ncccc4C(C)(C)c4cccc(c42)C3(C)C)c2cc3c(cc21)c1ccccc1n3-c1ccccn1.CC1(C)c2ccccc2Nc2cc3c(cc21)c1ccccc1n3-c1ccccn1.N/C=N\N |
170,637,138 | N/C(=N\O)c1ccc(Oc2ccccn2)cc1Br |
140,329,617 | OC(CN1CCC2(CC1)CNCO2)C1COc2ccccc2O1 |
126,702,045 | c1ccc2c(c1)ccc1nc(-c3nc4cc5oc6ccccc6c5cc4c4ccccc34)ncc12 |
70,450,902 | C=CCSc1cc2n(c1C(=O)c1cccs1)CCC2C#N |
146,305,886 | CCOC(=O)c1ccc(Oc2ccc(CC)cc2)c(F)c1 |
66,014,531 | FC(F)(F)c1ccn(-c2ncccn2)n1 |
54,619,082 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ncc(C3=CCCCC3)cc2C1=O |
163,711,479 | COC[C@@H]1[C@@](C)(c2cc(NC(=O)c3ccc(C(F)(F)F)cn3)ccc2F)N=C(N)C(C)(C)S1(=O)=O |
95,224,397 | CCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@@]2(CO)O[C@@H](CO)[C@@H](O)[C@H]2OC(=O)C(C)C)O[C@@H](COC(=O)C(C)C)[C@@H](O)[C@@H]1OC(=O)C(C)C |
49,662,027 | COc1ccc(NC(=O)COc2cc(C)nc(-c3ccc(F)cc3)n2)c(OC)c1 |
24,951,490 | CCN(CC)c1ccc(/N=c2\sc(C(C)=O)c(C)n2CC)cc1 |
166,970,906 | C/C=C(/CC)CN(C)CCC(C)CNC |
54,542,063 | Cc1cn(CCC#N)cn1 |
59,533,028 | Cc1cc(C)cc(Oc2nc(N(c3ccccc3)c3cccc(C)c3)nc(N(c3ccccc3)c3cccc(C)c3)n2)c1 |
2,084,607 | O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc2c(c1)OCCO2 |
95,064,897 | CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)n1nc(C)c2c(C)onc2c1=O |
88,303,391 | [H]/N=C/c1cc(C23CC4CC(CC(C4)C2)C3)c(OC)cc1OC(=O)c1ccccc1 |
90,450,152 | O=C(O)OC1(OC(=O)O)CCN(Cc2ccc(-c3noc(-c4ccc(-c5cc(F)cc(F)c5)cc4)n3)cc2)CC1 |
20,492,425 | CNC(=O)N1C(C)(C)CC(OCc2ccccc2)CC1(C)C |
99,837,590 | Cc1nnc(CCNc2cccc(F)c2[N+](=O)[O-])n1C |
139,548,718 | CCC(=O)[C@H](CCCN)N(C)C(C)C |
125,689,648 | CNC(=O)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 |
140,682,744 | CC(C)(C)[Si](C)(C)OCc1cncc(-c2cc(OCc3ncccc3F)nc3c2CCCC3)n1 |
129,549,307 | COC[C@H]1CN(Cc2csc(C)n2)CC12CCN(C(C)C)CC2 |
156,420,655 | N#Cc1ccccc1-c1c2ccccc2c(-c2ccc3sc4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)cccc4c3c2)c2ccccc12 |
7,091,848 | COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 |
156,500,084 | Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(N2CCCC2)C(=O)N3)oc2ccccc12 |
100,076,874 | C=CCc1cc(CN2CC[C@H](C)C[C@@H]2C(=O)OC)cc(OC)c1O |
57,844,375 | CCCCS(=O)(=O)N1CCCC(C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1 |
59,686,323 | O=C(CN1CCCC(O)C1)N1CCC(/C=C/c2ccc(Cl)cc2)CC1 |
129,246,719 | CC(=O)Nc1cc(-c2[nH]c3c(c2Nc2ccccc2)C(=O)CN(C(=O)c2cncs2)C3)ccn1 |
87,873,894 | C/C=C\c1cccc(C(C)(C)c2cccc(/C=C\C)c2OS(=O)(=O)c2ccc(C)cc2)c1OS(=O)(=O)c1ccc(C)cc1 |
100,783,312 | C[C@@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 |
126,257,733 | O=C(COc1ccccc1/C=N\NC(=O)C(=O)Nc1cccc(Cl)c1Cl)Nc1ccc(F)cc1 |
58,164,651 | Cc1cn(-c2ccc3c(c2)-c2ncc(NC(=O)c4c(F)cccc4F)nc2CCC3)cn1 |
164,515,299 | N#Cc1cc2c(=O)n(CCOc3ccc(Cl)cc3-c3ccc(C(=O)O)s3)cnc2cn1 |
90,416,515 | CC(OC(=O)C(=O)C(=O)C(=O)OC(C)C(F)(F)F)C(F)(F)F |
155,257,947 | C=C[C@@]1(CO)CCc2c(cn(C)c2C(=O)Nc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)N1 |
95,603,503 | Cc1cc(C(=O)N2CCC[C@@H]2Cn2cccn2)no1 |
143,171,122 | CCCN(CCCC1=CC=C(NCc2ccc(CC)cc2)C2CC=CC=C12)CCNC.CCCSCCC |
69,151,536 | CN(C)CC(=O)N(C)CCCCC(=O)O.CNCCCC(C(=O)OC)[C@@H]1CC(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)=NO1 |
170,160,056 | Cc1ccc(-c2csc(N3CCOCC3)n2)c(OCC(=O)NCCCCC(=O)NC(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)c1C |
22,124,101 | CCCCCCCCCCC1CCC(COc2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)CC1 |
162,361,519 | Oc1c(C/C=C/c2ccccc2)ccc2[nH]ccc12 |
109,398 | C=C(C)ONCCCN(CCCOCC(CCC)C(C)CCC(C)CC)OC(=C)C |
156,904,607 | C[N+](C)(C)[C@@H]1C[C@@H]1O |
15,033,761 | S=c1[nH]nc2sc(Nc3ccccc3)nn12 |
32,318 | O=C(C=NN1CCOCC1)c1ccccc1 |
100,978,809 | CCOC(=O)[C@H]1[C@@H](c2ccccc2C)N1C(c1ccccc1)c1ccccc1 |
1,249,831 | CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2C)c1 |
54,647,621 | COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@@H]2[C@@H](CO)O1 |
2,711,284 | C=CCNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 |
22,629,660 | Nc1cc(-c2ccc(C(F)(F)F)cc2)cc2nc(-c3ccccn3)nn12 |
7,287,057 | Cc1ccc(-c2nc3sc(CCNC(=O)c4ccc(F)c(F)c4)c(C)n3n2)cc1 |
12,787,028 | CCC#CSC |
92,607,415 | CN(CC(=O)N1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1)[C@H]1CCS(=O)(=O)C1 |
69,859,431 | CC(=O)Nc1cccc(-c2cc(C3CN4CCC3CC4)c(C(N)=O)s2)c1 |
170,760,188 | Cn1nccc1-c1c(F)cc2c(c1C#N)OC1(CC1)CC2(C)C |
134,565,474 | CCC(C)(I)C(=O)OCC1(C)OCOC(O)(C(F)(F)F)C1(F)F |
70,121,609 | CC(C)(C)[Si](OC1CCN(c2cccc(CCOC3CCCCO3)c2)CC1)(c1ccccc1)c1ccccc1 |
170,344,117 | Cn1c(-c2cc3cccc(OCCn4cnnc4)c3n2CC2CC2)nc2cc3c(cc21)CCN(C[C@H]1COCCN1S(=O)(=O)O)C3=O |
68,015,940 | NC1=CC2c3cc4oc5ccccc5c4cc3N(c3ccccc3)C2C=C1 |
139,837,397 | CCCCCC1CCC(C2CCC3CC(c4ccc(OCCC)cc4)CCC3C2)CC1 |
158,461,280 | c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1.c1ccc(-c2cccc(-c3ccccc3N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)c2)cc1 |
89,784,425 | CC1(C)C(=O)Nc2nccc(C3CC(Nc4nc5ccccc5o4)C3)c21 |
166,512,145 | Cc1csc(S(=O)(=O)CC(=O)N2Cc3ccccc3C2)n1 |
11,429,879 | Nc1nc(N)c(-c2ccc(OCc3ccncc3)cc2)c(COCc2ccccc2)n1 |
70,288,177 | C=CCOc1ccc(C(=O)C(CCC)=C(c2ccccc2OC)c2c(Cl)ccc(OCC(=O)O)c2Cl)cc1 |
89,909,625 | CCOc1ccc(C(=O)CC2CCC(CCCF)CC2)c(O)c1F |
20,078,030 | O=C(O)c1cn(C2COC2)c2c(F)c(N3CCNCC3)cc(F)c2c1=O |
85,580,820 | c1ccc(OC2(Oc3ccccc3)CCCO2)cc1 |
69,865,934 | COc1cc(C)c(NC[C@H](C)NC(=O)C(C(N)=O)C2CCCCC2)c(C)c1 |
59,197,625 | CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1)C(C)C |
21,616,631 | O=C(OCc1ccccc1)Oc1cncn1C1c2ccccc2-c2ccccc21 |
121,392,743 | O=C(O)OC1CCOc2cc(Oc3ccc(C(=O)Nc4ccc5cc(F)ccc5n4)cc3)c(Cl)cc21 |
167,129,484 | c1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc4oc5cc6nc(-c7ccccc7)oc6cc5c4c3)cc2)cc1 |
26,363,352 | Cc1cc(=O)c(C(=O)N2CCCCCC2)c2n1-c1ccc(Cl)cc1S[C@@H](c1cccs1)C2 |
23,397,276 | COC(=O)CN(CCc1ccccc1)CC(c1cccc(Cl)c1)c1ccccc1N |
154,449,910 | NC(=O)c1cccc2c1c1c(OCC(=O)O)cccc1n2CCc1cccc(OC(F)(F)F)c1 |
59,965,646 | CCCc1cc(=O)oc2c(C(=O)[C@H](C)C(C)C)c(O)c3c(c12)OC(C)(C)C=C3 |
145,851,984 | CC(=O)c1cc(S(=O)(=O)Cl)ccc1CN1CCCCC1 |
20,543,367 | CC(C)(C)NC(=O)N/C(N)=N/Cc1ccc(Cl)c(Cl)c1 |
141,551,751 | O=S1(=O)OC2CCN2O1 |
163,208,062 | CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(-c3nc(Oc4ccc(C(F)(F)F)cc4)sc3COC)cc2)cc1 |
130,349,213 | CC1(C)OC2[C@@H](O1)[C@]1(C)CC(c3ccc(N)cc3)CC2(C)O1 |
166,552,525 | COc1cc(-c2ccc(Oc3ccccc3)cc2)c2ncc(C(=O)N[C@H](C)CO)cc2c1 |
134,471,351 | OCCC1CCN(c2nnc(-c3ccc(Cl)cc3)c3ccccc23)CC1 |
93,138,149 | COc1cc(-c2ncc(C(=O)N(C)C3CCCCC3)c(N3CCCC[C@H]3C)n2)cc(OC)c1OC |
3,074,041 | O=C(CCN1CCCCC1)Nc1nnc(-c2ccc3c(c2)OCO3)s1 |
58,425,312 | CC(C)CC1(CCc2ccccc2)N=C(N)N(Cc2ccc(CNC(=O)CCc3ccccc3)cc2)C1=O |
54,683,435 | O=c1c(-c2ccccn2)cn2ccn(Cc3cccc(Cl)c3F)c(=O)c2c1O |
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