CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
44,230,495 | NC(=O)CCN1CCC[C@@H](F)C1 |
69,840,484 | CC(C)C[C@@H]1NC(=O)C2(CCN(CCCCCc3ccccc3)CC2)N(CC(=O)OC(C)(C)C)C1=O |
100,659,312 | CS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(Cl)cc1 |
70,405,138 | O=C(O)c1c[nH]c2cc(N3CCN(C(=O)OCCl)CC3)ccc2c1=O |
67,393,488 | CC(C)N1CCN(C(=O)C2CCC(NS(=O)(=O)Cc3cccc(C(F)(F)F)c3)CC2)CC1 |
166,909,192 | CC1CC=C(CNC(=O)OC(C)(C)C)S1 |
56,890,942 | O=S(=O)(N[C@H]1CC[C@H]1NC1CCCC1)c1ccc(Cl)s1 |
68,157,124 | Nc1ccc(F)c(Br)c1Nc1ccccc1 |
168,829,630 | Cc1cc2cc3oc4c(-c5cc(C)c(C)cn5)cccc4c3cc2s1.Cc1ccc(-c2ccccc2)nc1.[Ir] |
125,958,578 | O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c(I)o1 |
14,141,284 | CC(CC1OCCc2ccccc21)NCCc1ccccc1 |
71,212,517 | Fc1cc(F)cc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cc2)c1 |
17,794,482 | CCNCc1cc(Cl)nn1C |
72,002,430 | CN(C)C(=O)c1cc(NC(=O)Nc2ccc3c(c2)CCC3)ccn1 |
97,594,542 | O=C(CC[C@@H]1CCCO1)N[C@H]1CCN(c2cccc(Cl)c2)C1 |
45,601,492 | COC(=O)[C@@H](CCSC)NC(=O)Nc1cccc(C)c1C |
167,077,473 | CNCC1CCC(NC(=O)C2CCC(C(C)=O)C2)C1 |
163,761,048 | C=C/C(=C/C(OC)OOOC1CCCCO1)[N+](=O)[O-] |
134,504,897 | [H]/N=C/N1CCC(C)(C#N)CC1 |
132,033,318 | Fc1ccc(Nc2nc(Cl)cc(Cl)n2)c(F)c1 |
3,688,337 | O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 |
143,766,510 | O=CN1CCN(C2CCCC2)CC1.c1ccc(C2CC2)cc1 |
90,438,724 | CCC(NC(=O)/N=C1\SCCN1c1cc(OC)ccc1C(C)C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1 |
170,643,493 | C[C@H]1C[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(O[C@@H]2OC[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)O1)C[C@H](O)C2C(=O)N[C@@H]1CCCC1O |
21,470,522 | COc1ccc(/C=N/CC2CCC(C(=O)O)CC2)c(OC)c1 |
134,228,655 | Cc1nn(Cc2cccc(C(F)F)c2)cc1-c1nn(C2CCCN(C(=O)OC(C)(C)C)CCC2)c(N)c1C(N)=O |
71,057,269 | CC(=O)c1ccc(OCCOCCOCCCC(C)(C)[Si](C)(C)O)cc1 |
100,531,913 | CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccccc1C(C)(C)C |
129,449,921 | O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)ON1C(=O)CCC1=O |
70,883,548 | Cc1ccnc(SCCCN2C[C@@H]3C[C@]3(C3C=CC(C(F)(F)F)=CC3)C2)n1 |
89,700,590 | CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)NC(CCCCC(=O)OC(C)(C)C)C(=O)OC |
89,600,928 | CC#Cc1cc(C)c(C2=C(OC)CCC2=O)c(C)c1 |
58,222,078 | Cc1ccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c(O)c1 |
163,220,600 | CC(CF)c1c(F)c(Cl)c(-c2cn3cc(NC(=O)[C@@H]4C[C@@H]4F)nc3cn2)c2cn[nH]c12 |
41,250,176 | O=C([C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)c2ccccc2O1)N1CCOCC1 |
2,079,202 | Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 |
69,475,983 | CC(c1ccccc1)[C@@]1(n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O |
121,442,487 | Cc1nccc2nn(C)cc12 |
150,013,591 | Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC3(C(=O)O)CCCC3)c3ccco3)[C@H]2SC1 |
95,561,547 | C[C@H]1CCCN(c2ncc(C(=O)NCc3ccc(F)c(Cl)c3)c(N)n2)C1 |
130,314,645 | CC(C)Cc1csc(C(C)CCC(C)Cc2coc(C(C)C)n2)n1 |
139,497,429 | CCOc1ccc(CCCCC(CCNC)CC(=O)NC(C)Cc2ccc(F)c(F)c2)cc1 |
69,941,580 | CC#CCOc1ncccn1 |
89,214,873 | CCCC/C(C)=C(C)/C=C(/NC(=O)CCCCNS(=O)(=O)C(C)C)C(C)C |
45,794,520 | CCOC(=O)C1CCN(Cc2c(C)noc2C)CC1 |
146,544,413 | CCc1ccc(C[C@@H]2NC(=O)C=C2OCc2cccc3c2C=CCC3)cc1 |
87,913,412 | CN(NC(=O)c1cc(=O)n2c(n1)CCCC2)S(=O)(=O)CS(C)(=O)=O |
140,071,322 | CCC1CC[S+]([O-])CC1CC |
165,379,855 | CCn1cc(Cl)c(CNC(=O)c2nn3cc(-c4cnc5cccc(C)c5c4)[nH]c(=O)c3c2C(C)C)n1 |
129,021,173 | Cc1nccc2oc3c(-c4nc5ccccc5n4-c4c(C(C)C)cccc4C(C)C)cccc3c12 |
39,741,875 | CN1/C(=N/C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 |
30,635,478 | COc1ccc([C@H](CNCc2cn[nH]c2-c2ccc(Cl)cc2)N(C)C)cc1OC |
100,162,088 | C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSc1ccc(Cl)cc1 |
74,081,722 | CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CC(CC)N1C(=O)OC(C)C |
136,421,079 | CCCCC(C)c1cnc2ccccc2c1C(=O)N/C(N)=N/c1ccccc1 |
95,894,265 | O=C(Nc1nn(-c2ccc(F)cc2)c2cccc(N3CCOCC3)c12)[C@@H]1CCOC1 |
28,427,390 | O=C(O)CCCCCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1 |
123,182,146 | Cc1cc(C(F)(F)F)c(CNc2ncc(C(F)(F)F)c(NC3CCC(O)C(C)(C)C3)n2)c[n+]1O |
44,822,922 | Cc1cc(C(=O)Nc2ccc(Br)cc2Cl)c2cnn(C)c2n1 |
124,557,269 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 |
168,946,853 | CCN(CC)CCc1c[nH]c2cc(F)cc(OC)c12 |
134,185,159 | C=C(C)CN(c1ccc(F)cc1)c1nc(Cl)nc(Cl)c1Br |
5,505,782 | COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1 |
168,895,249 | Cc1nc(CO)cnc1Nc1cc([C@H]2CC[C@@H](OC(=O)NC3(C)CC3)C2)[nH]n1 |
10,243,597 | CC(C)c1[nH]n(C)c(=O)c1C(=O)c1cccnc1 |
71,324,899 | FC(=NBr)C(F)(F)C(F)(F)F |
38,705,069 | CNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1 |
1,279,516 | Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 |
152,892,266 | CCSc1c(-n2ccc(OCC(F)(F)C(F)(F)F)cc2=O)nc2ccc(C(F)(F)F)cn12 |
62,012,297 | COC(=O)CCCN(C)Cc1c(C)noc1C |
86,242,928 | CC(=O)SC1CN(C(=O)C2CCCCC2)C1 |
125,177,975 | COCCN1C[C@@H](C(=O)N2Cc3cnc(C)cc3C2)CCC1=O |
88,659,522 | Nc1nc(/C(=N\OCC(F)(F)F)C(=O)NC2C(=O)N3CC(CSc4nncs4)(C(=O)O)CS[C@H]23)cs1 |
142,916,635 | C/C=C/c1cccc(-c2nccc(-c3cc4c([nH]3)CCNC4=O)n2)c1C |
100,062,740 | CC[C@H](C(=O)N[C@H](CC)c1ccc(C)c(C)c1)N(c1ccc(OC)cc1)S(C)(=O)=O |
146,306,423 | C=CC(=O)OC(C)OC(C)OC(C)C=C |
940,982 | CC(=O)Nc1ccc(/N=N/c2c(O)nc(N)[nH]c2=O)cc1 |
153,965,246 | CC1=C(C(C)(C)C)C=CC(O)/C1=N/c1c(C)cccc1C |
70,830,076 | CCN(CC)C(=O)c1ccc(C(O)CN2CCN(c3ccc(C#N)cc3Cl)C(c3ccc(Cl)cc3)C2)cc1 |
141,573,971 | CCOC(=O)c1cccc(N(CC(=O)OC(=O)C2(c3ccccc3F)CCCN2C(=O)NCc2ccccc2)C(N)=O)c1 |
58,194,940 | O=C(Nc1ccc(-c2cc3c(s2)c(=O)ncn3Cc2ccc(Cl)cc2)cc1)c1cnccn1 |
163,611,429 | COCC(C)(C)C1CC12NC(C(O)O)[C@H](c1cccc(Cl)c1F)C2(O)C1=CCC(Cl)C=C1F |
77,090,538 | CCNc1nc(C)c(C(=O)N2CCOc3ccc(CO)cc3C2)s1 |
44,300,008 | CCCCN(C)C[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1 |
153,378,895 | C#Cc1ccc2c(c1)-c1nnc(COC)n1Cc1c(C3=NCCO3)ncn1-2 |
131,860,996 | Nc1cccc2c1oc1c([N+](=O)[O-])cccc12 |
142,440,575 | CN(C)CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(C)c1ccc(Cl)cc1 |
100,116,962 | COC(=O)c1cn(C(=O)COc2ccc(Cl)cc2Br)c2ccccc12 |
100,657,775 | Cc1ccc(NC(=S)N[C@H](c2ccccc2)c2ccccc2C)c(C)c1 |
97,097,735 | CC[C@@H]1CN(C(=O)NCc2ccc(Cn3cncn3)cc2)CCO1 |
143,391,793 | CN/C(C)=C\C(N)=N\C(=O)c1cc(O)cc(OC(C)COC)c1 |
4,708 | C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 |
162,388,615 | C[C@H]1Cc2c([nH]c3ncc(F)cc23)CN1C |
138,540,380 | Cn1ccc2c(=O)n(CC3(O)CCN(C(=O)[C@@H]4CCN(C(=O)c5ncc(-c6cncnc6)s5)C[C@H]4c4ccccc4)CC3)cnc21 |
69,147,840 | CC(C)(C)OC(=O)N1CCC(C(c2ccc(Cl)cc2)C(CNC(=O)c2ccccc2O)c2ccc(Cl)cc2)CC1 |
170,415,530 | CNCCCCC(CC(=O)NC(CCCCNC)CC(=O)NC(CCCCNC)CC(=O)NC(CC(C)=O)CC(C)=O)NC |
69,284,054 | Fc1ccc2c(c1)C1OC(CN3CCC4(CC3)OCCO4)CC1c1ccccc1C2 |
66,605,168 | O=C1C=CC(N[C@@H](Cc2ccccc2)C(=O)O)=CC1 |
138,746,285 | COC1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(O)(=S)OCC1OC(n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O |
87,521,663 | COc1cc(-c2cnc3[nH]cc(C(CC(C)(C)C=O)N4CCOCC4)c3n2)cc(OC)c1OC |
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