CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
726,280 | COC(=O)c1ccc(NC(=S)N2CCOCC2)cc1 |
40,597,525 | CC1(C)O[C@@H]2O[C@@H](C(=O)NCCC(=O)Nc3nccs3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 |
2,699,676 | CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)c1C |
88,726,931 | CC(O)C(CO)N(C)Cc1cc2c3ccccc3ccc2c2ccccc12 |
134,774,390 | CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[Si](C)(C)C)C(C)(C)[C@@H]1CC3 |
60,193,560 | COc1ccccc1NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1 |
163,728,261 | COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(N)cc2)N1C(C)=O |
142,403,950 | Clc1cccc(-c2cnc(N3CCC4(CCOC4)CC3)c3ncnn23)c1Cl |
66,649,293 | C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1 |
70,964,397 | Nn1c(-c2cc(Br)c(O)c(Br)c2)cnc1OCc1ccc(F)c(F)c1 |
24,953,256 | O=C(CC1c2ccccc2Oc2ccccc21)Nc1nc(-c2ccc(F)c3ccccc23)cs1 |
5,364,523 | CCCCCCCCCC/C=C\CCCCCCCCO |
42,532,680 | C=CCC(=O)N1CCC[C@@H](N2CCN(c3ccccc3F)CC2)C1 |
97,375,163 | O=C(c1ccco1)N1CCO[C@]2(CCC[C@H]2COc2cccnc2)C1 |
70,583,636 | CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C |
130,243,877 | OC[C@H]1OC[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O |
90,228,480 | CCN1C(=O)N(CC2=CC=C(O)CC2)C(=O)[C@@]12CC[C@@]1(ON)[C@H]3Cc4ccc(O)cc4[C@@]1(CCN3CC1CC1)C2 |
157,454,815 | CC(=O)c1cn(C(C)(C)C(C)O)ccc1=O.CC(=O)c1cn(C(C)(C)C(C)Oc2ccc(C)nc2I)ccc1=O.CC(=O)c1cn2c(cc1=O)-c1nc(C)ccc1OC(C)C2(C)C.CC(=O)c1coccc1=O.CC(O)C(C)(C)N.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(Br)cn1.Cc1ccc(O)c(I)n1.Cc1ccc(O)cn1.Cc1ccc2c(n1)-c1cc(=O)c(C(=O)O)cn1C(C)(C)C(C)O2 |
155,137,778 | C/C=C1/NC(=O)C2CSSCC/C=C\[C@@H](OC(=O)C(C(C)C)NC1=O)C(=O)NC(C(C)C)C(=O)N2 |
7,215,331 | COc1ccc(N2C[C@@H](NC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 |
136,412,634 | N#Cc1cnc(-c2nc(CC(=O)N3CCC(c4ccccc4)CC3)cs2)c(O)c1 |
135,733,632 | [H]/N=N/c1cc2sc(N)[n+](Cc3ccccc3)c2cc1OCCCCCCCC |
92,592,986 | CCOC(=O)N1CCN(C(=O)CN2CC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1 |
11,644,645 | Fc1ccc(C(F)(F)F)cc1C[C@@H]1CNCCO1 |
170,156,353 | COc1cc(CNC(CCCCN)C(=O)O)c([N+](=O)[O-])cc1OC |
22,762,856 | CCCC(CCc1ccc(Cl)cc1)(Cn1ccnc1)Sc1c(Cl)cccc1Cl |
16,661,196 | N#Cc1c(-c2ccccc2Cl)c(C#N)c2cn[nH]c2c1N |
155,381,763 | FC1CC(n2cc(I)cn2)C1 |
166,825,163 | CC(C)C(N)c1cnn2cc(CNC(=O)c3ccnn3C(C)C)nc2c1 |
170,611,348 | CCO[Si]C(C#N)C(C)(CC)CC |
117,045,319 | Cc1[nH]c(=S)[nH]c(=O)c1CC(=O)OC(C)C |
99,888,454 | Cc1ccccc1Cn1ccc(NC(=O)[C@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)n1 |
155,643,636 | CCCCCCCCCCCCCCCCSCCCO[P@@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)N[C@@H](C)C(=O)OC(C)C |
71,629,234 | CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(C(F)(F)F)cc2Cl)C1 |
53,216,330 | CCOc1ncc(B(O)O)cc1C |
118,151,515 | Cc1cc2c(cc1OCCCCCC(=O)N1C[C@@H](CCl)c3c1cc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c1ccccc31)N(C(=O)OCC(C)SSc1ccccn1)C(O)[C@@H]1CCCN1C2=O |
87,757,803 | CCCCCCCCCCCCCCCCCCCC/C=C/OP(=O)(O)OCC[N+](C)(C)C |
91,495,142 | C[C@H](C=O)CS(=O)(=O)Cc1ccc(F)cc1 |
59,236,831 | CCNC(=O)COCC(N)=O |
28,384,363 | Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1 |
51,497,796 | Cn1nccc1[C@@H](NC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1)c1ccccc1 |
162,120,016 | Cc1cccc(-c2c(C)cc3c(nc(N4CC(N(C)C)C4)c4nnn([C@H]5CCN(C(=O)OC(C)(C)C)[C@H](CC#N)C5)c43)c2F)c1Cl |
69,574,889 | COc1ccccc1C#Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1N |
122,695,125 | CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC3 |
129,555,459 | CCn1nc2n(c(=O)c1=O)C[C@H]1CCN(C(=O)c3ccsc3)C[C@H]21 |
22,559,224 | COC(=O)CCc1ccc(OCC2CCCC2)c(-c2ccc3[nH]cc(C)c3c2)c1 |
139,565,381 | C=C/C=C\C=C(/C)Nc1ncc(C#N)c(Nc2ccc(NC(=O)C=C)cc2)n1 |
95,140,432 | CCn1nc(C)c(NC(=O)CN[C@H](C)c2ccccc2-n2cccn2)c1C |
135,235,111 | O=C1NCCC2/C=C/C3CCNC(=O)c4cccc(c4O)C(=O)NCCN(CCNC(=O)c4cccc(c4O)C(=O)NCC3)CCN(CCNC(=O)c3cccc1c3O)CCNC(=O)c1cccc(c1O)C(=O)NCC2 |
125,667,836 | O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc([N+](=O)[O-])c1 |
16,762,320 | O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1 |
118,394,790 | COC(=O)c1cc(CN)ccc1N1CCCCC1 |
14,811,684 | CC(C)[TlH2] |
100,605,553 | CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O |
19,765,564 | CCCCCCCc1ccc(-c2ccc(-c3ccc(Cl)nc3)cc2F)cc1 |
57,933,001 | CCC(CC)c1cc(C)nn2c(-c3sc(-c4ccccc4F)cc3C)c(C)nc12 |
168,230,406 | Nc1cc(Cl)c(-c2ccc(OCCF)nc2)cc1F |
15,949,569 | CC(C)(C)OC(=O)N1CCC(CN2CCCN(c3ccc(S(C)(=O)=O)cc3)CC2)CC1 |
169,032,262 | CCCCCCCCCCCCCCCC(=O)NCCOCCNC(=O)CCOCCNC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC |
160,882,010 | CC(C)(C)OC(=O)N[C@H](C(=O)NN)C(C)(C)C.CC(C)(C)OC(=O)N[C@H](c1nnc(N)o1)C(C)(C)C.N#CBr |
6,502,237 | COCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCCC2)c1=O |
99,843,955 | O=C(O)c1ccccc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2CC[C@H]1O2 |
142,349,231 | Cc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C(=O)N1CCN(c2ccccc2C)CC1 |
72,202,603 | COc1cc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c2cc1NC(=O)/C=C/CN(C)C |
124,248,392 | Cc1ccsc1CN1C[C@@H](c2cn(C(C)C)cn2)[C@@]2(CCN(CC3CC3)C2=O)C1 |
167,455,944 | Cc1[nH]c(C)c(S(=O)(=O)Nc2cc(Cl)c(C(F)(F)F)cc2Br)c1C(=O)O |
101,086,379 | CCCCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(C)=O |
57,453,777 | COc1ccccc1CNC(=O)c1cc2cc(C[C@@H](C)NC[C@@H](O)c3ccc(O)c(CO)c3)ccc2[nH]1 |
58,745,709 | CC(C)Nc1ccccc1Nc1ccc(/C=C/C(=O)O)cc1 |
158,609,472 | CC1=C([Si](C)(C)C)C1CN.COC(=O)CBr.COC(=O)CNCC1C(C)=C1[Si](C)(C)C |
1,885,117 | CCOP(=O)(OCC)[C@H](NC(=O)c1ccccc1C)C(Cl)(Cl)Cl |
1,049,435 | COc1ccccc1[C@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2 |
161,529,897 | Clc1ccc2ncc(Br)n2n1.Clc1cccc(-c2cnc3ccc(Cl)nn23)c1.NC1CCC(O)CC1.OB(O)c1cccc(Cl)c1.OC1CCC(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)CC1 |
152,777,329 | CC(O)=C(/N=N/c1cc(C(=O)O)ccc1C(=O)O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 |
95,834,989 | CCOc1ccc(CN2CCC[C@@H](c3cc(Nc4ncccn4)cc(C)n3)C2)cc1CO |
139,701,476 | CCCC(C)C(=O)Nc1cc(SC(C)C(=O)OCC)c(Cl)cc1F |
91,764,763 | CN(CCCc1nccn1C)c1cc(C2CC(O)C2)nc(N)n1 |
164,736,251 | CCC1CCN(CC2COC3(CCN(C(=O)[C@H](CC(C)C)N4CCN[C@@H](CC(C)C)C4=O)[C@@H](C)C3)OC2)CC1 |
6,580,670 | O=C1[C@@H]2[C@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1cc(Cl)cc(Cl)c1 |
22,664,038 | CC(C)(C)c1ccc(CNc2ccc3c(c2)Nc2ccccc2S3)cc1 |
39,730,025 | CCNS(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 |
169,602,248 | c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c(-c5ccc6ccc7cc(-c8ccc9c(c8)c(-c8cccc%10oc%11cccc(-c%12nc(-c%13ccccc%13)nc(-c%13ccc(-c%14ccccc%14)cc%13)n%12)c%11c8%10)cc8ccccc89)ccc7c6c5)ccc5oc6ccccc6c45)n3)cc2)cc1 |
140,270,788 | COc1cc(I)cc(S(=O)(=O)O)c1-c1c(OC)cc(I)cc1S(=O)(=O)O |
140,985,094 | NS(=O)(=O)c1c(C(=O)Oc2ccc3c(c2)OCO3)[nH]c2ccccc12 |
11,298,624 | CCCCC1CCc2ccccc2C1=O |
99,122,120 | COCCS(=O)(=O)NC(=O)c1csc(-c2ccccc2F)n1 |
88,882,030 | Cc1ccccc1/C(=C\CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cc(O)ccc1O |
129,262,430 | CCc1cccnc1O[C@@H]1COC[C@H]1O |
122,545,267 | Cc1cc(/C=N/C(C)CCCC(C)C)c(O[C@H](C)C(C)C)c(-c2ccccc2)c1 |
145,442,214 | C=CC.c1ccc(N(c2ccc(-c3ccc(Nc4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccccc1 |
8,033,463 | Cc1ccc(N2CC3=C(C2=O)[C@@H](c2ccc(O)cc2)NC(=O)N3C)cc1C |
125,572,079 | CCn1c(-c2ccc(F)cc2)c(C)s/c1=N\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 |
3,565,161 | [H]/N=c1/c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc2n1CCCC |
163,567,068 | CCC12CC3C[C@@H](C1)C(N(C(=O)CC(F)(F)F)C3)C21CC1OC(=O)C(C)(C)C |
22,579,230 | COc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1Cl |
144,315,248 | CC.CC1=C(N/C(C)=N\c2nccc(C)n2)c2cn(P)nc2CC(C)C1 |
92,728,966 | C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(NC(=O)CC)cc2)C1 |
126,062,872 | CCOc1cc(/C=N\Nc2nc(C)cs2)ccc1OC(=O)c1cccc(Cl)c1 |
75,458,657 | CC(C)c1ccccc1NC(=O)N(C)C1(CCO)CCOCC1 |
1,398,036 | COc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)S(=O)(=O)c1ccc(Br)cc1 |
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