CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,563,115 | CCCCCC(O)O[Si](c1ccccc1)c1ccc(C(C)(C)C)cc1 |
100,029,494 | O=C(COc1cccc2ccccc12)NCCSc1ccc(Cl)cc1 |
160,474,247 | C.C.C.CC.CC.CC.CC(C)(C)c1cccnc1C(C)(C)C.CC(C)(C)c1cn[nH]c1C(C)(C)C.CC(C)(C)c1cn[nH]c1C(C)(C)C |
53,789,849 | O=C(C=Cc1ccc(S(=O)(=O)O)o1)NC1CCCCC1 |
169,624,936 | [H]/N=C(\N)c1ccc2cc(C(=O)NC3CCC(N)CC3)n(CC3CCNC4(CCCCCCCCCC4)C3)c2c1 |
170,753,785 | Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)n(CC3CCOC3)c(=O)c2c1 |
90,071,732 | CC(C/N=C/N)C(O)CON=S |
122,661,202 | O=C1OC2C3OC4(CCCC4)OC3OC2C1OS(=O)(=O)NS(=O)(=O)C(F)(F)F |
139,859,931 | CCOCON1C(=O)C(c2c(C)cc(C)cc2C)=C(OC(=O)c2ccccc2OC)C1(C)C |
70,617,235 | C=CC(=O)OCC(O)COCCCC.Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O |
140,704,332 | CC1CC(c2ncc(-c3cc(Nc4nccc(C(F)(F)F)n4)cc(-c4cccs4)c3)s2)CCC1(C)C(=O)O |
124,764,732 | O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2 |
166,108,301 | C=C/C(=C\C(C)=C/C)C(C#N)=C1CCNCC1.C=O.CC.COC1CCNCC1 |
89,224,532 | COC(=O)CCCN1CCC[C@@H]1C |
117,827,189 | c1cc2c(cc1COCC1=NCCN1)CCC2 |
117,751,322 | CN1C2CCC1CC(Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ncccn5)C5CCCC5)cc34)cc1)C2 |
139,846,591 | C=Cc1ccc(-c2ccc3c(F)c(F)c(F)cc3c2)c(F)c1 |
157,552,018 | C.C.C.CCC(O)COC |
53,926,220 | CNN(C(C)=O)n1cccc1C(=O)c1ccccc1Cl |
139,487,223 | CC(C)(C)CC(=O)Nc1nc2ccc(C(C)(C)O)cc2n1CC(F)(F)F |
47,006,670 | COc1ccc(CN2CCOCC2)cc1F |
67,636,726 | C/C=C(/C(=O)O)c1cccc2ccc(O)cc12 |
160,775,705 | c1ccc(-c2cc3c4c(c2)Oc2cc(-c5ccccn5)cc5c2B4c2c(cc(-c4ccccn4)cc2O5)O3)nc1.c1ccc2c(c1)oc1c(-c3cc4c5c(c3)Oc3cc(-c6ccnc7c6oc6ccccc67)cc6c3B5c3c(cc(-c5ccnc7c5oc5ccccc57)cc3O6)O4)ccnc12.c1ccc2nc(-c3cc4c5c(c3)Oc3cc(-c6ncc7ccccc7n6)cc6c3B5c3c(cc(-c5ncc7ccccc7n5)cc3O6)O4)ncc2c1 |
16,018,247 | CCOc1ccc(CCNC(=O)C2CCN(C(=O)N3CC(CC)Oc4ccc(C)cc43)CC2)cc1 |
6,035,680 | CN(C)c1ccc(/C=N\NC(=O)c2cccs2)o1 |
145,561,875 | CC.CC12CCC3C4CCC(CF)CC4CCC3C1CCC2C(=O)CBr.CCCCCO |
22,087,818 | CCN(Cc1ccc(CCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)Oc1ccc(OC)cc1 |
92,192,106 | C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 |
1,741,578 | CCc1ccccc1/N=C1\S/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1c1ccccc1CC |
99,982,188 | Cc1ccc(N2CCN(Cc3c(O)c(=O)cc(CN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)n3C)CC2)c(C)c1 |
144,112,740 | CC1NC(=O)C(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)S1 |
158,239,105 | CN1C(=O)CC12C=CC(=O)C=C2.CN1C(=O)CC12C=CC(C#N)(O[Si](C)(C)C)C=C2.C[Si](C)(C)C#N |
87,695,681 | COC1C[C@H](OCc2ccccc2)[C@H]2OC(c3ccccc3)OC[C@H]2O1.O=CCC(O)C(O)C(O)CO |
69,718,108 | C=C1CC(=O)C=C2CC[C@@H]3C(=C12)C=C[C@]1(C)CCC[C@@H]31 |
98,073,014 | COc1ccccc1/C=C/CN1[C@@H]2CC[C@@H]1c1cnc(C3CC3)nc1C2 |
124,591,280 | C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)Cc3ccccc3)cc2)CCN1 |
57,030,977 | COc1cc(OC)c(NC(=O)N(S)c2ccc(NC(=O)c3cccc(N(C)C)c3)cc2)cc1Cl |
96,522,340 | COCCN(CC(=O)N1CCCC[C@@H]1CNC(=O)c1ccccc1)C(=O)OC(C)(C)C |
163,975,107 | CCN(C(=O)c1cnc2cc(-c3ccnc(C)c3)ccn12)[C@@H]1CCNC1 |
124,774,540 | [H]/N=C1\O[C@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)[C@H](CCC)O3 |
44,190,629 | CCN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1 |
69,682,645 | CCOC(=O)C(OCc1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C |
90,003,707 | C=CCCC(=C)C(=O)OC(=O)O |
57,765,032 | CCCCCCCCCCCC(=O)OCC(O)C1OC[C@@H](O)[C@@H]1O |
134,310,662 | Cc1nccc(-c2cn3c4c(cccc24)OC2(CC2)C3)n1 |
118,093,384 | O=C(Cl)C1(CCl)CC1 |
19,811,469 | CN1CC(CCCCN2CCN(c3ncccn3)CC2)OC1=O |
89,797,845 | COC(=O)[C@]1(C)CC2C(=O)N[C@]3(C[C@H]4C(=O)N(Cc5cncn5C)[C@]5(C[C@@H](C(=O)O)N(C(C)=O)C5)C(=O)N4C3)C(=O)N2C1 |
97,834,906 | CN(C)C[C@@](C)(O)CNc1ccc(C(F)(F)F)c(C#N)c1 |
97,923,337 | Cc1nccn1CC1(CNC(=O)C[C@@H]2CCCN2C)CC1 |
114,290,091 | CCOCCC(C#N)C(=O)OCC |
90,299,829 | COC(C)(C)Cc1ccc(C2Oc3cc(B4OC(C)(C)C(C)(C)O4)cc(F)c3-c3cc4cc(Cl)ccc4n32)s1 |
159,453,886 | NC(=O)c1ncc(N2CCC[C@@H](CC(=O)c3ccc(F)cc3)C2)nc1Nc1ccc(C2CCN(C3CCCC3)CC2)cc1 |
135,534,963 | COc1cc(C2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)ccc1OCc1ccccc1 |
170,971,986 | CCCCn1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(-c3cncc(C(N)=O)c3)c(OC)cc1CC2 |
122,489,144 | COCCCC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCCOC)C1 |
53,300,233 | CCOC(=O)[C@]12CCCC=C1N(Cc1ccc(Cl)cc1Cl)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2 |
24,898,348 | COc1ccc(CNC(=O)/C(=C/c2ccc(C(=O)NO)cc2)COc2cccc3ccccc23)cc1 |
2,225,229 | Cc1sc(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c(C#N)c1C |
70,097,283 | C[Si](C)(C)CCS(=O)(=O)c1[nH]c2ccc(F)cc2c1C1CCNCC1 |
122,171,796 | FC(F)(F)CCn1cc(I)c(COCC(F)(F)F)n1 |
96,099,427 | Cc1nc([C@@H]2CCCN2C(=O)c2oc(Br)cc2C)no1 |
39,033,635 | CN1CCC(NCC[C@](C)(Cc2ccccc2)Cc2cccs2)CC1 |
169,991,386 | Cc1cn(-c2ccc(F)c(C=O)c2)c2c1C(=O)CCC2 |
168,817,087 | COc1cc(Br)cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)c1 |
141,393,678 | CC(C)CC(=O)N1CCC[C@H](COc2ccccc2N)C1 |
18,922,810 | CN(C)CCc1ccccc1.Cc1nccn1C |
7,162,885 | Cc1cccc(C(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)c1 |
87,050,144 | C=CCn1c(=O)c(N2CCN(C(=O)Cc3cccc(C)c3)CC2)nc2cccnc21 |
4,158,713 | O=C(CCCCC(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1 |
118,234,209 | COC(=O)Nc1ccccc1-c1cc2sc(CC(=O)NCC(=O)NC3CC3)nc2cc1F |
4,854,893 | Cc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3C)nc3ccccc3c2=O)cc1 |
100,192,338 | C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 |
57,468,662 | O=c1nc(-c2cccc(C(F)(F)F)c2)cc(C(F)(F)F)[nH]1 |
59,250,403 | C[C@@]1(c2cc(NC(=O)c3coc(F)n3)ccc2F)CCSC(N)=N1 |
140,426,910 | COOCCCc1ccc(C(=O)OC(C)(C)C)cc1 |
3,013,133 | O=c1cc(Sc2ccc(F)cc2Cl)c2cc(F)ccc2o1 |
94,443,547 | C[C@@H]1COCCN1C(=O)c1cccc(N2CCNC2=O)c1 |
155,592,054 | CC#Cc1cc(C)c(C2C(=O)CC(C3CC[C@H](NC(C)O)C3)CC2=O)c(C)c1 |
155,786,879 | CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cnc21 |
118,715,220 | N#C/C(=C\c1c[nH]c2cc(F)ccc12)C(=O)c1c[nH]c2ccccc12 |
157,785,503 | Fc1c(Br)ccc2ncsc12.Fc1c(SCc2ccccc2)ccc2ncsc12.SCc1ccccc1 |
146,502,759 | C[C@@]1(C(=O)O)CCCN(c2c3c(nc4cc(C5CCC(C(F)(F)F)CC5)nn24)CCCC3)C1 |
156,425,640 | c1ccc(-c2ccc3ccc4c(-c5ccc(-c6cccc(-c7nc(-c8ccccc8)nc(-c8ccccn8)n7)c6)cc5)cc(-c5ccccc5)nc4c3n2)cc1 |
167,462,371 | CC.CC.Cc1cnccn1.[V] |
67,985,851 | CC(Nc1ncnc2nc[nH]c12)C1=C(c2ccccc2)C(N(S(C)(=O)=O)S(C)(=O)=O)C(C)(F)C(Cl)=C1 |
52,182,630 | CC(C)[C@@H]1CC[C@H](C)C[C@H]1NC(=O)NCc1cccnc1 |
92,163,026 | CC[C@@H](C)O/C(=N/c1cccc2ccccc12)Nc1cccc2ccccc12 |
88,877,953 | [B]PPO[C@@H]1CC[C@H](CC(=O)O)[C@H]1/C=C/CCCc1ccccc1 |
68,051,209 | C=Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1 |
7,259,726 | CCN(C(=O)c1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 |
90,196,980 | CCC(NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)SCC(=O)O |
40,820,748 | C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCN(C(=O)C2CC2)CC1 |
53,495,422 | Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2c[nH]c3ccc(Br)cc23)cc1 |
165,163,435 | Cn1nnc2cc(CNC(=O)C3CC(Cc4ccc(F)cc4F)CN3C(=O)C3CC(c4ccccc4)CN3)ccc21 |
144,256,340 | CSc1cc2c(C(=O)NCc3ccccc3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1Cl |
126,325,289 | CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1OCC |
89,754,995 | CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCCc2cc(C(N)=O)sc2-3)C1=O |
97,620,518 | O=C(O)c1cn(-c2nccnc2N2CCCCC2)cn1 |
11,321,258 | CCCC(N)C(O)C(=O)OCC |
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