CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
100,347,020 | CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O |
125,510,159 | CC(C)[Si](c1cc(Cl)ccc1CCCCN(C)O)(C(C)C)C(C)C |
4,653,057 | Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 |
87,482,202 | C=CC[Si](C)(N(CC)CC)N(CC)CC |
9,243,282 | CCOc1ccc(C(=O)NCC(=O)N2CCN(c3ncccn3)CC2)cc1 |
53,358,750 | N#Cc1cccc(-n2[nH]c3c(c2=O)CN(Cc2ccc(F)c(Cl)c2)CC3)c1 |
58,028,954 | CC(C)(C)c1cc2ccc3c(-c4ccc(-c5ccc(-c6ccccn6)nc5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c4ccc(c1)c2c34 |
2,078,494 | O=C(/C=C/c1ccc(Br)o1)Nc1nnc(C2CC2)s1 |
2,544,132 | N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 |
93,828,935 | Cc1cc(C(=O)NC[C@@H]2CCOC2)no1 |
125,896,677 | CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCc3ccccc3Br)c(Cl)c2)cc1 |
22,033,529 | CCO/N=C/c1ccc(CCOc2cc(C)cc(NS(=O)(=O)c3ccccc3)c2)cc1 |
16,279,593 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3Cl)CC2)cc1 |
47,024,756 | CCN(C(=O)Cn1cnc([N+](=O)[O-])c1)C1=CCCCC1 |
40,430,130 | CCN[C@H](CC(=O)O)C1CCCCC1 |
122,474,513 | C=CC(=O)Nc1cccc(-n2c(C#N)cc(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1 |
145,276,788 | Oc1c(O)c(O)c(N(c2ccc(-c3ccc4c(c3)c3cc5c6c(ccc5cc3n4C3C=CC=CC3)Cc3ccccc3-6)cc2)c2ccc3c(c2)-c2ccccc2C3)c(O)c1O |
92,845,097 | O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ncccc21 |
167,414,615 | COC[C@H](N)C(=O)N(C)[C@H](CC(=O)NC[C@H](C)N(C)C(=O)[C@@H](CC(=O)OC)Cc1ccccc1)Cc1ccc(Cl)cc1 |
25,287,568 | CCS(=O)(=O)c1ncc(CN2CCC(C)CC2)n1CCOC |
146,483,498 | O=C(Cc1ccncc1)NC(CCCCCCCc1ccc2c(n1)NCCC2)C(=O)O |
91,537,085 | CN[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F |
11,803,290 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cccs1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O |
20,535,915 | CC(C)CC1(CO)CC2C=CC1C2 |
155,341,769 | CC(C)(C)OC(=O)N1CC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cn3)c3cc(F)c(Br)cc32)C1 |
161,386,486 | C1=Nc2ccccc2OCOc2ccccc2N=1.CC.[CH].[Y] |
53,806,804 | COC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)(c1ccccc1)N(C(C)=O)S(N)(=O)=O |
156,850,424 | [H]/N=C(\c1ccc2scnc2c1)c1cc(NC2CCCc3cc(C#N)ccc32)ccc1N |
136,627,259 | C#CCNCc1nc2c(c(=O)[nH]1)COCC2 |
141,319,807 | O=C(O)C1=CC(C(=O)O)=C(C(=O)O)C(C(F)(F)F)C1(F)C(=O)O |
147,419,228 | Nc1nc(NCCc2ccc(NCCN3CCCC3)cc2)nc2nc(-c3ccco3)nn12 |
6,424,885 | NNC(=O)COc1ccc(OCC(=O)NN)cc1 |
71,252,293 | O=C(O)c1ccc(N2CCCS2(=O)=O)cc1N1CCCS1(=O)=O |
155,514,150 | O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)S1 |
92,261,052 | CC(C)[C@H](NC(=O)CCCCSc1nc(N)nc2nc[nH]c12)C(=O)O |
15,586,363 | CNC(=O)NNC1=NC(C)C(c2ccccc2)=NN1 |
19,913,872 | NC(=O)Cc1cc(=O)c2ccc(COc3ccc(OCc4ccc5ccccc5n4)cc3)cc2o1 |
163,957,560 | [H]/[O+]=C(\C)C1C[C@H]1c1ccc(F)cc1 |
155,127,177 | CN1CCCC1(C)c1c(O)cccc1CO |
141,536,102 | CC(C)=CC=CC(=O)c1ccc([N+](=O)[O-])cc1 |
162,477,744 | CC(C)(C)C(=O)[C@H](OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)C)C1=O)C1CC1 |
126,754,503 | COC(=O)c1cnn(-c2cccc(-c3cccc(O[C@@H](C)C4CCCCC4)c3)c2)c1[C@@H]1C[C@@H]1c1cn(C)nn1 |
140,637,441 | O=C(O)C1NN(CCSC2CCC(F)CC2)C(=O)C2CCCCC21 |
46,253,289 | CCc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)n1Cc1ccc(C)cc1 |
42,537,786 | CN1C(=O)CC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1ccccc1 |
2,447,199 | C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)NCCCc2ccccc2)C1=O |
91,918,566 | COCCNC(=O)N1CCCC(c2noc(COc3ccccc3F)n2)C1 |
137,055,905 | O=C(Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccncc6)c5[nH]4)c3c2F)c1)C1CCCC1 |
156,569,149 | CCCc1nc(C)cn1/N=C(\C)C1(C)CCc2nc(NC(=O)CC3=CC=C(S(=O)(=O)CC)CC3C)cc(C)c2C1=O |
163,831,579 | CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1 |
161,376,589 | COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@](C)(F)c2ncc(C#N)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@](C)(F)c2ncc(Br)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@](C)(F)c2ncc(C#N)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@](C)(F)c2ncc(C#N)cn2)nnc1-c1cncc(C)c1 |
13,215,210 | CC(OCC(=O)OC(C)(C)C)c1ccccc1 |
40,645,363 | Cc1cc2c(cc1C)[C@H](c1cccc(OC(C)C)c1)CC(=O)N2 |
1,799,272 | N#CC1=C(N)SC(N)=C(C#N)C1c1cccs1 |
146,558,065 | C=N/C(=C(\C=C/C)c1cc(NC)nc(N)n1)C(F)(F)F |
155,629,151 | CC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cc3nc(-c4cccc5c4oc4nc(C)ccc45)ccc3s2)c(C)c1.[Ir] |
46,284,135 | CCOC(=O)c1cc(S(=O)(=O)NCCC(=O)N2CCOCC2)cn1C |
87,735,796 | COc1ccc(C2OC[C@H](C)[C@@H]([C@@H](C)C(=O)CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C/COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[Si](C)(C)C(C)(C)C)O2)cc1 |
163,259,237 | O=C1CCC(N2C(=O)c3cccc4nc(Br)cc2c34)C(=O)N1 |
170,406,693 | Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)(C)C)NC2CCC3(CC2)OCCO3)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1 |
59,847,901 | COc1ccc(CCNS(=O)(=O)O)cc1OC |
89,026,624 | Cc1nc(Cl)c(C2CCN(C(=O)OCc3ccccc3)CC2)c(OC[C@@H](I)N(C)C)n1 |
124,512,871 | CN[C@H]1CCCc2c1ccc(=O)n2C |
134,543,132 | COc1cccc(OC)c1-n1c(NS(=O)(=O)CCc2nc(C)c(C)s2)nnc1-c1ccco1 |
170,287,402 | CSc1ccc(N(C)C)cn1 |
157,637,107 | CC(C)c1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1.CC(C)c1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1Cl.CC(C)c1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)nc1.CC(C)c1ccc(NC(=O)C2CCN(c3ccc(F)cc3)C2=O)cc1F.CC(C)c1cnc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1Cl.CC(C)c1cnc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cn1.CC(C)c1cnc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2... |
168,747,355 | CCOc1cc(-c2cccc(CCc3noc(=O)[nH]3)c2)ccc1-c1nc2c(nnn2Cc2ccc(OC)cc2)c(=O)[nH]1 |
44,328,647 | [H]/N=c1\n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2n1Cc1ccc(C(C)(C)C)cc1 |
70,004,759 | Cc1cccc(N2CCN(S3(Cc4csc5ccc(Cl)cc45)C=C(CBr)c4cc(Cl)ccc43)CC2)n1 |
19,879,768 | C=CCN1C2=C3CC1C(C)C1(C)/C=N\C/C(Cl)=C\C3=C1CC2 |
137,413,637 | C=C/C=C(OC1CC2(CC(NC(=O)c3cnn4ccccc34)C2)C1)\C(=C/C)C(N)=O |
143,004,986 | CC.CCC1CC=CC=C1OC |
30,342,657 | O=C(Cc1ccccc1)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 |
137,493,225 | Cc1ccccc1-c1cccc2c1oc1c(N(c3ccccc3)c3ccc4c5c(ccc4c3)-c3ccc4cc(N(c6ccccc6)c6cccc7c6oc6c(-c8ccccc8C)cccc67)ccc4c3C53c4ccc(C(C)(C)C)cc4-c4cc(C(C)(C)C)ccc43)cccc12 |
139,785,544 | CC(O)CNCC12CC3CC(CC(C3)C1)C2 |
169,197 | C=CC(=O)OCC(CC)CCCC.C=CC(=O)OCCCC.C=Cc1ccccc1 |
153,606,397 | CC(C)(CCCCc1ccc(OCc2ccc(SNc3ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn3)cc2)cc1)CC(C)(C)C(=O)O |
125,489,972 | Cn1nnn2c(=O)c3ccccc3nc12 |
124,215,012 | Cc1n[nH]c(C)c1CCCN(C)C(=O)CCNS(C)(=O)=O |
71,108,681 | COC(=O)[C@H]1NCCC[C@@H]1c1cc(N)n2ncc(-c3cn[nH]c3)c2n1 |
139,362,332 | O=C(CC1CCC(c2ccnc3ccc(F)cc23)CC1)N1C(=O)OC[C@H]1Cc1ccccc1 |
21,584,606 | CCOc1cc(C(C(=O)CC)c2ccccc2)ccc1OC |
117,715,933 | Cc1ccccc1C1=CN2C(CN3CCOCC3)=C(c3ccc(Cl)cc3)NC2C=C1 |
170,949,328 | C=N/C(=N\C)N/N=C/c1ccc(/C=N/N=C(N)N)[nH]1 |
124,316,177 | CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O |
169,069,722 | Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2OCC(=O)NCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)n(-c2cc(Cl)ccc2C(F)(F)F)n1 |
118,781,627 | O=C(NCCCN1CCOCC1)Nc1cccc(-n2cnnc2)c1 |
167,431,443 | COCCOCCOc1cc(C(=O)Nc2ccc(C#Cc3ccc4ccccc4c3)cc2)cc(OCCOCCOC)c1OCCOCCOC |
17,481,101 | Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccccc3O)cc12 |
138,476,535 | [H]/N=C(C(/N)=C(\N)C(=O)NC1OC1CO)\N1CCCCC1 |
97,208,642 | O=C(NCCc1nccs1)[C@H]1CC(=O)N(Cc2cccnc2)C1 |
23,210,343 | Oc1ccc2c(c1)OC(N1CCC(O)(c3ccc(F)cc3)CC1)CC2O |
157,341,457 | CCC1(c2cc(F)c3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3c2)NC(=O)CC1=O.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-c5cc(O)cc(-c6ccncc6)c5)ccc4o3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-c5ccc(C#N)nc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-c5ccc(S(N)(=O)=O)cc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2... |
138,512,211 | CN(C)[C@@H]1CCC(c2ccc3ccccc3c2)c2cc(C3Cc4ccccc4C(c4ccc5[nH]ccc5c4)C3)ccc21 |
71,197,958 | CCCCC(CC)Cc1ccc(Cl)cc1F |
164,803,932 | CC1(C)c2cc(-c3cccc(-c4cc(-c5nc6ccccc6s5)cc(-c5nc6ccccc6s5)c4)c3)ccc2-c2cc3sc4ccccc4c3cc21 |
162,154,216 | CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ncc4c(c3N)OC(F)(F)O4)ccc2F)CS1(=O)=O |
5,313,870 | CCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(C)=O |
118,681,743 | CCO[C@@H]1CN(c2nccc(-c3cccc(C)c3OCc3ccc4c(c3C)CCNCC4)n2)CC[C@@H]1C(=O)OC(C)(C)C |
44,441,200 | CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1F |
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