CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
142,872,838 | CCn1ncc2c(NC3CCN(C(C)=O)CC3)c(C(N)=O)cnc21 |
126,407,375 | COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] |
87,935,372 | COc1c(F)c(F)c(F)c([B-](c2c(F)c(F)c(F)c(OC)c2F)(c2c(F)c(F)c(F)c(OC)c2F)c2c(F)c(F)c(F)c(OC)c2F)c1F.C[NH+](C)Cc1ccccc1 |
142,022,747 | CCCC(CCN)C1CCNCC1 |
89,698,795 | CO[C@H]1CN(c2nc(C(=O)NC3CC3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl |
168,838,250 | c1ccc(-c2cc(-c3cccc4ccccc34)cc(-c3c4ccccc4c(-c4cccc5c4ccc4cc6ccccc6cc45)c4ccccc34)c2)cc1 |
169,749,238 | Cc1nn2c(=O)c(C(=O)NC3CC3)c(O)n(CC(C)C)c2c1C=CC(=O)N1CCC2CC21 |
141,685,840 | CC(C)(C)c1cccc(Oc2ccccc2)n1 |
6,019,669 | CCCCCCCCCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OCC)c1 |
23,285,139 | Cc1csc(CCN(C)C2CCN(C(=O)c3ccccc3)CC2)c1 |
166,546,033 | CCCN(CCl)C(=O)O[C@H]1C[C@@H](OC(C)=O)C[C@@H](COC(C)=O)O1 |
58,926,281 | COC(=O)CNC(=O)c1ccc(C2=C/C(=C3\C(=O)Nc4cc(F)ccc43)OC2(C)C)cc1 |
41,213,171 | CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccc(F)cc3F)cc2)nn1 |
47,056,440 | Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)NCCNc1ncnc2sccc12 |
91,677,933 | O=C1c2ccccc2CN1c1ccc2nc(-c3ccccc3)oc2c1 |
100,567,149 | CC(C)[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 |
167,073,013 | O=C(CCl)C1CC2(CN1)C(=O)Nc1ccccccccc12 |
156,878,581 | CCOC(=O)c1noc(-c2c(C(C)C)n(-c3ccc(F)c(C)c3)c3ccc(F)cc23)n1 |
54,639,708 | Cc1ccc(S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1 |
92,633,768 | Cc1cc(C)nc(N2CCC(CC(=O)N[C@H](C)C3CC3)CC2)n1 |
95,336,011 | Cc1nc(C)n(C[C@@H]2CCCCN2Cc2noc(C3CC3)n2)n1 |
124,574,430 | O=C(O)CCN1CC[C@H](Cc2ccc(F)cc2)C1 |
121,453,182 | Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21 |
141,471,559 | O=C1c2ccccc2NC(c2ccccc2)N1N=CCc1ccccc1 |
161,301,931 | CC(C)C1Cc2cc(OCC3CCOCC3)c(-c3nccs3)cc2-c2cc(=O)c(C(=O)O)cn21.CC(C)C1Cc2cc(OCCC3CC3)c(-c3nccs3)cc2-c2cc(=O)c(C(=O)O)cn21.COCCCOc1cc2c(cc1-c1nccs1)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2.COCCCOc1cc2c(cc1Cl)-c1c(Cl)c(=O)c(C(=O)O)cn1C(C(C)(C)C)C2.COCCCOc1cc2c(cc1Cl)-c1c(F)c(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)C2.COCCCOc1cc2c(cc1OC)-c1cc... |
155,623,881 | CCCC1(CCC)c2cc(-c3nc(-c4c(C)cccc4C)c4ccccc4n3)ccc2-c2cc3c(cc21)C(C)(C)c1ccccc1-3.[Ir].c1ccc(-c2cccc(-c3nc4ccccc4s3)c2)cc1 |
157,912,072 | C=C1C=C(C(C)(C)C)C=CN1.CC(C)(C)c1ccc(N2CCOC2=O)cc1.CC(C)(C)c1ccc(N2CCOCC2)c(C#N)c1.CC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2c(c1)S(=O)(=O)C=C2.CC(C)(C)c1ccc2c(c1)S(=O)(=O)CC2.CC(C)(C)c1cnn(C2CCOCC2)c1.Cn1ccc(C(C)(C)C)cc1=O |
156,699,469 | O=C(Nc1ccc2c(c1)OC(c1ccccc1)C2)Oc1ccccc1 |
87,395,336 | CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)C(C)(C)c5cccc7c5N6c5ccccc5C7(C)C)ccc4n(-c4ccc(-c5ccccc5)cc4)c3cc21.CC1(C)c2ccccc2N2c3ccc(B(O)O)cc3C(C)(C)c3cccc1c32 |
88,678,065 | COC(C)/N=C(/N)NC(=O)Nc1ccccn1 |
100,611,734 | CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O |
142,634,380 | CC[C@H](C)[C@@H](CN(Cc1cccc2ccccc12)C(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)Cc1cncn1Cc1ccc(OC)cc1 |
163,488,557 | [H]/N=C(CCCC)/N=C(\C)NC |
125,506,988 | F[C@@H]1[C@H]2CCCC[C@]12F |
95,223,946 | C/C=C(\C)CN1CC[C@@H](CNC(=O)c2onc3ccccc23)C1 |
20,245,540 | C=C(C)C(=O)OCC(O)Cc1cccc2cc3ccccc3c(C(=O)O)c12 |
162,506,978 | C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)[C@@H]1C[C@@H]1CN2C(=O)OC1CC1 |
141,500,703 | COC(C)COC(=O)c1cncn1[C@H](C)c1ccccc1 |
69,821,474 | C=CCCCC(=O)N1OCCC1=O |
7,559,265 | C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3cccnc3)o2)C1 |
136,736,181 | Nc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1 |
69,272,413 | CCCCCCC1CCC(c2ccc(NC(=O)N[C@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3[C@H]3COC(C)(C)O3)cc2)CC1 |
122,539,612 | CC1(C)CN(CCCOc2cnc(C#N)cc2-c2ccc(F)cc2)CCO1 |
161,230,312 | CC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.CCC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.CCCC(=O)OCO/C(=C(/C#N)c1ccc(C(C)(C)C)cc1)c1c(C)c(C)nn1C.Cc1nn(C)c(/C(OCOC(=O)C(C)C)=C(\C#N)c2ccc(C(C)(C)C)cc2)c1C |
2,424,725 | Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1C |
69,757,283 | C=CCO[C@H]1[C@H](O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@]1(O)C(=O)OC1CCCC(C)C1C(C)C |
168,958,535 | COc1c(C(=O)O)cccc1-c1ccc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cn1 |
161,643,108 | O=C(Nc1nn[nH]n1)c1cc(-c2ccccc2)cc(-c2ccccc2)n1.O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3nc(Cl)cc(-c4ccccc4)n3)cc1)C2=O.O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(-c3nnc(-c4ccc(N5C(=O)c6ccc(C(=O)O)cc6C5=O)cc4)o3)cc1)C2=O |
126,731,499 | O=C(c1c(F)ccc(NSc2cc(F)ccc2F)c1F)c1c[nH]c2ncnc(NC3CC3)c12 |
156,676,757 | Nc1cc(Cl)c(OC2=NNC(Cl)C3=C2CCC3)c(Cl)c1 |
3,163,403 | CC(C)C(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O |
66,931,057 | O=C(c1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1)N1CCC[C@@H]1CO |
70,288,299 | CCC(C1CC1)n1cc(-c2ccc(C)nc2C)nc1OC |
162,095,576 | CCc1cc(Cl)cc(CC)c1C1=C(O)C2(CCC(OC)CC2)NC1=O.CCc1cc(Cl)cc(CC)c1C1=C(OC(=S)OC)C2(CCC(OC)CC2)NC1=O.COC(=S)Cl |
92,524,150 | Cc1ccc(S(=O)(=O)N/N=C(/C=C\c2ccccc2)c2ccccc2)cc1 |
69,366,073 | NC(=O)C[C@@H](c1ccccc1)N1CC2CN(C(=O)c3ccc4ncccc4c3)CC2C1 |
156,477,068 | C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H](Cc1cccc(F)c1)NC(O)c1cc(-c2c(Cl)cnn2C)c(Cl)s1 |
143,492,753 | CCOC(=O)N1CCC(N[C@@H]2C=C[C@@]3(C2)C(=O)N2CCN(c4cc(C(F)(F)F)ccn4)CC2C3C)C(OC)C1 |
14,307,852 | CCNc1cccc(N2CCN(CC(=O)[C@H]3[C@H](C)C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)C5=CC[C@@]43C)CC2)n1 |
89,887,781 | C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(-c3ccc(CN4CCOCC4)s3)nc12 |
58,777,859 | COC(=O)N(C)C1CCc2cccc(C)c2C1 |
132,251,556 | Nc1c(C(=O)Nc2ccncc2)sc2nc(-c3cncnc3)ccc12 |
75,536,060 | Cc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NC(=O)c1cccnc1Oc1ccccc1 |
126,568,755 | Cc1cc(-c2ccc(NC(=O)/C=C/c3cnccc3-c3cnn(C4CC4)c3)cc2)ccn1 |
143,290,098 | CC(C)=C1CCCN(C(=O)CC#N)C1.CCC |
68,222,118 | N#Cc1n[nH]c(CNC(=O)Cc2nc3ccc(-c4ccccc4)cc3s2)n1 |
159,680,273 | CCOC[C@H]1CO[C@@H](C(=O)N(C2CC2)[C@H](C)c2nn(CCCNC(=O)OC)c3nc(C)ccc23)CN1Cc1ccccc1.COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CC[C@@H](CO)CO2)C2CC2)c2ccc(C)nc21.COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CN(Cc3ccccc3)[C@@H](CO)CO2)C2CC2)c2ccc(C)nc21.COC(=O)NCCCn1nc([C@@H](C)N(C(=O)[C@H]2CN(Cc3ccccc3)[C@@H](COS(C)(=O)=O)CO2)C2CC2... |
5,476,896 | O=C1/C(=C/N(CCCl)CCCl)COc2ccccc21 |
59,308,434 | COc1ccc(N(c2ccc3c4c(cccc24)CC3)C(C)C)cc1 |
57,861,320 | CN1CCC[C@H]1CNc1ccnc(Nc2cccc(Cl)c2)n1 |
89,999,229 | O=C(O)/C=C(/CCNc1ccccc1)C(=O)O |
155,651,070 | Cc1cc(C)c(-c2ccnc(-n3c4ccc(-c5ccccc5)cc4c4ccc(Oc5cccc(N6[CH]N(c7cccc(C(C)(C)C)c7)c7ccc(C(C)(C)C)cc76)c5)cc43)c2)c(C)c1.[Pt] |
126,100,612 | N#C/C(=C/c1ccc(N2CCCC2)c(F)c1)C(=O)Nc1ccc(F)cc1 |
144,557,739 | CC.COc1ccc(CNc2ncnc(OCc3cc4ncc(Cl)n4c(=O)n3-c3ccccc3)c2C#N)cc1 |
94,019,888 | Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(C)(=O)=O)cc1C |
88,360,625 | COCOc1ccc(Cc2c(C)cc(C(=O)O)c(C)c2C)nc1C1CCCCC1 |
154,321,272 | Cc1cc(I)ccc1Nc1c(C(=O)O)ccc2nc(Cl)cnc12 |
160,775,339 | CN(C)C[C@H](O)Cn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21.CO[C@H]1CCN(CCn2ncc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc32)C1.O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2CCCC2)c1.O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC2CCCC2)c1 |
129,254,142 | C=C([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N1)N1CCC[C@H]1C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCC2[C@H]3CCC#CCC[C@@H]23)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](CCCC)C(=O)NCCc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC1=O |
146,684,389 | CC(C)=CCC/C(C)=C/CCC1=C[C@@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O |
94,814,533 | CC(C)C(=O)N[C@@H]1CCCN(C(=O)c2ccc(N(C)C)cc2)C1 |
129,334,607 | Cc1cccc(C(=O)N2CCN(C)[C@@H](c3ncc[nH]3)C2)c1F |
28,568,869 | O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 |
68,213,257 | CCCCC/C=C\C/C=C\C/C=C\CCCCCC1(CCCCCC(C)CC/C=C\C/C=C\CCCCC)OCC(CCN(C)C)O1 |
134,812,746 | O=C(/C=C/c1ccccc1OCc1c(Cl)cccc1Cl)NO |
99,776,738 | CC(C)[C@H](NC[C@H]1CCCN1S(C)(=O)=O)c1cc2ccccc2o1 |
66,640,018 | CCc1cc(Br)c(CC)cc1N |
153,903,780 | COc1cc2cc(=O)[nH]c(C(=O)O)c2cc1OC |
167,120,588 | C=C(CCCCCN(C)C)C/C(=C\C)C(=O)OC |
145,204,153 | COc1c(Nc2cccc(N)c2)c(=O)c1=O.COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1C(C)CO |
170,264,829 | O=C(CCN1CCCCC1)OC1C2CC3C1OS(=O)(=O)C3C2 |
157,975,621 | ClOCl.[Co+3] |
141,351,038 | [H]/C=C/c1cc(O)cc(O)c1 |
69,723,665 | CC=C(N)c1ccccc1 |
87,681,844 | CO[Si](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCI)(OC)OC |
1,439,176 | CC1CCN(C(=O)[C@@H](C)N2CCN(C)CC2)CC1 |
126,383,496 | O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc(Cl)cc1 |
122,485,228 | COC(=O)C(C)(C)CN1C2CC[C@@H]1Cc1sc(NC(=O)Nc3ccc(Cl)cc3)c(C(N)=O)c12 |
36,629,858 | O=c1oc(-c2cccs2)nn1C[C@@H](O)COc1ccc2ccccc2c1 |
129,576,321 | COCc1cccc(C(=O)N2CC[C@](O)(COc3ccc(F)cc3)C2)c1 |
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