CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,092,228 | CC(C)CN1C(=O)/C(=C/c2cn(Cc3cccc(F)c3)c3ccccc23)S/C1=N/c1ccc(Cl)cc1 |
124,768,937 | O=C1C=C[C@@H]2NN=N[C@@H]2N1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O |
145,553,384 | CPC(CC(C)(C)C)N1CCCC1=O |
71,175,601 | OC(c1ccccc1)c1nc2ccccc2cc1Br |
71,295,143 | N[C@H](COc1ccc2ncc(-c3cc4ccccc4o3)n2n1)c1ccccc1 |
139,314,816 | C/C=C\c1cccc(-c2ccc(-c3ccc(-c4ccc(C5NC(c6ccccc6)=NC(c6ccccc6)N5)cc4)c4ccccc34)cc2)c1N |
54,029,406 | CN(C)C(=O)c1cccnn1 |
139,584,619 | CC1=C(C)[C@H]2[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C=C[C@H](O)[C@H](O)CCC(C)=C[C@H]3[C@@H]1OO |
163,991,085 | c1ccc2cc(-c3nc(-n4c5ccc(-c6ccc7c8ccccc8n(-c8ccc9ccccc9c8)c7c6)cc5c5c6ccccc6ccc54)nc4ccccc34)ccc2c1 |
69,676,493 | CN(c1ncnc2c1ccn2S)C1CC2CNC1C2 |
42,286,316 | COc1ccc(CNC(=O)CC[C@H]2CCCN(C(=O)/C=C/c3ccccn3)C2)c(OC)c1 |
22,594,804 | O=C(OC1C2C=CC(C2)C1c1ccccc1)c1ccc2ccccc2c1 |
138,688,865 | COc1ccc(-c2[nH]c3ccc(OCC(=O)N[C@H]4CCNC4)cc3c2C(C)C)cc1OC |
154,667,351 | C[C@H]1CCCN(C(=O)c2ccc3c(-c4ccc5c(=O)[nH]ncc5c4)cccc3c2)C1 |
83,481,885 | CC1C(C(=O)O)C1c1ccccc1 |
95,710,230 | O=C1NC[C@]2(CCCN(C(=O)CCN3C(=O)COc4ccccc43)C2)O1 |
140,079,839 | COc1ccc(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)cc2O)cc1OC |
17,391,905 | CN(Cc1nc2ccccc2s1)C(=O)c1ccc(OCc2cscn2)cc1 |
99,564,788 | O=C(OCC1CCN(CC(F)(F)F)CC1)[C@@H]1C[C@H]1c1ccc(F)cc1 |
146,262,223 | Cc1cc2c(cc1C(=O)c1sc(NC(C)CC3C=C3)nc1N)OCO2 |
5,810,069 | COc1cc(C)c(/C=C2/NC(=S)NC2=O)cc1OC |
12,183,797 | CC(C)C(=O)NC1CC2CCC(C1)N2Cc1ccccc1 |
41,303,740 | COc1ccc([C@H]2CCCN2Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(OC)c1 |
159,007,470 | CC(C)(c1ccc(OCc2ocnc2CS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1 |
40,136,474 | Cc1oc(-c2ccccc2)nc1CC(=O)N1CCN(C)C[C@H]1c1ccccc1 |
137,382,663 | CCOC(=O)C1=C(CBr)CCC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl |
161,042,181 | CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)Cc2cccc(Cl)c2)C[C@@H]1C |
157,310,110 | CCN(C)C(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(N)ncc4C(=O)O)n(-c4ccccc4)c(=O)c23)ccn1 |
59,395,673 | CCCCn1c(=O)n(CCCn2nnc(Cc3cc(F)ccc3F)n2)c(=O)c2[nH]c(Cl)nc21 |
166,685,531 | C#CCN(CCN(C)C(=O)OC(C)(C)C)C(=O)Oc1cc2c(c3cc(OC)ccc13)[C@H](CCl)CN2C(=O)c1cc2cc(NC(=O)CCN3CCOCC3)ccc2s1 |
70,406,722 | CC(Cc1ccc(O)c(O)c1)C(C)(C)c1ccc(O)c(O)c1 |
21,987,470 | NCC1CCC(CNC(=O)c2cccc(-c3cccc(CN(CCc4ccc(O)cc4)C(=O)/C=C/c4ccco4)c3)c2)CC1 |
126,017,912 | COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)O |
118,780,978 | CSCc1noc(CNC(=O)Nc2cccc(Cl)c2OC(C)C)n1 |
68,239,452 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CC3CC(F)C3)S(C)(=O)=O)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12 |
124,227,508 | Cc1ccc(-n2nccc2-c2nc(C(=O)N[C@H](C)C(C)C)c3cnccn23)cc1 |
145,233,308 | O=C(c1ccc(-c2ccc(-c3ccc([N+]4([O-])c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5-c5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)ccc54)cc3)cc2)cc1)C(F)(F)F |
168,796,731 | CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3N(c3ccccc3)c3ccccc3-c3ccc(O)cc32)c1 |
88,582,365 | C=CC(=O)OCC(F)(F)C(F)(F)S(=O)(=O)O |
169,079,005 | COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3cccc(C4CCN(C(=O)OC(C)(C)C)C4)c3)cc(OC)c12 |
11,119,151 | COc1cc(C(=O)C(C)(C)c2ccccc2)ccc1O |
69,611,867 | CC(Sc1ncc[nH]1)C1CCN(C(=O)Oc2ccc(CSc3ncc[nH]3)cc2)CC1 |
146,559,096 | C=C(CCOCC)[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1)c1cn(C2CCN(C(C)(C)C)CC2)nn1 |
53,520,200 | CCCCNC(=O)NCC1(c2cccc(F)c2)CCOCC1 |
94,135,699 | C[C@@H]1CN(C(=O)CN2CCC(c3nnc4n3CCC4)CC2)CCO1 |
141,048,052 | CCC(O)c1cc(C)c(O)c(C(C)(C)C)c1 |
68,752,184 | CCOC(=O)c1sc(-c2cc(C)c3[nH]cc([N+](=O)[O-])c3c2)nc1C |
137,390,643 | CCCCC[C@H](C)c1cccc(F)c1 |
124,092,171 | CCN1CCN(C(C)(C)C=C(C#N)C(=O)N2CCC(OCCn3c(=O)c(-c4c(Cl)c(OC)cc(OC)c4Cl)cc4cnc(NC)nc43)CC2)CC1 |
28,984,687 | CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 |
156,984,297 | CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC(O)C(O)C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O |
71,155,379 | CCC[C@H](NC(=O)[C@@H]1C(C2CCCCC2)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c(C)c(C)c1C(C)=O)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |
19,769,871 | NC(=O)N(O)Cc1ccc(C#Cc2c(Cl)cccc2Cl)cc1 |
143,032,850 | C=C(Nc1cc[nH]c(=O)c1)c1ccc(-c2ncccc2O)c(F)c1 |
54,237,583 | CNc1cc(C(C)=O)ccc1N1CCN(c2ccc(OC(CCc3ccc(Cl)cc3)Cn3ccnc3)cc2)CC1 |
97,878,176 | C[C@H](C#N)N1CCN(c2ccc(C(N)=O)cc2)CC1 |
140,042,841 | CN(CC(O)C1CCCCC1)C(N)=O |
67,373,517 | CCCCc1nnc(OCC2(O)CCNCC2)cc1-c1ccc(OCc2ccccc2)cc1 |
95,026,837 | Nc1cccc(C(=O)N[C@@H](CO)c2ccccc2)c1 |
144,279,409 | CC.CC.CN1CCC(OCC(=O)NC2CC2)CC1 |
11,604,972 | CN1C(=O)C(C(=O)Nc2ccc(Br)cc2)c2cc3ccccc3cc2S1(=O)=O |
160,549,295 | Cc1ccc(-c2cc(C)c(N=C=O)cc2N=C=O)cc1N=C=O |
89,543,203 | COC(=O)c1ccc(C2CC(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)N(c3ccc(C(=O)N(C)C)nc3)N2)cc1 |
155,012,466 | C=CCC1CC(c2ccccc2)CC(CC(=O)OC)C1=C |
155,045,262 | COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1[C@H]1CCCCS1(O)O |
95,218,992 | O=C1CN(C[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)CCN1 |
885,470 | O=C(CCC1CCCCC1)Nc1ccc(Br)cc1 |
167,215,986 | Cc1cccc(N(c2ccc3c(ccc4c5ccc6c7ccc8cc(N(c9cccc(C)c9)c9cccc%10c9oc9ccccc9%10)ccc8c7n(-c7ccccc7)c6c5n(-c5ccccc5)c34)c2)c2cccc3c2oc2ccccc23)c1 |
1,510,667 | N#Cc1c(N2C(=O)C[C@H](c3c(F)cccc3Cl)C3=C2CCCC3=O)sc2c1CCCC2 |
138,492,789 | [H]/N=C1\Sc2c(NC3CC3c3ccc(F)c(F)c3)ncnc2\C1=C(C)\C(C)=N\[H] |
69,038,591 | Oc1cc2c(ccc3occc32)o1 |
95,217,290 | CN1CC[C@](C)(CN(C)Cc2ccc(-n3ccnc3)cc2)C1 |
52,212,429 | O=C(NC[C@@H]1CCCO1)Nc1ccc(NC(=O)c2cc(-c3cccnc3)on2)cc1 |
1,634,494 | Cc1c[nH]c2cccc(OC[C@@H](CNC(C)(C)C)OC(=O)c3ccccc3)c12 |
3,160,800 | O=C(CS(=O)(=O)c1ccccc1)Nc1nnc(C2CCCCC2)s1 |
91,415,705 | CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(NC(=O)COc3ccccc3)nc2=O)[C@H](O)[C@@H]1O |
52,526,981 | NC(=O)[C@@H]1CCCN1Cc1ccccc1NC(=O)CCC(=O)c1ccccc1 |
99,772,821 | CC(=O)O[C@@H]1O[C@]2(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)C[C@H]1S(=O)(=O)c1ccccc1 |
71,094,474 | C[C@H](NC(c1cc(F)cc(F)c1)C(C)(C)C#N)[C@@H](Cc1ccc(I)cc1)c1cccc(C#N)c1 |
92,274,929 | COC(=O)c1csc([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)n1 |
144,051,812 | CCC(=O)NCC[C@@H]1CCCc2ccc3c(c21)CCO3 |
153,930,041 | O=C(O)N1C2CCC1(O)COC2 |
46,340,289 | CCOc1ccc(C2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccc(C)cc2)CCCC4)cc1 |
139,657,618 | C#CCCCCC(C)O[Si](C)(C)CCCC |
93,221,443 | CC(=O)N1CCN(C(=O)[C@@H](C2CCCC2)N2CCN(C(=O)Nc3cccc(F)c3)CC2)CC1 |
169,086,355 | CC(C)n1cc(C(F)(F)F)nc1C12CCC(Cn3c(=O)ccc4cnc(Cl)nc43)(CC1)CC2 |
145,631,915 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C1=NCC(=O)O1.CC(C)C |
163,260,264 | O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6cnc(-c7ccccc7)nc6c5)CC4)ccc3C2O)C(=O)N1 |
146,529,828 | CO[C@@]1(CN2CC(C)(N(C)C)C2)/C=C/CC(C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CCO3)C[C@@H]2CC[C@H]21 |
69,639,884 | CS(=O)(=O)CC(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCCC#N |
86,587,231 | COC(=O)c1ccc(C(=O)N[C@@H](CNC(=O)[C@@H]2CCCN(C(=O)CCC3CCN(C(=O)OC(C)(C)C)CC3)C2)C(=O)O)cc1 |
16,752,704 | CN(C(=O)c1ccc(C#N)cc1)c1nc(C(=O)N(C)C(C)(C)C)cs1 |
161,838,314 | Cc1cc(OCC(F)(F)F)ncc1CNC(=O)c1ccnc(CC(=O)C(C)C)c1 |
126,425,549 | COc1ccc(-c2noc([C@@H](C)NC(=O)CCCn3cnnn3)n2)cc1 |
40,969,155 | COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1CC(=O)Nc1ccc([N+](=O)[O-])cc1 |
129,507,798 | COCCn1cc(C(=O)N2C[C@@H]3CCCCN3c3ccccc32)nn1 |
166,841,257 | O=C1CCC(N2Cc3cc(N4CCC(CN5C[C@H]6C[C@@H]5CN6c5ccc(-c6cnc7[nH]cc(C(=O)c8c(F)ccc(NS(=O)(=O)N9CC[C@@H](F)C9)c8F)c7c6)cc5)CC4)ccc3C2=O)C(=O)N1 |
15,698,854 | Cn1c(N)c2cnn(-c3cccc(Br)c3)c2nc1=O |
97,351,050 | C[C@H](CNC(=O)N1CCC[C@H](C2(C)OCCO2)C1)c1ccsc1 |
145,650,216 | C#CC.C=C/C=C\C(=C/C)c1cnc2c(c1)c1cc(C)ccc1n2Cn1c2ccc(C)cc2c2cc(C(/C=C\C=C)=C/C)cnc21.C=CC(C)C.C=CN(C)C |
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