CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
68,095,063 | CC(C)Oc1ccc(C[C@H](CC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)OCc2ccccc2)cc1 |
89,500,283 | CNS(=O)(=O)c1ccc(C#N)c(Cl)c1 |
56,932,365 | O=C1COCCN1c1cccc(Cn2ncc3cnc(Nc4cnn(CCO)c4)nc32)c1 |
97,162,056 | C[C@H](c1ccccn1)S(=O)(=O)N[C@@H]1CCCNC1 |
158,489,121 | CCCCCCC(CN)C(=O)C[C@H](C(=O)N[C@H](CN)C(=O)C(C)C)[C@H](C)O |
66,807,982 | CCC(O)(CCc1cccc2ccccc12)CN(CC(O)(CC)CCc1cccc2ccccc12)C(=O)C1(C(N)=O)CC1 |
7,999,336 | Cc1noc(C)c1COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1 |
132,140,059 | CCCCCCN(CCOc1ccc(CCCC/N=C(\N)NC(=O)C2C(N)=NC(N)=CN2Cl)cc1)CC(O)C(O)[C@@H]1OC(C)OC[C@H]1O |
10,897,180 | CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccc(C(=O)N3CCC[C@H]3C(=O)N3CCCC3)c2)CC1 |
125,111,976 | CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O |
118,188,545 | CC1(c2ccccc2)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)cc21 |
87,163,369 | C=CC[Sn](CC=C)(CC=C)C(=C)C(F)(F)F |
129,467,277 | O=C(O)[C@H]1c2ccccc2CCN1C(=O)COCC(F)(F)F |
167,343,297 | Cn1cc(-c2ccc3c(Oc4ccc(C5(C(N)=O)CC5)cc4)ccnc3c2)cn1 |
124,408,003 | O=C1CCc2ccccc2[C@@H](c2ccccc2)C1 |
166,517,412 | CCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccc(OC)cc1 |
18,698,413 | CC(C)(C)OC(=O)C(N)C1CCCC1 |
89,795,379 | CCCNC(=O)Nc1ccccc1CNc1nc(S(C)(=O)=O)nc2c(C(C)C)cnn12 |
68,640,038 | CCOC(=O)Oc1cc(-c2cccc(F)c2)n(-c2ccc(F)cc2)n1 |
163,773,180 | CNc1ccc2c(c1)NC(O)N(c1c(F)cc(C(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O |
154,182,798 | CON1CC=C(c2ccc(NBr)cc2)CC1 |
143,937,681 | C=C/C=C(\N=N\C)N1CC(C(=O)N2CCCC(c3ccc(Cl)cc3)NCC2)[C@H](c2ccc(F)cc2F)C1 |
117,610,351 | Cc1cc(C2CO2)nnc1-n1cnnn1 |
171,090,810 | C=CCn1nc([Sn](C)(C)C)c2c(NCc3ccc(OC)cc3OC)ncnc21 |
138,541,353 | CN(C(=O)O)[C@H](C(=O)Nc1cccc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCC(C(F)(F)F)OC1 |
153,541,222 | COc1cc(N2CC3CC[C@@H](C2)C3Nc2nc3n(n2)CCCO[C@H]3c2ccc(F)cc2F)cnn1 |
19,425,004 | CCCCCCCc1ccc(C#C/C=C/C#Cc2ccc(CCCCCC)cc2)cc1 |
163,790,665 | C=Bc1cc(F)cc(C(=O)O)c1 |
153,526,328 | CCC(=O)OP(=O)(c1ccc(C)cc1)c1ccc(C)cc1 |
135,631,564 | Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=N\c2ccc(Cl)cc2F)nc1 |
138,591,418 | CN(C)C1CN(c2cc(C(=O)Nc3cc4cc(-c5cncs5)ncc4cn3)ccn2)C1 |
8,099,747 | Cc1cccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c1 |
22,319,633 | CCc1ccc(-c2ccc3c(N)n[nH]c3c2)cc1 |
70,674,350 | CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3ccc4c(C(=O)NC5COC5)n[nH]c4c3)CC1)C2 |
142,426,608 | C#CCC(CC#C)COC(=O)OC(Cl)C(C)C |
142,400,085 | O=C(OCc1ccccc1)C1COC(CCCCl)O1.O=COCc1ccccc1 |
53,880,902 | CCCCCCCc1ccc(CCC2CCC(CCC=C(F)C#N)CC2)cc1 |
169,997,425 | CC(CNC(=O)OC(C)(C)C)c1cccc(N=C(c2ccccc2)c2ccccc2)c1 |
69,030,978 | O=C(NC1CCN(CCN2CCC(O)CC2)CC1)Oc1cc2c(OCc3coc4cc(Cl)ccc34)cccc2[nH]1 |
140,390,836 | CCN(C)C(=O)C1=C(C(=O)O)C(c2ccc([N+](=O)[O-])cc2)C=CN1 |
135,693,355 | Oc1ccc(-c2nn(-c3ccccc3)c(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1 |
54,618,849 | CNC[C@H]1Oc2cc(C#CC3(O)CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C |
30,444,991 | C[C@H](CNC(=O)C1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1)c1ccccc1 |
97,182,663 | c1ccc2c(c1)nc1n2CN(C[C@@H]2CCCO2)CN1C[C@@H]1CCCO1 |
168,911,814 | COc1cc(N2CCNCC2)ccc1Nc1ncc2ccc(-c3cccc(NS(C)(=O)=O)c3)n2n1 |
129,319,313 | N#CC1(Br)C=CC(c2ccccc2)=CC1 |
19,960,371 | CCOC(=O)CNC(=O)c1ncc(C(=O)NS(=O)(=O)c2ccc(C(=O)N(CC)CC)cc2)cc1O |
144,721,088 | CC(C(N)=O)=C1SC(C)S1 |
129,552,757 | Cc1ncsc1C(=O)N1CC[C@@]2(C1)c1cccn1-c1ncccc1N2CCC(C)C |
145,831,473 | O=C(NCc1cn(-c2cc3nc(C(=O)O)c(=O)[nH]c3cc2[N+](=O)[O-])cn1)Nc1ccccc1F |
24,880,757 | CCOC(=O)[C@@H]1CCN(C(=O)[C@H](Nc2cc(C(N)=O)ccc2F)c2ccc(F)c(OC)c2)[C@H]1c1cc(NC(=O)OC)ccc1S(=O)(=O)C1CC1 |
95,938 | CCC(=O)Oc1ccccc1C(=O)O |
137,425,934 | CC(Cc1ccccn1)NCc1cccc(NCc2ccccc2)n1 |
87,287,683 | O=C(NO)C(F)(F)c1csc(CC23CC4CC(CC(C4)C2)C3)n1 |
71,811,000 | O=C(CC1CCCC1)N1CCN(c2ccc(-n3cncn3)nn2)CC1 |
170,422,432 | CCOc1ccc(C(=O)N2CCN(c3ccc(-c4ccccc4OCC)nc3CNCCCOc3cc(NCCOCCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)cc(C(=O)O)c3)C(CC)C2)c(C(F)(F)F)c1 |
144,073,099 | NNC(O)CC1CCC(c2cc(N)n3ncc(-c4ccc(-c5ccccc5)nc4)c3n2)CC1 |
34,443,403 | COc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)cc1S(=O)(=O)NC(C)(C)C |
164,837,380 | CC(C)N([C@H]1C[C@@H]1N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)N[C@@H](C)C(=O)O)C1 |
166,638,720 | O=C(O)CCC(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O |
165,177,286 | COc1ccc(/C=N/OC(=O)c2cn(C)nc2C(F)F)cc1 |
19,608,956 | Nc1ccc2c(c1)=CC=2 |
94,863,287 | CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 |
95,110,985 | COCCc1nc([C@H]2CCCN(C(=O)c3ccc(OC)cc3C)C2)n[nH]1 |
76,283,849 | Cc1nnnn1-c1ccc(F)c(Nc2ncc(F)c(NC[C@@H]3CCCN4CCCC[C@H]34)n2)c1 |
168,809,147 | c1ccc(-c2ccccc2N(c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)cc4ccccc34)cc2)c2cccc3c2c2ccccc2n3-c2ccccc2)cc1 |
67,412,477 | COc1ccc(CN(CC[C@@H](CO)NC(=O)c2cc3c(cnn3CC(C)C)cc2Oc2ccc(F)cc2F)C(C)C)cc1 |
651,070 | Cc1c(Cl)cccc1NC(=O)CCN1CCCC(C)C1 |
89,042,398 | CCCCOCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)/C=C/C(=O)OC |
18,583,346 | COc1cc(C(=O)N(CCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc(OC)c1OC |
56,896,719 | CC(C)c1nc(N2CCC(Cc3cccc(C(=O)O)c3)CC2)no1 |
169,892,161 | C=C1C2=C(CCC=C2)N(c2ccc(-c3ccccc3)cc2)/C(O)=C(O)\C(C2=Cc3c(n(-c4ccccc4)c4cc(-c5ccccc5)ccc34)CC2)=C/1O |
139,520,082 | C=CC(=O)N1CCC=C(C2=CCCO2)C1 |
19,791,814 | O=C(O)C1=CN(Cl)NC(Cl)=C1 |
121,218,878 | C/C=C/C=C\C1=CCCCC1 |
129,617,181 | CC(C)c1csc(CCNC(=O)N2CCN(Cc3nccn3C)CC2)n1 |
89,088,983 | C=C(C(C)C)C(N/C=C(\C)C(C)(C)C)OC |
34,174,767 | C[C@H](c1nc2ccccc2s1)N1CCN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)CC1 |
164,763,373 | [C-]#[N+]CC(=O)OCC(CCCC)CCCCCC |
144,468,689 | Cc1nc(NC(C)c2cccc(OCC(=O)N3CCCCC3)c2)cc(-c2ccc3ncsc3c2)n1.[H][H] |
158,157,658 | c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccccc6cc54)c4cc(-c5ccccc5)ccc4n3)cc2)cc1.c1ccc(-c2ccc3nc(-c4ccc5ccccc5c4)nc(-n4c5ccccc5c5cc6ccccc6cc54)c3c2)cc1.c1ccc(-c2ccc3nc(-c4ccccc4)nc(-n4c5ccccc5c5cc6ccccc6cc54)c3c2)cc1 |
4,112,899 | CCN1C(=O)c2cccc3c(NC(=O)c4cc5cc([N+](=O)[O-])ccc5s4)ccc1c23 |
153,839,673 | CCc1ccc(/C=C(\NC(=O)c2ccccc2OCC2CC2)C(=O)NCCO)cc1 |
1,131,785 | CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1cccnc1 |
6,110,301 | O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C\c2cccc([N+](=O)[O-])c2)s1 |
145,551,741 | C#N.C[C@@H]1CCCN(c2c(NC(=O)c3nc(-c4cc(F)ccc4F)sc3N)cnn2C2CC2)CC1 |
135,275,512 | CCC(CCCC(C)(C)C(=O)OC(C)(C)C)c1ccc(O)cc1 |
146,676,221 | Cc1ccc(C2=c3ccccc3=NC(=O)C2C#N)cc1 |
166,580,772 | COc1cc(-c2ccc(-c3ncc(N(C4CC4)[C@H]4C[C@H]5CC[C@H](N5)[C@H]4F)nn3)c(O)c2)cnn1 |
117,973,252 | O=C(O)C1=Cc2cc(Br)ccc2OC1c1ccc(Br)cc1 |
87,222,607 | CCNC(=O)Nc1nc2cc(-c3cnc(N4CCC(C)(C(=O)O)CC4)nc3)cc(-c3cc(=O)n(C(C)C)cn3)c2s1 |
39,314,220 | NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)CC1 |
70,840,166 | C/C=C(\C)n1cc(NS(=O)(=O)C(C(O)CC)C2CC2)c(Nc2ccc(Br)cc2C(F)(F)F)c(F)c1=O |
91,033,244 | CB1CCc2ccccc21.CCS(=O)(=O)c1ccccn1 |
29,708 | NC(N)=NCCCOC(=O)c1ccc(O)cc1 |
144,106,197 | CC[C@H](C)CC(=O)NC1CCCC1.NCc1ccnc2[nH]cc(C(=O)O)c12 |
157,999,193 | Nc1nonc1-c1no[n+]([O-])c1-c1nonc1N.Nc1nonc1-c1no[n+]([O-])c1-c1nonc1[N+](=O)[O-].Nc1nonc1/C(Cl)=N/O.O=[N+]([O-])c1nonc1/C(Cl)=N/O |
40,961,458 | COc1ccc(CCNC(=O)[C@@H]2[C@H]3C=C[C@]4(CN(C5CCCC5)C(=O)[C@@H]24)O3)cc1OC |
71,212,432 | COc1ccccc1Pc1ccccc1Br |
95,184,750 | Cc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 |
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