CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
49,801,568 | O=C(CCCCc1ccc(Oc2ccccc2)cc1)CP(=O)(O)O |
143,064,968 | C=C/C(Cl)=C\C=C(/C)c1ccc([S+]([O-])N(Cc2ncccc2C(=O)O)C2(C(=O)O)CC2c2ccccc2)cc1 |
99,666,830 | Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(S(=O)(=O)NCc3cccnc3)cc2)o1 |
53,808,950 | CNC(=O)C(=NOC)c1ccccc1C |
8,891,238 | O=C(c1c[nH]c2ccccc12)[C@H](NC[C@@H]1COc2ccccc2O1)c1ccccc1 |
135,767,449 | CC1(C)C(=O)Nc2cc3nc(-c4ccc(=O)[nH]n4)[nH]c3cc21 |
11,490,006 | COc1cc2nc(N3CCOCC3)nc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC |
71,523,314 | Fc1ccc(C(Oc2cccc(N3CCNCC3)c2)c2ccc(F)cc2)cc1 |
157,083,857 | CC(C)(C)C(C)(O)[C@H]1C[C@@]23CC[C@@]1(C)[C@@H]1Oc4c(O)ccc5c4[C@@]12CC[N@@+](C)(CC1CC1)C3C5 |
155,561,693 | CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O |
68,202,625 | Cc1cccc(Br)c1C(Br)Br |
69,760,502 | NC(Cc1c[nH]c2ccccc12)C(=O)O.O=C1CC(O)C(=O)N1 |
164,139,810 | CC(c1ccc2c(c1)OC(C)(C)O2)N1CCN(C(N)=S)CC1 |
21,266,950 | CCO[Si]OC(C)=O |
12,966,815 | COc1cc(OC)c(-c2ccccc2)c(OC)c1 |
68,052,628 | O=C(c1ccc(Nc2ncnc3c2c(F)cn3C2CCN(c3ncc(OC(F)F)cn3)CC2)c(F)c1)N1C[C@H](O)[C@@H](O)C1 |
143,267,994 | CCCCCCCCCN(CCCOc1ccc(C(=O)O)cc1)c1nc2ccccc2o1 |
25,616,453 | CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl |
75,379,783 | CC(C)(C)c1nnc(CSCc2ccc(F)c(F)c2)o1 |
87,969,206 | C=CC(=O)NC(C(C)C)S(=O)(=O)O.C=CC(=O)NC(C)S(=O)(=O)O |
154,110,768 | [Cu+].[c-]1cc[nH]n1 |
143,983,001 | CC.CC.CC(C)(C)OC(=O)NCC#Cc1cc([N+](=O)[O-])ccc1N |
130,401,918 | CCOC(=O)C1CC2(CC1C(=O)N(NC(=O)OC)C(C)C)OCCO2 |
53,434,408 | O=CCCc1ccc(CCO)cc1 |
163,856,219 | C=NC(=O)N(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 |
19,097,041 | CC(=O)ONC(C)O |
129,847,411 | CCCCC(C(=O)O)c1cccc([P+](Br)(c2ccccc2)c2ccccc2)c1 |
110,090,874 | Cn1cnc(CNC(=O)c2ccc(Cc3ccccc3F)nc2)c1 |
72,918,112 | O=C1CCCN1CCCC(=O)N1CCN(CCO)[C@@H]2CS(=O)(=O)C[C@@H]21 |
153,842,484 | CCCCCC(=O)Oc1c(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c(O)c(C(=O)OC(=O)c2ccccc2O)c1OC(=O)CCCCC |
161,463,785 | C1=Cc2ccccc2CC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.[W]=C1C=Cc2ccccc2C1.c1ccccc1 |
97,165,611 | NC[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 |
162,054,350 | CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(CN(C)C)cc2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(NO)c(C(F)(F)F)c2)CC1.O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccc2F)CC1 |
167,047,420 | O=C(NSc1ccc(NCC2CCC(O)CC2)c([N+](=O)[O-])c1)c1cc(F)c(N2CCC3(CC2)CC(N2CCCC2)C3)cc1Oc1cnc2[nH]ccc2c1 |
164,634,116 | O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2CC[C@H]1CN(Cc1ccccn1)C2 |
153,891,409 | NC(=O)c1c(CCCCn2cnc3c(N)nc4ccccc4c32)c2ccccc2n1Cc1ccccc1 |
134,298,282 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](CC(=O)O)[C@@H]2O |
6,382,078 | COCCCNC(=O)C/C(C)=N\NC(=O)COc1ccc(C(C)(C)C)cc1 |
10,624,615 | COc1ccc(Nc2ncnc3c2c(I)cn3[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1 |
134,578,255 | CC(C)C(=O)/C(=C/N)c1ccc(OCC(OI)C(F)(F)F)cn1 |
145,316,646 | C=C1CCC2[C@]3(C)CO[C@@H](C4CCCC4)O[C@@H]3CC[C@@]2(C)[C@@H]1CC=O.CC.CCC.CCCC |
167,489,090 | C/C=C(\SC)c1ccc(C(=O)OC)c(N)n1.CC |
154,973,362 | Cc1cccc(C)c1-c1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3c(-c5ccccn5)cc(C(C)(C)C)cc34)c2)nc1 |
125,702,455 | Cc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@@H]([C@H]4C3=O)[C@H](c3ccccc3)C5)c2)c1 |
124,753,677 | Cc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)CN1CC[C@@H](N(C)C)C1 |
70,637,997 | COCCN1C(C)(C)CC2(CC1(C)C)OCC(C)(C)CO2 |
142,756,751 | NC(=O)C1CCN(Cc2ccc(CCC(=O)CNCCN3CCC(OC4CCN(CCNCC(=O)CCc5ccc(CN6CCC(C(N)=O)CC6)cc5)CC4)CC3)cc2)CC1 |
123,916,740 | Cc1ccc(C)c(-c2nc(C)ccc2C)c1 |
130,378,624 | CCC(C)(C)c1cc(OC)cc(OC(C)C)c1 |
140,625,054 | CCCO[Si](Cl)(CC)CCCn1ccnc1 |
168,291,363 | CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OC3(CC3)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C |
165,367,261 | O=C(O)c1cc(/N=N/c2ccc(Nc3nc(Cl)nc(Nc4ccc(/N=N/c5cc(C(=O)O)cc(C(=O)O)c5)cc4)n3)cc2)cc(C(=O)O)c1 |
92,744,354 | CCCN1C(=O)c2cc(C(=O)NCc3cccc(OC)c3)nn2C[C@@]1(C)C(=O)NC1CCCC1 |
87,186,603 | CC(=O)O[C@@H]1C[C@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC(=O)[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC(C)NCCCN |
1,092,764 | Cn1c(CNC(=O)c2ccccc2)n[nH]c1=S |
68,425,250 | CC(C)(CC(Cl)C(C)(C)C(=O)O)NC(=O)OCc1ccccc1 |
59,768,416 | CN(C)c1ccc2nc(CNC(C)(C)C)ccc2c1 |
67,256,370 | O=C(c1c[nH]c2c(Cl)cccc12)C(F)(F)F |
70,214,804 | N#Cc1cccc(-c2ccc3c(n2)CC(c2ccccn2)CC3)c1 |
53,908,812 | O[C@H]1[C@H](O)CSC(S)[C@@H]1O |
463,884 | Cc1cc(CN2CCN(C)CC2)c(C)[nH]1 |
70,993,779 | NCc1ccnc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)c1 |
170,129,781 | COc1cc(C)c(C2=NC3=NC(c4c(C)cc(OC)cc4C)=NC4=NC(N(c5ccccc5)c5ccccc5)=NC(=N2)N34)c(C)c1 |
22,130,706 | Cc1cc(C)cc(Sc2c(C(C)C)nc(CCOC(N)=O)n2CC(=O)c2ccccc2)c1 |
20,787,537 | O=C(O)C1NCCc2cc(O)c(O)cc21 |
70,673,343 | Cc1ccc(S(=O)(=O)CCCO)cc1-c1cc(Cl)ccc1OCC(=O)O |
139,372,296 | OC1(I)CCNCC1 |
140,005,602 | CCC(C)[Si](C1CCC(C)CC1)(C1CCC(C)CC1)C1CCC(C)CC1 |
92,608,589 | CN1CCN(C(=O)Cc2ccccc2)C[C@@H](Cc2ccccc2-c2cccs2)C1=O |
160,909,918 | O=C1CCCC2C(N3CCN(CCCc4c[nH]c5ccccc45)CC3)=CC=CC2N1.O=c1[nH]c2cccc(N3CCN(CCCCOC(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2o1.O=c1[nH]c2cccc(N3CCN(CCCCOC(c4ccccc4)c4ccccc4)CC3)c2o1 |
100,742,654 | CC[C@H]1CCCN(C(=O)c2cccnc2F)C1 |
1,508,904 | Cc1nn(C(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)c(C)c1Br |
155,761,382 | [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc(-c4ccccc4C#N)ccc32)c1 |
3,079,570 | CN(CC#N)[C@H]1CCC2C3CC[C@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C |
14,602,634 | CC(=O)OC1OC(Br)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O |
26,695,754 | Cc1c(NS(=O)(=O)c2ccc(C(=O)NCC(C)C)cc2)c(=O)n(-c2ccccc2)n1C |
140,450,101 | Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NNC(=O)N[C@H](C)c2ccccc2)c1=O |
24,903,249 | COC(=O)c1cnc(NCc2cccc(F)c2)c([N+](=O)[O-])c1 |
160,829,151 | O=COO.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(Oc2ccc(O)cc2)cc1.Oc1ccc(O)cc1 |
124,983,299 | CNc1nccnc1C[C@H]1CCCN(C(=O)c2ccnnc2)C1 |
67,587,831 | O=C1OC(c2ccccc2)C[C@H]1Cc1ccccc1 |
12,795,615 | CCCCC(C)(C)[C@H](O)/C=C/[C@@H]1[C@H](C)CC(=O)[C@@H]1C/C=C\CCCC(=O)O |
66,786,548 | O=C(O)c1cc2c([nH]1)CC(c1ccccc1)CC2 |
126,596,305 | N#Cc1ccc(-c2ccc3oc4c(c3c2)CCc2c-4oc3ccc(C#N)cc23)c(-n2c3ccccc3c3ccccc32)c1 |
69,539,033 | CCCCCc1ccc(C(=O)CSC2C(=O)N(c3ccc(F)cc3)C2c2ccc(OCC(=O)O)cc2)cc1 |
170,714,314 | C[C@@H](COc1ccnc2c1[C@H](C)CCC2)C[C@H]1Cc2ccc(O[C@@H](C)CCOP(=O)(OCc3ccccc3)OCc3ccccc3)cc2C12CCC(Nc1cccc(Cl)c1)(C(=O)OC(C)(C)C)CC2 |
126,260,123 | COc1ccc(N2C(=O)/C(=C/c3ccccc3OCC(=O)Nc3ccc(C)c(Cl)c3)SC2=S)cc1 |
19,800,853 | CC(c1c2ccccc2c(O[Si](C)(C)C)c2ccccc12)c1c2ccccc2c(O[Si](C)(C)C)c2ccccc12 |
158,494,663 | COc1c(N(CC(N)=O)S(C)(=O)=O)cc(C(C)(C)C)cc1[N+](=O)[O-].COc1c(N)cc(C(C)(C)C)cc1N(CC(N)=O)S(C)(=O)=O.COc1c(N)cc(C(C)(C)C)cc1N(CC(N)=O)S(C)(=O)=O.COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1N(CC(N)=O)S(C)(=O)=O.COc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1[N+](=O)[O-].NC(=O)CBr.Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc... |
67,589,906 | N#CCC1CCc2c(cc3ccccn23)C1 |
59,957,058 | CCCCCCCCCCCCSCC(C)(CC(C)C(=O)OCCOCC(C)OC(=O)CCC(=O)O)C(=O)OC |
129,896,777 | O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)c2cc(C(=O)O)cc(C(=O)O)c2)cc1 |
67,194,771 | CC(=O)N1c2ccc(-c3cn(CCN)cn3)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C |
122,673,165 | Cc1noc(C)c1C1c2c(nc3cc(C(F)(F)F)ccn23)CCN1C(=O)COc1ccc2ccccc2c1 |
89,504,584 | CCC(C)(C)C(=O)OCC(=O)OC12CCC(C)(C(=O)O1)C2(C)C |
154,525,365 | CCC1(CC)CCCC(CC)(CC)C1O |
2,937,902 | CCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 |
39,867,219 | Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3cc(C)cc(C)c3)n2)cc1 |
140,522,853 | Cc1cnc(-c2ncc3c(n2)CCCC3)c(O)c1 |
71,596,999 | CN1CCN(CCCOc2ncc(Nc3ncc(-c4ccc(C(F)(F)F)c(F)c4)nc3C(N)=O)cn2)CC1 |
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