CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
143,434,496 | CC(c1cc(Oc2ccc(S(=O)(=O)Cc3ccc(F)cc3)cc2Cl)cc(C(F)(F)F)c1)C(O)O |
1,629,326 | CCOC(=O)/C(C#N)=C1\S[C@@H](Cc2ccc(C)cc2)C(=O)N1c1ccc(C)cc1 |
55,183,453 | CCOC(=O)c1n[nH]c(Cc2ccc(OC)cc2)n1 |
156,399,708 | CCc1c(-c2ccc(C)cc2)n(CC)[nH]c1=O |
49,916,063 | CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC |
256,432 | O=CNc1cc2oc(=O)c3ccccc3c2cc1Br |
163,620,851 | CC1(C)C2=CC=CC3C2N(c2ccccc21)c1ccc(-c2ccc4c5c(ccc(-c6ccc7c(c6)C(C)(C)c6cccc8c6N7c6ccccc6C8(C)C)c25)-c2nc5cc(C#N)c(C#N)cc5nc2-4)cc1C3(C)C |
17,570,082 | COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3F)ccc2N2CCCC2)cc1 |
59,530,548 | CCN(CC)c1cc2nc(-c3ccc(OC)cc3)[nH]c2cc1NC(=O)c1ccc(Cl)cc1 |
118,425,672 | C=C1COC2(CCN(C(=C)/N=C(\C=C/C)c3ccccc3)CC2)C1 |
18,526,392 | CCCc1c(C(=O)NN)cnn1-c1ccc(Cl)cc1 |
67,990,009 | C[C@@H]1[C@H]2CC(C[C@H]1NCCNC(c1ccccc1)c1ccccc1)C2(C)C |
157,635,680 | CC(C)N1CCC[C@@H]1C(=O)N(C)CCN(C)C.CC(C)N1CCC[C@@H]1C(=O)N1CCN(C)CC1.CC(C)N1CCC[C@@H]1C(=O)NCC(C)(C)CN(C)C.CC(C)N1CCC[C@@H]1C(=O)NCCCN(C)C.CC(C)N[C@@H](CN(C)C)C(C)C.CC(C)N[C@@H](CN(C)C)C(C)C.CC(C)N[C@@H](CN(C)C1CCN(C)CC1)C(C)C.CC(C)N[C@@H](CN1CCCCC1)C(C)C |
135,157,602 | CCN1CCC(CC(C)C(CO)C2CCOC2)C1CC(C)C |
139,299,108 | CC1(I)CCC/C=N\CCCCCCC1 |
19,770,271 | CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(CN4CCN(S(C)(=O)=O)C4=O)C3)C(C)C12 |
139,683,028 | O=P12O[Sn]OP3(=O)O[Sn]OP4(=O)O[Sn]OP(=O)(O[Sn]O1)C4CC23 |
121,007,089 | C=CCCCC(CCC)C(=O)OCC |
140,990,472 | OC1C=CC(O)c2c(F)cccc21 |
90,103,803 | Cc1nn([C@@H]2CCCN(C3COC3)C2)cc1N |
58,802,808 | CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2ccc(C(C)C)cc2)[C@H](O)CNCc2cccc(OC)c2)c1 |
155,349,997 | CC(O)(Cn1cc(C#N)cn1)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C |
99,632,908 | Cc1cc(C)n2ncc(C(=O)OC[C@H]3CN=C(c4ccccc4)NO3)c2n1 |
1,506,877 | O=C(COc1cccc(Cl)c1Cl)NCc1ccc(-n2cccc2)cc1 |
154,514,861 | NC1(C(=O)O)CC1S |
53,327,904 | O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCN(c2nccc(-c3ccccc3)n2)CC1 |
139,526,373 | CC(=O)[C@H](CCCN)NC(C)C |
22,916,310 | Cc1cc(NCCCCO)ccc1N |
98,292,703 | C[C@@H](NC(=O)COC(=O)COc1ccc(C#N)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 |
170,069,994 | C=C1CC2CCC(C1)N2c1ccnc(OC2CCC2)c1 |
57,315,411 | CS1=CC=NN1[Si](C)(C)C |
140,145,493 | Cc1ccc(C(=O)N(C(=O)OC[C@@](C)(C(=O)O)C(=O)OCc2ccccc2)C2CC2)cc1[N+](=O)[O-] |
59,846,190 | COC(=O)c1c(Cc2ccc(S(=O)(=O)C(C)CO)cc2)c(=O)c2ccc(F)cc2n1-c1ccccc1 |
118,466,051 | PC(P)Nc1nc2ccccc2s1 |
69,169,468 | Cc1cc(C)c(-c2cc(C)c(OP(OC(C)(C)C)N(C(C)C)C(C)C)cc2C)c(C)c1 |
22,349,833 | CSc1nc(N)nc(C2CCCCC2)n1 |
5,931,703 | CCN(CC)c1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2C2CCCCC2)cc1 |
135,235,563 | CC(O)(C(=O)O)C(Cc1ccccc1)C(=O)O |
118,960,391 | Fc1cccc(Oc2ccc(F)c(N3CCC4(CC3)CNCCO4)c2)c1 |
132,124,290 | COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3ccccc3I)c12 |
139,658,126 | CN1CCCN(Cc2cc(-c3cc(=S)ss3)cc(CN3CCCN(C)CC3)c2O)CC1 |
154,123,951 | CC[Pb](CC)(CC)CCl |
126,113,985 | Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)C2=O)c1 |
158,255,031 | CCCCC[C@H](CC(=O)[C@H](CSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@@](CC)(OC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)CC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.CC[C@]1(O)C[C@H]2... |
156,721,332 | CCC[C@H](c1nc2ccc(F)cc2c(=O)n1CC1CC1)N1CCCN(C)CC1 |
89,097,474 | NC1=C(N)CC(F)C=C1 |
135,343,860 | COc1ccc(OCC(O[C@@H]2O[C@H](C(O)Cc3ccccc3)[C@](O)(Cc3ccccc3)[C@@](O)(Cc3ccccc3)[C@H]2N=[N+]=[N-])C(OCc2ccccc2)C(CO)OCc2ccccc2)cc1 |
70,456,066 | C[C@@]12CC[C@@](CC(=O)OCc3ccccc3)(C[C@@H]1OCc1ccccc1)O2 |
23,422,141 | O=c1cnc2[nH]c(=O)ncc2[nH]1 |
40,599,227 | COc1ccccc1CN1CCC(C(=O)NC[C@H]2CCCO2)CC1 |
146,174,539 | C1=CCCC(n2c3ccc(-c4ccc(N(c5ccc(-c6cccc(-c7ccccc7Cc7ccc(-c8ccc(-c9ccc(N(c%10ccc(-c%11ccccc%11)cc%10)c%10ccc(-c%11ccc%12c(c%11)c%11ccc%13ccccc%13c%11n%12-c%11ccccc%11)cc%10)cc9)cc8)cc7)c6)cc5)c5cccc6ccccc56)cc4)cc3c3c4ccccc4ccc32)=C1 |
141,171,594 | CC/N=N/[C@@H]1CCCC[C@@H]1/N=C1\NCN(C2CCCCCC2)c2ccc(Cl)cc21 |
51,728,905 | C[C@H](NC(=O)c1cccnc1)c1ccc(Cl)s1 |
170,441,008 | O=C(COP(O)O)C(O)C(O)(CO)CO |
68,889,977 | CC(C)CC(NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-] |
144,232,485 | CC.CC.CCC(CC)Cc1ccc([N+](=O)[O-])cc1 |
140,999,808 | O=S(=O)(CCO)CCc1ncon1 |
59,018,736 | C=CC(=O)OCCCCCCOc1ccc(/C=C/C(=O)O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)/C=C/c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1 |
146,586,593 | C=CC(=O)C(=C)CC(=O)OC |
137,645,959 | CC(C)C[C@H](N)Cc1nc(-c2ccc(Cl)cc2)no1 |
155,456,827 | COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(C(N)=O)C1OCc1ccccc1 |
18,518,515 | Cc1ccc(CC2(O)CCN(CCC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1 |
145,685,058 | CC.CCOC(=O)C(OC=O)c1cc2n(c(=O)c1CNC)CCC21OCCO1.IOSN1CCCC1 |
141,009,457 | O=Cn1ccc(-c2cccc3ccccc23)n1 |
10,111,506 | COc1cc(CN(O)C=O)cc(I)c1Oc1ccccc1 |
162,439,131 | CC1(C)C(NC(=O)c2ccc(N3CCN(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1 |
97,820,429 | Nc1nc(S[C@@H]2CCc3ccccc3C2)n[nH]1 |
12,442,748 | NC[C@H](O)[C@@H](O)[C@H](O)CO |
163,524,464 | O=C(S)Nc1cccc(O)c1 |
160,178,460 | C=CC(=O)Cl.C=CC(=O)OCCCCCCCOc1ccc(C(=O)O)cc1.O=C(O)c1ccc(OCCCCCCCO)cc1 |
51,003,787 | O=C(Nc1ccccc1N1CCCC1)C1(c2ccccc2)CC1 |
140,412,492 | CCN(CC)C(O)(NC(=O)CN)C(=O)O |
94,020,491 | COc1ccccc1CCCNC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 |
92,355,241 | O=C1CS[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)N1c1ccc(Cl)cc1 |
89,572,879 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=S)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C |
87,614,931 | COC(C)(O)C/C=C/C(C)C |
129,144,069 | CN(C)C(=O)c1ccc(-c2cnc(N3CC4CC3CN4C(=O)OC(C)(C)C)c(C#N)c2)cc1Cl |
163,974,277 | C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C1CCCCC1 |
126,075,174 | C=CCc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1 |
131,429,633 | COC(=O)c1nc(Cl)c(F)cc1Cl |
142,399,595 | CCC(NNCCCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 |
167,002,150 | CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCCCCCCCCCCCCCCCC |
167,448,668 | CCCc1nc2ccc(Br)cc2c(-c2ccccc2)c1C(=O)OCC |
6,985,641 | COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc(C)cc4)C(=O)[C@@H]13)O2 |
145,427,200 | CC(F)(F)Oc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(OC(C)(F)F)cc5)s4)c4nsnc34)s2)cc1 |
87,633,801 | CCCCCC(C)(C)c1cccc(C2=CCC(c3ccc(OCC4CO4)cc3)CC2)c1OCC1CO1 |
86,804,696 | Cc1cnc(C(C)(C)NC(=O)c2cc(N(C)C)ccn2)s1 |
125,972,709 | COC(=O)COc1ccc(/C=N\NC(=O)c2cccc(C(F)(F)F)c2)cc1I |
68,994,391 | Cc1c(N)c2cnc(NC3CCC(C(=O)N4CCC(O)CC4)CC3)nc2n(C2=CC=C2)c1=O |
169,123,236 | C[C@H]1CC[C@H](C)N(c2cc(=O)n(C)c3ccc(C#N)nc23)C1 |
118,485,270 | [H]/N=N/C(C)=N\N=C(C)C |
156,969,810 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
16,486,359 | CCOc1ccccc1NC(=O)CN1CCN(c2ccccc2F)CC1 |
66,821,078 | CC(C)(C)OC(=O)N1CCC(C(CF)n2ccc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)c2)C1 |
148,553,067 | Cc1cnc2nc(NC3CCNC3)n(Cc3ccc(F)c(Cl)c3)c2c1 |
34,286,496 | Cc1nc2cc(F)ccc2cc1C(=O)Nc1ccccc1C(=O)NC1CC1 |
167,513,697 | O=c1ccc(C#Cc2cncc(-n3cc4c(n3)C(c3ccccc3)CC4)c2)n[nH]1 |
168,203,204 | Cc1c(N2CCCCC2)nc2c([C@H](C)Nc3cccc4[nH]c(=O)oc34)cc(Cl)cn2c1=O |
47,081,904 | O=C(Nc1nc2ccccc2s1)c1cccc2c1OCCO2 |
100,572,472 | CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(C)cc1 |
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