smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)OC23CCC4C2CC1N4C3 | O=S1(=O)OC23CCC4C2CC1N4C3 | true | CC1(C)CC23CCC4C(C2)C1CC43 | O=S1(=O)OC23CCC4C2CC1N4C3 | 201.247 | 44.3588 | -0.0908 | 4 | 0 | 24 | 46.61 |
COC(COS(=O)(=O)C=C)C(C)=C | C=CS(=O)(=O)OCC(OC)C(=C)C | false | CCC(CCC(C)(C)CC)C(C)C | 206.263 | 50.6798 | 1.0674 | 4 | 0 | 27 | 52.6 | |
NC1CC(=C)C2(C1)NC(=S)N1CC21 | C=C1CC(N)CC12NC(=S)N1CC12 | false | CC1CC(C)C2(C1)CC(C)C1CC12 | C=C1CCCC12NC(=S)N1CC12 | 195.291 | 55.3081 | -0.0252 | 2 | 2 | 26 | 41.06 |
OC1C(OS1(=O)=O)C=C1CC=CO1 | O=S1(=O)OC(C=C2CC=CO2)C1O | false | CC1C(CC2CCCC2)CC1(C)C | O=S1(=O)CC(C=C2CC=CO2)O1 | 204.203 | 42.7246 | -0.1487 | 5 | 1 | 21 | 72.83 |
CC#CC1=CC(O)COS(=O)(=O)C1 | CC#CC1=CC(O)COS(=O)(=O)C1 | true | CCCC1CC(C)CCC(C)(C)C1 | O=S1(=O)CC=CCCO1 | 202.231 | 47.2786 | -0.343 | 4 | 1 | 23 | 63.6 |
CCC1NC(C)(C1O)S(=O)(=O)NN | CCC1NC(C)(S(=O)(=O)NN)C1O | false | CCC1CC(C)(C(C)(C)CC)C1C | C1CNC1 | 209.271 | 47.8694 | -1.7616 | 5 | 4 | 28 | 104.45 |
CN(N)S(=O)(=O)CC1CCC(C)=C1 | CC1=CC(CS(=O)(=O)N(C)N)CC1 | false | CC1CCC(CC(C)(C)C(C)C)C1 | C1=CCCC1 | 204.295 | 52.2182 | 0.478 | 3 | 1 | 29 | 63.4 |
ClC1=C2CNCCC3OC3C1=CN2 | Clc1c2c[nH]c1CNCCC1OC21 | false | CC1C2CCCCC3CC3C1CC2 | c1[nH]c2cc1C1OC1CCNC2 | 198.653 | 49.7404 | 1.6013 | 2 | 2 | 24 | 40.35 |
CNN1C2CCC2S(=O)(=O)CC1=N | CNN1C(=N)CS(=O)(=O)C2CCC21 | false | CCC1C(C)CC(C)(C)C2CCC12 | N=C1CS(=O)(=O)C2CCC2N1 | 203.267 | 49.2222 | -0.64053 | 4 | 2 | 26 | 73.26 |
ON=C1SC=C(N1O)C1=CCCO1 | ON=c1scc(C2=CCCO2)n1O | false | CCC1CCC(C2CCCC2)C1C | N=c1[nH]c(C2=CCCO2)cs1 | 200.219 | 45.389 | 0.838 | 6 | 2 | 21 | 66.98 |
CC1C2CC3ONC(=S)N(C)C2C13 | CC1C2CC3ONC(=S)N(C)C2C31 | false | CC1CCC2CC3C(C)C2C3C1C | S=C1NOC2CC3CC2C3N1 | 198.291 | 52.9187 | 0.7609 | 2 | 1 | 27 | 24.5 |
CC=CCC1=CSC(=C1)C(=O)NO | CC=CCc1csc(C(=O)NO)c1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 197.259 | 52.0897 | 1.9857 | 3 | 2 | 24 | 49.33 |
C=C1CC2NC(=N)CNC2S1(=O)=O | C=C1CC2NC(=N)CNC2S1(=O)=O | true | CC1CCC2C(C1)CC(C)C2(C)C | C=C1CC2NC(=N)CNC2S1(=O)=O | 201.251 | 49.1179 | -0.81663 | 4 | 3 | 24 | 82.05 |
CC=CC1CN(C(N)=S)C(=C1)C#N | CC=CC1C=C(C#N)N(C(N)=S)C1 | false | CCCC1CC(CC)C(C(C)C)C1 | C1=CNCC1 | 193.275 | 55.4914 | 1.14538 | 2 | 1 | 24 | 53.05 |
CNCCON1SC(=O)C=C1OC | CNCCOn1sc(=O)cc1OC | false | CCCCCC1CC(C)CC1CC | O=c1cc[nH]s1 | 204.251 | 50.5047 | -0.4336 | 6 | 1 | 25 | 52.49 |
CC(C)(N)C1=CN=C(OC(N)=O)S1 | CC(C)(N)c1cnc(OC(N)=O)s1 | false | CC(C)CC1CCC(C(C)(C)C)C1 | c1cscn1 | 201.251 | 49.5388 | 0.7944 | 5 | 2 | 24 | 91.23 |
CC=C(C)N(NS(=O)(=O)C#N)C=N | CC=C(C)N(C=N)NS(=O)(=O)C#N | false | CCC(C)C(CC)CC(C)(C)CC | 202.239 | 47.7222 | 0.13465 | 4 | 2 | 23 | 97.05 | |
OS(=O)(=O)C1(CC1)C1CNC2CC12 | O=S(=O)(O)C1(C2CNC3CC32)CC1 | false | CC(C)(C)C1(C2CCC3CC32)CC1 | C1CC1C1CNC2CC21 | 203.263 | 46.9013 | 0.0147 | 3 | 2 | 26 | 66.4 |
OCC#CC1=CC2=CSN=C2C1=O | O=C1C(C#CCO)=Cc2csnc21 | false | CCCCC1CC2CCCC2C1C | O=C1C=Cc2csnc21 | 191.211 | 49.2833 | 0.7185 | 4 | 1 | 18 | 50.19 |
COC1=C(C#CC2CC2)C(N)=CS1 | COc1scc(N)c1C#CC1CC1 | false | CCC1CCC(C)C1CCC1CC1 | C(#CC1CC1)c1ccsc1 | 193.271 | 54.8854 | 2.1004 | 3 | 1 | 24 | 35.25 |
C1CC2(CCC(C2)C2=NSN=C2)N1 | c1nsnc1C1CCC2(CCN2)C1 | false | C1CCC(C2CCC3(CCC3)C2)C1 | c1nsnc1C1CCC2(CCN2)C1 | 195.291 | 51.8517 | 1.5377 | 4 | 1 | 26 | 37.81 |
CC1C(=O)NC2=C1C=C1C=CSN21 | CC1C(=O)Nc2c1cc1ccsn21 | false | CC1CC2C3CCCC3CC2C1C | O=C1Cc2cc3ccsn3c2N1 | 192.243 | 52.3187 | 2.0564 | 3 | 1 | 21 | 33.51 |
CCNN1CC=CN(CC=O)C1=S | CCNN1CC=CN(CC=O)C1=S | true | CCCC1CCCC(CCC)C1C | S=C1NC=CCN1 | 199.279 | 54.8907 | 0.126 | 3 | 1 | 26 | 35.58 |
CC1(C#N)C2CC3=C(N)SN=C3N12 | CC1(C#N)C2Cc3c(nsc3N)N21 | false | CCC1(C)C2CC3C(C)CCC3C21 | c1snc2c1CC1CN21 | 192.247 | 50.5154 | 0.75228 | 5 | 1 | 21 | 65.71 |
CC(C)(C)NCS(=O)(=O)NN1CC1 | CC(C)(C)NCS(=O)(=O)NN1CC1 | true | CC(C)(C)CCC(C)(C)CC1CC1 | C1CN1 | 207.299 | 51.3842 | -0.518 | 4 | 2 | 30 | 61.21 |
CC(C)(N)C(N)C1=CCNS1(=O)=O | CC(C)(N)C(N)C1=CCNS1(=O)=O | true | CC(C1CCCC1(C)C)C(C)(C)C | O=S1(=O)C=CCN1 | 205.283 | 51.2473 | -1.1321 | 4 | 3 | 28 | 98.21 |
CC1=C(C(=C)CO)C(NC=N)=NS1 | C=C(CO)c1c(NC=N)nsc1C | false | CCCC1CCC(C)C1C(C)CC | c1cnsc1 | 197.263 | 55.3772 | 1.47599 | 4 | 3 | 24 | 69 |
OCC=CNS(=O)(=O)NNCC=O | O=CCNNS(=O)(=O)NC=CCO | false | CCCCCC(C)(C)CCCCC | 209.227 | 45.4837 | -2.3801 | 5 | 4 | 24 | 107.53 | |
COC(C)OC1=C(C)SN=C1OC | COc1nsc(C)c1OC(C)OC | false | CCC(C)CC1C(C)CCC1CC | c1cnsc1 | 203.263 | 50.502 | 1.83132 | 5 | 0 | 26 | 40.58 |
CNCCC=NOS(=O)(=O)C=NO | CNCCC=NOS(=O)(=O)C=NO | true | CCCCCCCC(C)(C)CCC | 209.227 | 47.319 | -0.6544 | 7 | 2 | 24 | 100.35 | |
NC1=C(SC(C=O)=N1)C#CC=NO | Nc1nc(C=O)sc1C#CC=NO | false | CCCCCC1CC(CC)CC1C | c1cscn1 | 195.203 | 49.0704 | 0.3493 | 6 | 2 | 18 | 88.57 |
CC1CCOS(=O)(=O)NOC1(C)C | CC1CCOS(=O)(=O)NOC1(C)C | true | CC1CCCC(C)(C)CCC1(C)C | O=S1(=O)NOCCCCO1 | 209.267 | 46.9525 | 0.5874 | 4 | 1 | 28 | 64.63 |
CCNC(CC)(CNC)S(N)(=O)=O | CCNC(CC)(CNC)S(N)(=O)=O | true | CCCC(CC)(CCC)C(C)(C)C | 209.315 | 53.7326 | -0.7899 | 4 | 3 | 32 | 84.22 | |
O=CN1NC(=S)N2CCNCC2=C1 | O=CN1C=C2CNCCN2C(=S)N1 | false | CCC1CC(C)C2CCCCC2C1 | S=C1NNC=C2CNCCN12 | 198.251 | 51.2954 | -1.0055 | 3 | 2 | 23 | 47.61 |
CC12CC3(CC=C1O3)S(=O)(=O)N2N | CC12CC3(CC=C1O3)S(=O)(=O)N2N | true | CC1C2(C)CC3(CCC2C3)C1(C)C | O=S1(=O)NC2CC13CC=C2O3 | 202.235 | 44.4842 | -0.3316 | 4 | 1 | 23 | 72.63 |
CS(=O)(=O)C(=O)C1CC1C(=C)C#C | C#CC(=C)C1CC1C(=O)S(C)(=O)=O | false | CCC(C)C1CC1C(C)C(C)(C)C | C1CC1 | 198.243 | 49.4208 | 0.3831 | 3 | 0 | 23 | 51.21 |
O=C1CNC(CCC#N)S(=O)(=O)C1 | N#CCCC1NCC(=O)CS1(=O)=O | false | CCCCC1CCC(C)CC1(C)C | O=C1CNCS(=O)(=O)C1 | 202.235 | 45.4315 | -0.79662 | 5 | 1 | 23 | 87.03 |
CCNCC=NN(C=N)S(C)(=O)=O | CCNCC=NN(C=N)S(C)(=O)=O | true | CCCCCCC(CC)C(C)(C)C | 206.271 | 52.5022 | -0.54963 | 5 | 2 | 27 | 85.62 | |
CONC(=O)CC1CC2=CSN=C12 | CONC(=O)CC1Cc2csnc21 | false | CCCC(C)CC1CC2CCCC21 | c1snc2c1CC2 | 198.247 | 48.3277 | 0.8505 | 4 | 1 | 23 | 51.22 |
CC1=CC2=C(C=CC(N)=C2Cl)N1N | Cc1cc2c(Cl)c(N)ccc2n1N | false | CC1CC2C(C)C(C)CCC2C1C | c1ccc2[nH]ccc2c1 | 195.653 | 56.2478 | 1.89912 | 3 | 2 | 23 | 56.97 |
CC1CC1OCC1=CSN(N)C1=O | CC1CC1OCc1csn(N)c1=O | false | CC1CC1CCC1CCC(C)C1C | O=c1[nH]scc1COC1CC1 | 200.263 | 51.0874 | 0.5486 | 5 | 1 | 25 | 57.25 |
CC12COC(C1)C1=C(C=CS1)C2O | CC12COC(C1)c1sccc1C2O | false | CC1C2CCCC2C2CCC1(C)C2 | c1cc2c(s1)C1CC(CO1)C2 | 196.271 | 50.6958 | 2.2628 | 3 | 1 | 25 | 29.46 |
OCCOC1=NSC(=C1)C(=C)C=O | C=C(C=O)c1cc(OCCO)ns1 | false | CCCCC1CCC(C(C)CC)C1 | c1cnsc1 | 199.231 | 49.7928 | 0.7263 | 5 | 1 | 22 | 59.42 |
CC(OC1=CC=CS1)C(=NO)C#C | C#CC(=NO)C(C)Oc1cccs1 | false | CCC(CC)C(C)CC1CCCC1 | c1ccsc1 | 195.243 | 52.4635 | 1.9788 | 4 | 1 | 22 | 41.82 |
CC1C2(CN)COS(=O)(=O)C1(C)N2 | CC1C2(CN)COS(=O)(=O)C1(C)N2 | true | CCC12CCC(C)(C)C(C)(C1)C2C | O=S1(=O)OCC2CC1N2 | 206.267 | 47.3619 | -1.0006 | 5 | 2 | 27 | 81.42 |
OC1=CNC(=C1Cl)C1(CCO1)C#C | C#CC1(c2[nH]cc(O)c2Cl)CCO1 | false | CCC1(C2CCC(C)C2C)CCC1 | c1c[nH]c(C2CCO2)c1 | 197.621 | 48.5475 | 1.6225 | 2 | 2 | 21 | 45.25 |
O=S1(=O)C=COC=NN=CC2CC12 | O=S1(=O)C=COC=NN=CC2CC21 | false | CC1(C)CCCCCCCC2CC21 | O=S1(=O)C=COC=NN=CC2CC21 | 200.219 | 48.0238 | 0.3052 | 5 | 0 | 21 | 68.09 |
CC(O)CN1C(CC=C)CS1(=O)=O | C=CCC1CS(=O)(=O)N1CC(C)O | false | CCCC1CC(C)(C)C1CC(C)C | O=S1(=O)CCN1 | 205.279 | 50.7756 | -0.0427 | 3 | 1 | 28 | 57.61 |
OC(=O)C(OC1=CN=NS1)=CC=C | C=CC=C(Oc1cnns1)C(=O)O | false | CCCC(CC1CCCC1)C(C)C | c1csnn1 | 198.203 | 46.4528 | 1.0714 | 5 | 1 | 19 | 72.31 |
CC1=CC(O)=CC2=C1SN(O)C2=N | Cc1cc(O)cc2c(=N)n(O)sc12 | false | CC1CC(C)C2CC(C)C(C)C2C1 | N=c1[nH]sc2ccccc12 | 196.231 | 49.256 | 1.43359 | 5 | 3 | 21 | 69.24 |
C1CC2C1OC1=C2C2=C(S1)N=CO2 | c1nc2sc3c(c2o1)C1CCC1O3 | false | C1CC2CC3CC4CCC4C3C2C1 | c1nc2sc3c(c2o1)C1CCC1O3 | 193.227 | 48.277 | 2.5277 | 4 | 0 | 20 | 35.26 |
O=S1(=O)C=C2NN=CCNCC1=C2 | O=S1(=O)C=C2C=C1CNCC=NN2 | false | CC1(C)CC2CCCCCCC1C2 | O=S1(=O)C=C2C=C1CNCC=NN2 | 199.235 | 49.5832 | -0.6813 | 5 | 2 | 22 | 70.56 |
O=S1(=O)CCCCN2C=CC=C2N1 | O=S1(=O)CCCCn2cccc2N1 | false | CC1(C)CCCCC2CCCC2C1 | O=S1(=O)CCCCn2cccc2N1 | 200.263 | 51.0755 | 1.0236 | 3 | 1 | 25 | 51.1 |
C=C1CC(=O)C=CNC2=CC=C1S2 | C=C1CC(=O)C=CNc2ccc1s2 | false | CC1CCCC2CCC(C2)C(C)C1 | C=C1CC(=O)C=CNc2ccc1s2 | 191.255 | 55.7397 | 2.6597 | 3 | 1 | 22 | 29.1 |
CCCC(=O)C1=NSC2=C1OCC2 | CCCC(=O)c1nsc2c1OCC2 | false | CCCC(C)C1CCC2CCCC21 | c1nsc2c1OCC2 | 197.259 | 50.5515 | 2.0608 | 4 | 0 | 24 | 39.19 |
CCC1=CC2CC1N(C=C)S2(=O)=O | C=CN1C2CC(C=C2CC)S1(=O)=O | false | CCC1CC2CC1C(CC)C2(C)C | O=S1(=O)NC2C=CC1C2 | 199.275 | 51.5228 | 1.2526 | 2 | 0 | 26 | 37.38 |
CC12CCS(=O)(=O)C1=CNS2(=O)=O | CC12CCS(=O)(=O)C1=CNS2(=O)=O | true | CC1(C)CCC2(C)C1CCC2(C)C | O=S1(=O)CCC2C1=CNS2(=O)=O | 223.275 | 46.9473 | -0.662 | 4 | 1 | 22 | 80.31 |
ON=C1OC2=CC(=CS2)C#CC=C1 | ON=C1C=CC#Cc2csc(c2)O1 | false | CCC1CCCCC2CCC(C1)C2 | N=C1C=CC#Cc2csc(c2)O1 | 191.211 | 50.1865 | 1.8359 | 4 | 1 | 18 | 41.82 |
O=S1(=O)CC=C(O1)C=CC#CC#C | C#CC#CC=CC1=CCS(=O)(=O)O1 | false | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 194.211 | 48.7038 | 0.4231 | 3 | 0 | 19 | 43.37 |
NC1COCC=C1C1=CSC=C1Cl | NC1COCC=C1c1cscc1Cl | false | CC1CCCCC1C1CCCC1C | C1=C(c2ccsc2)CCOC1 | 215.705 | 56.1004 | 2.1424 | 3 | 1 | 23 | 35.25 |
CN1CC#CC=CN2SC(=O)C1=C2 | CN1CC#CC=Cn2cc1c(=O)s2 | false | CC1CCCCCC2CC(C)C1C2 | O=c1sn2cc1NCC#CC=C2 | 192.243 | 54.955 | 0.8337 | 4 | 0 | 21 | 25.24 |
CC(C)C=CC(C1CO1)S(N)(=O)=O | CC(C)C=CC(C1CO1)S(N)(=O)=O | true | CC(C)CCC(C1CC1)C(C)(C)C | C1CO1 | 205.279 | 50.6132 | 0.2545 | 3 | 1 | 28 | 72.69 |
CN1C=C(C=C1N)C1=CSNC1=O | Cn1cc(-c2cs[nH]c2=O)cc1N | false | CC1CC(C2CCCC2C)CC1C | O=c1[nH]scc1-c1cc[nH]c1 | 195.247 | 53.7591 | 1.0241 | 4 | 2 | 22 | 63.81 |
NCC1=C(CS(N)(=O)=O)SC=C1N | NCc1c(N)csc1CS(N)(=O)=O | false | CCC1C(C)CCC1CC(C)(C)C | c1ccsc1 | 221.307 | 53.434 | -0.4225 | 5 | 3 | 24 | 112.2 |
CC(OS(C)(=O)=O)C(C=C)=CC#N | C=CC(=CC#N)C(C)OS(C)(=O)=O | false | CCCC(CC)C(C)CC(C)(C)C | 201.247 | 49.2838 | 0.98708 | 4 | 0 | 24 | 67.16 | |
CS(=O)(=O)OC(C=CCC=C)=NN | C=CCC=CC(=NN)OS(C)(=O)=O | false | CCCCCC(CC)CC(C)(C)C | 204.251 | 51.5052 | 0.3671 | 5 | 1 | 25 | 81.75 | |
CCCCN1SC(=O)N=C1CC#N | CCCCn1sc(=O)nc1CC#N | false | CCCCC1CC(C)CC1CCC | O=c1nc[nH]s1 | 197.263 | 50.599 | 1.17098 | 5 | 0 | 24 | 58.68 |
CC1C2OC2C2NC(=S)N(O)CC12 | CC1C2CN(O)C(=S)NC2C2OC12 | false | CC1CC2C(C)C3CC3C2CC1C | S=C1NCC2CC3OC3C2N1 | 200.263 | 49.3292 | -0.0324 | 3 | 2 | 25 | 48.03 |
OC1C2OCS(=O)(=O)C3(CC3)C12O | O=S1(=O)COC2C(O)C2(O)C12CC2 | false | CC1C2CCC(C)(C)C3(CC3)C12C | O=S1(=O)COC2CC2C12CC2 | 206.219 | 41.5814 | -1.6043 | 5 | 2 | 23 | 83.83 |
CCCN=CN1OCC=CNC1=S | CCCN=CN1OCC=CNC1=S | true | CCCCCC1CCCCCC1C | S=C1NC=CCON1 | 199.279 | 56.3147 | 1.0601 | 3 | 1 | 26 | 36.86 |
CC1=CC(=O)N(O1)C=NS(N)(=O)=O | Cc1cc(=O)n(C=NS(N)(=O)=O)o1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | O=c1cco[nH]1 | 205.195 | 44.7022 | -1.17038 | 5 | 1 | 20 | 107.66 |
C=CC1=CC2=CSC(C=O)=C2CO1 | C=CC1=Cc2csc(C=O)c2CO1 | false | CCC1CCC2C(CC)CCC2C1 | C1=Cc2cscc2CO1 | 192.239 | 52.6695 | 2.6177 | 3 | 0 | 21 | 26.3 |
CC1=CC=COC2=C(O1)C(Cl)=CN2 | Cc1cccoc2[nH]cc(Cl)c2o1 | false | CC1CCCCC2CCC(C)C2C1 | c1ccoc2[nH]ccc2oc1 | 197.621 | 50.2057 | 3.44012 | 2 | 1 | 21 | 42.07 |
CCC(CCC1=CNC=C1Cl)OC | CCC(CCc1c[nH]cc1Cl)OC | false | CCC(CC)CCC1CCCC1C | c1cc[nH]c1 | 201.697 | 55.2117 | 3.0257 | 1 | 1 | 29 | 25.02 |
CC1NS(=O)(=O)C(=C1)N1CCN=C1 | CC1C=C(N2C=NCC2)S(=O)(=O)N1 | false | CC1CC(C2CCCC2)C(C)(C)C1 | O=S1(=O)NCC=C1N1C=NCC1 | 201.251 | 49.6655 | -0.5068 | 4 | 1 | 24 | 61.77 |
O=S1(=O)NC2CNC3C4CC4CC123 | O=S1(=O)NC2CNC3C4CC4CC231 | false | CC1(C)CC2CCC3C4CC4CC231 | O=S1(=O)NC2CNC3C4CC4CC231 | 200.263 | 46.5792 | -0.9616 | 3 | 2 | 25 | 58.2 |
COC1CC(C)NC(=S)N(C1)OC | COC1CC(C)NC(=S)N(OC)C1 | false | CCC1CC(C)CC(C)C(CC)C1 | S=C1NCCCCN1 | 204.295 | 54.3247 | 0.5315 | 3 | 1 | 29 | 33.73 |
CC1=CC(Cl)=C2C(CN)CC=NN12 | Cc1cc(Cl)c2n1N=CCC2CN | false | CCC1CCCC2C(C)CC(C)C12 | C1=Nn2cccc2CC1 | 197.669 | 54.4814 | 1.72982 | 3 | 1 | 25 | 43.31 |
CC1(OCS(=O)(=O)OC1C#N)C=C | C=CC1(C)OCS(=O)(=O)OC1C#N | false | CCC1CC(C)(C)CCC1(C)CC | O=S1(=O)COCCO1 | 203.219 | 43.9598 | 0.15738 | 5 | 0 | 22 | 76.39 |
COS(=O)(=O)C(O)C#CC(N)C#C | C#CC(N)C#CC(O)S(=O)(=O)OC | false | CCC(C)CCC(C)C(C)(C)CC | 203.219 | 46.52 | -1.7551 | 5 | 2 | 22 | 89.62 | |
CC1=CSC(=N1)C1=NNC(C)=NO1 | CC1=NOC(c2nc(C)cs2)=NN1 | false | CC1CCC(C2CCC(C)C2)CC1 | C1=NOC(c2nccs2)=NN1 | 196.235 | 50.7177 | 1.06632 | 6 | 1 | 21 | 58.87 |
CNC1=NNC(C(=C)C=NO)=C1Cl | C=C(C=NO)c1[nH]nc(NC)c1Cl | false | CCCC(C)C1CCC(CC)C1C | c1cn[nH]c1 | 200.629 | 52.4569 | 1.578 | 4 | 3 | 22 | 73.3 |
CC1=CC(=C)N(N=C1)C(=S)NN=C | C=NNC(=S)N1N=CC(C)=CC1=C | false | CCCC(C)C1CCC(C)CC1C | C=C1C=CC=NN1 | 194.263 | 58.5107 | 1.2379 | 3 | 1 | 23 | 39.99 |
CC12CN1C(=S)N1CC1C(=C)C2O | C=C1C2CN2C(=S)N2CC2(C)C1O | false | CC1C2CC2C(C)C2CC2(C)C1C | C=C1CC2CN2C(=S)N2CC12 | 196.275 | 53.3498 | -0.0395 | 2 | 1 | 25 | 26.25 |
CC1=C(OC=CNC=O)N=C(N)S1 | Cc1sc(N)nc1OC=CNC=O | false | CCCCCCC1CC(C)CC1C | c1cscn1 | 199.235 | 50.2311 | 0.62972 | 5 | 2 | 22 | 77.24 |
O=S1(=O)NCC11OCON=C1C#C | C#CC1=NOCOC12CNS2(=O)=O | false | CCC1CCCCC12CCC2(C)C | O=S1(=O)NCC12C=NOCO2 | 202.191 | 42.9585 | -1.3908 | 5 | 1 | 19 | 76.99 |
CC1(CC=CC=C1)C1COS1(=O)=O | CC1(C2COS2(=O)=O)C=CC=CC1 | false | CC1(C)CCC1C1(C)CCCCC1 | O=S1(=O)OCC1C1C=CC=CC1 | 200.259 | 49.6638 | 1.2374 | 3 | 0 | 25 | 43.37 |
C=C1COS(=O)(=O)N=C2C=CON12 | C=C1COS(=O)(=O)N=C2C=CON12 | true | CC1CCC(C)(C)CC2CCCC12 | C=C1COS(=O)(=O)N=C2C=CON12 | 202.191 | 43.5108 | -0.0655 | 5 | 0 | 19 | 68.2 |
COC1CN(C(C=O)=C1)S(N)(=O)=O | COC1C=C(C=O)N(S(N)(=O)=O)C1 | false | CCC1CC(CC)C(C(C)(C)C)C1 | C1=CNCC1 | 206.223 | 44.7572 | -1.3967 | 4 | 1 | 23 | 89.7 |
CC(=CCC=C)N1SN=CC1=NN | C=CCC=C(C)n1sncc1=NN | false | CCCCC(C)C1CCCC1CC | N=c1cns[nH]1 | 196.279 | 54.6154 | 1.1559 | 5 | 1 | 25 | 56.2 |
CC(CC(N)=N)C1OS(=O)(=O)C1C | CC(CC(=N)N)C1OS(=O)(=O)C1C | false | CC(C)CC(C)C1CC(C)(C)C1C | O=S1(=O)CCO1 | 206.267 | 48.9499 | 0.06567 | 4 | 2 | 27 | 93.24 |
CNCC1=CN(C)C(=S)NC1CO | CNCC1=CN(C)C(=S)NC1CO | true | CCCC1CC(C)C(C)CC1CC | S=C1NC=CCN1 | 201.295 | 56.3802 | -0.7295 | 3 | 3 | 28 | 47.53 |
CCC1C2(C)OC(C3OC23)S1(=O)=O | CCC1C2(C)OC(C3OC32)S1(=O)=O | false | CCC1C(C)(C)C2CC1(C)C1CC21 | O=S1(=O)CC2OC1C1OC21 | 204.247 | 44.9378 | 0.0758 | 4 | 0 | 25 | 55.9 |
NS(=O)(=O)CC12CC(C1)OC1CC21 | NS(=O)(=O)CC12CC(C1)OC1CC12 | false | CC(C)(C)CC12CC(CC3CC31)C2 | C1C2CC1C1CC1O2 | 203.263 | 46.4092 | -0.1576 | 3 | 1 | 26 | 69.39 |
CN1CC2C3C2S(=O)(=O)CC=CC13 | CN1CC2C3C1C=CCS(=O)(=O)C23 | false | CC1CC2C3C1CCCC(C)(C)C23 | O=S1(=O)CC=CC2NCC3C2C31 | 199.275 | 50.1128 | -0.1004 | 3 | 0 | 26 | 37.38 |
CNC(=N)CNC1=NC(C)=C(O)S1 | CNC(=N)CNc1nc(C)c(O)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1cscn1 | 200.267 | 53.7919 | 0.76569 | 5 | 4 | 25 | 81.03 |
CC1CCN(O1)C(=S)N1C=CC=C1 | CC1CCN(C(=S)n2cccc2)O1 | false | CC1CCC(C(C)C2CCCC2)C1 | S=C(N1CCCO1)n1cccc1 | 196.275 | 54.298 | 1.6469 | 3 | 0 | 25 | 17.4 |
CC1OCCCOCC2=NSN=C12 | CC1OCCCOCc2nsnc21 | false | CC1CCCCCCC2CCCC12 | C1COCc2nsnc2COC1 | 200.263 | 48.549 | 1.536 | 5 | 0 | 25 | 44.24 |
O=C1CS(=O)(=O)OCC2C(C#N)C12 | N#CC1C2COS(=O)(=O)CC(=O)C12 | false | CCC1C2CCC(C)(C)CC(C)C12 | O=C1CS(=O)(=O)OCC2CC12 | 201.203 | 40.8288 | -0.69872 | 5 | 0 | 20 | 84.23 |
CN=C(NN)C1COS(=O)(=O)C1O | CN=C(NN)C1COS(=O)(=O)C1O | true | CCC(CC)C1CCC(C)(C)C1C | O=S1(=O)CCCO1 | 209.227 | 45.0507 | -2.2274 | 6 | 3 | 24 | 114.01 |
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