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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(CCS(N)(=O)=O)N=CN=C1N | CC1(CCS(N)(=O)=O)N=CN=C1N | true | CC1CCCC1(C)CCC(C)(C)C | C1=NC=NC1 | 204.255 | 51.1106 | -1.1772 | 5 | 2 | 25 | 110.9 |
OC1=C2N(C1)C=C(CC#C)S2(=O)=O | C#CCC1=CN2CC(O)=C2S1(=O)=O | false | CCCC1CC2CC(C)C2C1(C)C | O=S1(=O)C=CN2CC=C21 | 197.215 | 46.8136 | 0.3222 | 4 | 1 | 20 | 57.61 |
COC1=CSN=C1N(C=N)C(C)=O | COc1csnc1N(C=N)C(C)=O | false | CCC1CCCC1C(CC)C(C)C | c1cnsc1 | 199.235 | 50.6097 | 1.11167 | 5 | 1 | 22 | 66.28 |
COC1=NN=C(CNC=N)C=C1Cl | COc1nnc(CNC=N)cc1Cl | false | CCCCC1CCC(CC)C(C)C1 | c1ccnnc1 | 200.629 | 49.2174 | 0.83527 | 4 | 2 | 22 | 70.89 |
CC(CN=C(C)N(O)C(N)=S)C=O | CC(=NCC(C)C=O)N(O)C(N)=S | false | CCC(C)CCC(C)C(C)C(C)C | 203.267 | 53.6149 | 0.1746 | 4 | 2 | 26 | 78.92 | |
C=CC1=NC(=NC=O)C(=O)S1(=O)=O | C=CC1=NC(=NC=O)C(=O)S1(=O)=O | true | CCCC1CC(CC)C(C)(C)C1C | N=C1N=CS(=O)(=O)C1=O | 200.175 | 45.0578 | -0.9192 | 4 | 0 | 17 | 93 |
CC(C)NC(=S)N(CC#C)NC=N | C#CCN(NC=N)C(=S)NC(C)C | false | CCCC(CCC)C(C)CC(C)C | 198.295 | 58.3281 | 0.31617 | 2 | 3 | 27 | 51.15 | |
OC1=C(N=C(S1)C=O)C1(O)CCC1 | O=Cc1nc(C2(O)CCC2)c(O)s1 | false | CCC1CC(C)C(C2(C)CCC2)C1 | c1nc(C2CCC2)cs1 | 199.231 | 46.9141 | 1.0327 | 5 | 2 | 22 | 70.42 |
CCN1C2C(C)OCC12S(C)(=O)=O | CCN1C2C(C)OCC21S(C)(=O)=O | false | CCC1C2C(C)CCC12C(C)(C)C | C1OCC2NC12 | 205.279 | 49.1568 | -0.1499 | 4 | 0 | 28 | 46.38 |
CCON=CC1=NCS(=O)(=O)ON1 | CCON=CC1=NCS(=O)(=O)ON1 | true | CCCCCC1CCC(C)(C)CC1 | O=S1(=O)CN=CNO1 | 207.211 | 45.5605 | -0.7707 | 7 | 1 | 22 | 89.35 |
NCC1(N)CC1C(O)C1=CN=NS1 | NCC1(N)CC1C(O)c1cnns1 | false | CCC1(C)CC1C(C)C1CCCC1 | c1nnsc1CC1CC1 | 200.267 | 48.9486 | -0.7524 | 6 | 3 | 25 | 98.05 |
CN1C(=S)NC(C#CC#C)C1=NO | C#CC#CC1NC(=S)N(C)C1=NO | false | CCCCC1CC(C)C(C)C1CC | N=C1CNC(=S)N1 | 193.231 | 53.1152 | -0.4008 | 3 | 2 | 20 | 47.86 |
CC1=COC=CN=CNCS1(=O)=O | CC1=COC=CN=CNCS1(=O)=O | true | CC1CCCCCCCCC1(C)C | O=S1(=O)C=COC=CN=CNC1 | 202.235 | 49.3965 | 0.3393 | 5 | 1 | 23 | 67.76 |
CON1C(C)=CC(=O)C(=C)S1(=O)=O | C=C1C(=O)C=C(C)N(OC)S1(=O)=O | false | CCC1C(C)CC(C)C(C)C1(C)C | C=C1C(=O)C=CNS1(=O)=O | 203.219 | 45.6718 | 0.1798 | 4 | 0 | 22 | 63.68 |
OCS(=O)(=O)C1=CC(C=NO)C=C1 | O=S(=O)(CO)C1=CC(C=NO)C=C1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1=CCC=C1 | 203.219 | 46.9971 | -0.1191 | 5 | 2 | 22 | 86.96 |
CC=CC1=CS(=O)(=O)N(O)C1CO | CC=CC1=CS(=O)(=O)N(O)C1CO | true | CCCC1CC(C)(C)C(C)C1CC | O=S1(=O)C=CCN1 | 205.235 | 46.3161 | -0.1581 | 4 | 2 | 24 | 77.84 |
CC=C(OS(C)(=O)=O)C(N)CCO | CC=C(OS(C)(=O)=O)C(N)CCO | true | CCCC(C)C(CC)CC(C)(C)C | 209.267 | 49.364 | -0.4239 | 5 | 2 | 28 | 89.62 | |
COC1=CSC(=C1)C(C)CC#CC | CC#CCC(C)c1cc(OC)cs1 | false | CCCCC(C)C1CCC(CC)C1 | c1ccsc1 | 194.299 | 57.353 | 3.2736 | 2 | 0 | 27 | 9.23 |
CC1C2CC3N1C(C2)(C#C)S3(=O)=O | C#CC12CC3CC(N1C3C)S2(=O)=O | false | CCC12CC3CC(C1C3C)C2(C)C | O=S1(=O)C2CC3CC1N2C3 | 197.259 | 48.2968 | 0.1845 | 3 | 0 | 24 | 37.38 |
CN1NC(=S)NCCC2=C1N=CO2 | CN1NC(=S)NCCc2ocnc21 | false | CC1CCCC2CCCC2C(C)C1 | S=C1NCCc2ocnc2NN1 | 198.251 | 52.3464 | 0.046 | 4 | 2 | 23 | 53.33 |
CC(=O)NC1=CN(C=O)C(N)=C1Cl | CC(=O)Nc1cn(C=O)c(N)c1Cl | false | CCC1CC(CC(C)C)C(C)C1C | c1cc[nH]c1 | 201.613 | 50.3066 | 0.7204 | 4 | 2 | 21 | 77.12 |
CC(=NO)C1=NNC2=CSC(N)=C12 | CC(=NO)c1n[nH]c2csc(N)c12 | false | CCC(C)C1CCC2CCC(C)C21 | c1n[nH]c2cscc12 | 196.235 | 52.3806 | 1.4048 | 5 | 3 | 21 | 87.29 |
S=C1NCC2(CCN3CC(C3)C2)N1 | S=C1NCC2(CCN3CC(C3)C2)N1 | true | CC1CCC2(CCC3CC(C3)C2)C1 | S=C1NCC2(CCN3CC(C3)C2)N1 | 197.307 | 55.6314 | -0.0715 | 2 | 2 | 28 | 27.3 |
OC1(CNC1)C#CC#CS(O)(=O)=O | O=S(=O)(O)C#CC#CC1(O)CNC1 | false | CC(C)(C)CCCCC1(C)CCC1 | C1CNC1 | 201.203 | 44.9201 | -1.8272 | 4 | 3 | 20 | 86.63 |
C=C1CS(=O)(=O)C2C=CC(C#N)=C12 | C=C1CS(=O)(=O)C2C=CC(C#N)=C12 | true | CCC1CCC2C1C(C)CC2(C)C | C=C1CS(=O)(=O)C2C=CC=C12 | 193.227 | 48.4938 | 0.72958 | 3 | 0 | 20 | 57.93 |
CC=CC(=C)C1CC1C1=CC=NS1 | C=C(C=CC)C1CC1c1ccns1 | false | CCCC(C)C1CC1C1CCCC1 | c1cc(C2CC2)sn1 | 191.299 | 56.916 | 3.3789 | 2 | 0 | 26 | 12.89 |
CCC12CC1(CCN2)S(=O)(=O)OC | CCC12CC1(S(=O)(=O)OC)CCN2 | false | CCC(C)(C)C12CCCC1(CC)C2 | C1CC2CC2N1 | 205.279 | 48.9185 | 0.2472 | 4 | 1 | 28 | 55.4 |
CC1C=C(C(O)C1C)C1=NSC=C1 | CC1C=C(c2ccsn2)C(O)C1C | false | CC1CC(C2CCCC2)C(C)C1C | C1=C(c2ccsn2)CCC1 | 195.287 | 54.4258 | 2.1732 | 3 | 1 | 26 | 33.12 |
O=C1CS(=O)(=O)OCC2=C1NC=N2 | O=C1CS(=O)(=O)OCc2nc[nH]c21 | false | CC1CC(C)(C)CCC2CCCC12 | O=C1CS(=O)(=O)OCc2nc[nH]c21 | 202.191 | 41.494 | -0.5476 | 5 | 1 | 19 | 89.12 |
N=CNOC1CNC(=S)NC11CC1 | N=CNOC1CNC(=S)NC12CC2 | false | CCCCC1CCC(C)CC12CC2 | S=C1NCCC2(CC2)N1 | 200.267 | 52.4938 | -0.50643 | 3 | 4 | 25 | 69.17 |
CC1=C(CNCC(=O)C1)S(O)(=O)=O | CC1=C(S(=O)(=O)O)CNCC(=O)C1 | false | CC1CCCC(C(C)(C)C)C(C)C1 | O=C1CC=CCNC1 | 205.235 | 46.7423 | -0.2894 | 4 | 2 | 24 | 83.47 |
CC1N(O)C=NC1(C)C1=CN=NS1 | CC1N(O)C=NC1(C)c1cnns1 | false | CC1CCC(C)(C2CCCC2)C1C | C1=NC(c2cnns2)CN1 | 198.251 | 48.8405 | 0.8749 | 6 | 1 | 23 | 61.61 |
CC1C=CCNC(=S)N(N=C)C1C | C=NN1C(=S)NCC=CC(C)C1C | false | CCC1C(C)CCCCC(C)C1C | S=C1NCC=CCCN1 | 197.307 | 59.7547 | 1.3729 | 2 | 1 | 28 | 27.63 |
CC1CC1CNCC1=NSC(C)=N1 | Cc1nc(CNCC2CC2C)ns1 | false | CC1CCC(CCCC2CC2C)C1 | c1nc(CNCC2CC2)ns1 | 197.307 | 53.6237 | 1.59212 | 4 | 1 | 28 | 37.81 |
CC1=NCC(=NO)N2C=CSC2=N1 | CC1=NCC(=NO)N2C=CSC2=N1 | true | CCC1CCC(C)CC2CCCC12 | N=C1CN=CN=C2SC=CN12 | 196.235 | 53.2025 | 1.0821 | 5 | 1 | 21 | 60.55 |
CCC1=C(C=NC=C(Cl)C1=O)C#C | C#Cc1cncc(Cl)c(=O)c1CC | false | CCC1CCCC(C)C(C)C1CC | O=c1cccncc1 | 193.633 | 52.83 | 1.6389 | 2 | 0 | 21 | 29.96 |
CC1C2NC2(C#N)S(=O)(=O)C1C=C | C=CC1C(C)C2NC2(C#N)S1(=O)=O | false | CCC1C(C)C2CC2(CC)C1(C)C | O=S1(=O)CCC2NC21 | 198.247 | 47.3365 | -0.20282 | 4 | 1 | 23 | 79.87 |
CNC12CCS(=O)(=O)C1NC2(C)C | CNC12CCS(=O)(=O)C1NC2(C)C | true | CCC12CCC(C)(C)C1CC2(C)C | O=S1(=O)CCC2CNC21 | 204.295 | 51.1972 | -0.529 | 4 | 2 | 29 | 58.2 |
OC1=CSC(O1)=NNC(C=O)C#C | C#CC(C=O)NN=c1oc(O)cs1 | false | CCC(CC)CCC1CCC(C)C1 | N=c1occs1 | 198.203 | 45.6335 | -0.3473 | 6 | 2 | 19 | 74.83 |
NC1=NOC2=C1C=C(N)C(Cl)=C2O | Nc1cc2c(N)noc2c(O)c1Cl | false | CC1CC2C(C)CCC2C(C)C1C | c1ccc2oncc2c1 | 199.597 | 49.5086 | 1.3512 | 5 | 3 | 19 | 98.3 |
CN=C(C)N(N=C(C)C)S(N)(=O)=O | CN=C(C)N(N=C(C)C)S(N)(=O)=O | true | CCC(C)C(CC(C)C)C(C)(C)C | 206.271 | 52.7622 | -0.0641 | 4 | 1 | 27 | 88.12 | |
CC(CC#CS(O)(=O)=O)S(C)(=O)=O | CC(CC#CS(=O)(=O)O)S(C)(=O)=O | false | CC(CCCC(C)(C)C)C(C)(C)C | 226.275 | 48.2474 | -0.3417 | 4 | 1 | 23 | 88.51 | |
CC1=CC2N(C=N)C(CC1)S2(=O)=O | CC1=CC2N(C=N)C(CC1)S2(=O)=O | true | CCC1C2CCC(C)CC1C2(C)C | O=S1(=O)C2C=CCCC1N2 | 200.263 | 50.1095 | 0.71617 | 3 | 1 | 25 | 61.23 |
CCC(=C(N)N)S(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)C(CC)=C(N)N | false | CCC(C(C)C)C(C)(C)CC(C)C | 205.283 | 52.5613 | -0.0641 | 4 | 3 | 28 | 98.21 | |
ON=C1COC2=CSC=C2C(O)C1 | ON=C1COc2cscc2C(O)C1 | false | CCC1CCC2CCCC2C(C)C1 | N=C1CCc2cscc2OC1 | 199.231 | 48.6123 | 1.3942 | 5 | 2 | 22 | 62.05 |
CN1CC(N)C1(C1CN1)S(O)(=O)=O | CN1CC(N)C1(C1CN1)S(=O)(=O)O | false | CC1CC(C)C1(C1CC1)C(C)(C)C | C1CC(C2CN2)N1 | 207.255 | 46.6757 | -2.185 | 5 | 3 | 26 | 105.57 |
CN1C=CSC1=NCC(CO)C=O | Cn1ccsc1=NCC(C=O)CO | false | CCC(CC)CCC1CCCC1C | N=c1[nH]ccs1 | 200.263 | 50.3598 | -0.2053 | 5 | 1 | 25 | 54.59 |
CN=C1CC(ON1)C1=COC=C1Cl | CN=C1CC(c2cocc2Cl)ON1 | false | CCC1CCC(C2CCCC2C)C1 | N=C1CC(c2ccoc2)ON1 | 200.625 | 48.6557 | 1.9273 | 3 | 1 | 22 | 46.76 |
CC=CC(CC1=CSC=C1N)C#C | C#CC(C=CC)Cc1cscc1N | false | CCCC(CC)CC1CCCC1C | c1ccsc1 | 191.299 | 59.5724 | 2.6983 | 2 | 1 | 26 | 26.02 |
CC1=C(C#N)C(OC=CC=O)=NS1 | Cc1snc(OC=CC=O)c1C#N | false | CCCCCC1CCC(C)C1CC | c1cnsc1 | 194.215 | 47.398 | 1.4146 | 5 | 0 | 19 | 62.98 |
CC(C)C1=C(CC=C)SC(=O)N1O | C=CCc1sc(=O)n(O)c1C(C)C | false | CCCC1CC(C)C(C)C1C(C)C | O=c1[nH]ccs1 | 199.275 | 53.7535 | 1.999 | 4 | 1 | 26 | 42.23 |
CCC12NC1CC(C)(C)OS2(=O)=O | CCC12NC1CC(C)(C)OS2(=O)=O | true | CCC12CC1CC(C)(C)CC2(C)C | O=S1(=O)OCCC2NC21 | 205.279 | 48.6465 | 0.5932 | 4 | 1 | 28 | 65.31 |
NC1=C(O)C2=C(S1)C=COC=CO2 | Nc1sc2ccoccoc2c1O | false | CC1CC2CCCCCCC2C1C | c1coc2ccsc2cco1 | 197.215 | 50.0622 | 2.4995 | 5 | 2 | 20 | 72.53 |
CC1CCC(NS(N)(=O)=O)=C1C=C | C=CC1=C(NS(N)(=O)=O)CCC1C | false | CCC1C(C)CCC1CC(C)(C)C | C1=CCCC1 | 202.279 | 51.8639 | 0.6495 | 2 | 2 | 27 | 72.19 |
ON=C1OC(C=C1)C1=CNC(=O)S1 | O=c1[nH]cc(C2C=CC(=NO)O2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | N=C1C=CC(c2c[nH]c(=O)s2)O1 | 198.203 | 47.1272 | 0.8516 | 5 | 2 | 19 | 74.68 |
C=C1C(CC#C)OC2=C1SC(=N)N2 | C#CCC1Oc2[nH]c(=N)sc2C1=C | false | CCCC1CC2CC(C)CC2C1C | C=C1COc2[nH]c(=N)sc21 | 192.243 | 51.4244 | 1.35317 | 3 | 2 | 21 | 48.87 |
CNCC(=CC)C(N)C1=NN=CS1 | CC=C(CNC)C(N)c1nncs1 | false | CCCC(CC)C(C)C1CCCC1 | c1nncs1 | 198.295 | 54.5211 | 0.7036 | 5 | 2 | 27 | 63.83 |
O=CNC1CCC(C2CC2)S1(=O)=O | O=CNC1CCC(C2CC2)S1(=O)=O | true | CCCC1CCC(C2CC2)C1(C)C | O=S1(=O)CCCC1C1CC1 | 203.263 | 47.6535 | 0.0457 | 3 | 1 | 26 | 63.24 |
CCC(N)S(=O)(=O)NC(C)C(C)=C | C=C(C)C(C)NS(=O)(=O)C(N)CC | false | CCC(C)C(C)(C)CC(C)C(C)C | 206.311 | 54.5979 | 0.5652 | 3 | 2 | 31 | 72.19 | |
CCC(C)C1CC1(CN)NC(N)=S | CCC(C)C1CC1(CN)NC(N)=S | true | CCC(C)C1CC1(CC)CC(C)C | C1CC1 | 201.339 | 59.2685 | 0.5831 | 2 | 3 | 32 | 64.07 |
NC(=O)C1CC2=CN3C=CSC3=C12 | NC(=O)C1Cc2cn3ccsc3c21 | false | CC(C)C1CC2CC3CCCC3C21 | c1cn2cc3c(c2s1)CC3 | 192.243 | 50.9134 | 1.1258 | 3 | 1 | 21 | 47.5 |
OCC1C2=NCCN2C(=C)S1(=O)=O | C=C1N2CCN=C2C(CO)S1(=O)=O | false | CCC1C2CCCC2C(C)C1(C)C | C=C1N2CCN=C2CS1(=O)=O | 202.235 | 47.9416 | -1.039 | 5 | 1 | 23 | 69.97 |
COC1=C(N=CS1)C(=O)C1CC1C | COc1scnc1C(=O)C1CC1C | false | CCC1CCCC1C(C)C1CC1C | O=C(c1cscn1)C1CC1 | 197.259 | 50.2675 | 1.9904 | 4 | 0 | 24 | 39.19 |
CC1=CC(OC=C)=C(S1)C(N)CO | C=COc1cc(C)sc1C(N)CO | false | CCCC1CC(C)CC1C(C)CC | c1ccsc1 | 199.275 | 53.8952 | 1.57092 | 4 | 2 | 26 | 55.48 |
CNC(CS(O)(=O)=O)C(N)C(C)=C | C=C(C)C(N)C(CS(=O)(=O)O)NC | false | CCC(CC(C)(C)C)C(C)C(C)C | 208.283 | 52.0527 | -0.6344 | 4 | 3 | 29 | 92.42 | |
CC1=C(C#C)C(SN1C=N)=NN=C | C#Cc1c(C)n(C=N)sc1=NN=C | false | CCCC1CC(CC)C(C)C1CC | N=c1cc[nH]s1 | 192.247 | 54.2747 | 0.81079 | 5 | 1 | 21 | 53.5 |
CNC1CC2CC1C2S(=O)(=O)CO | CNC1CC2CC1C2S(=O)(=O)CO | true | CCC1CC2CC1C2C(C)(C)CC | C1CC2CC1C2 | 205.279 | 48.8553 | -0.6526 | 4 | 2 | 28 | 66.4 |
O=C1NCS(=O)(=O)COC1C1CC1 | O=C1NCS(=O)(=O)COC1C1CC1 | true | CC1CCC(C)(C)CCC1C1CC1 | O=C1NCS(=O)(=O)COC1C1CC1 | 205.235 | 44.3935 | -0.7588 | 4 | 1 | 24 | 72.47 |
O=S1(=O)OC2(CC#N)CC1OCC2 | N#CCC12CCOC(C1)S(=O)(=O)O2 | false | CCCC12CCCC(C1)C(C)(C)C2 | O=S1(=O)OC2CCOC1C2 | 203.219 | 41.9398 | 0.13538 | 5 | 0 | 22 | 76.39 |
CC1C2C=CC11C(=C)CC2S1(=O)=O | C=C1CC2C3C=CC1(C3C)S2(=O)=O | false | CC1CC2C3CCC1(C3C)C2(C)C | C=C1CC2C3C=CC1(C3)S2(=O)=O | 196.271 | 50.9898 | 1.3042 | 2 | 0 | 25 | 34.14 |
CC1=NOC(=O)S(=O)(=O)C2CNC12 | CC1=NOC(=O)S(=O)(=O)C2CNC12 | true | CC1CCC(C)C(C)(C)C2CCC12 | O=C1ON=CC2NCC2S1(=O)=O | 204.207 | 44.0885 | -0.7323 | 6 | 1 | 21 | 84.83 |
COC1CN=C2N(SC=C12)C1CC1 | COC1CN=C2C1=CSN2C1CC1 | false | CCC1CCC2C1CCC2C1CC1 | C1=C2CCN=C2N(C2CC2)S1 | 196.275 | 53.634 | 1.4236 | 4 | 0 | 25 | 24.83 |
C1OC1C1=C(SN=N1)C1=CSN=C1 | c1nscc1-c1snnc1C1CO1 | false | C1CCC(C2CCCC2C2CC2)C1 | c1nscc1-c1snnc1C1CO1 | 211.271 | 49.71 | 1.7329 | 6 | 0 | 18 | 51.2 |
CCCNC1(CNS1(=O)=O)C(C)=C | C=C(C)C1(NCCC)CNS1(=O)=O | false | CCCCC1(C(C)C)CCC1(C)C | O=S1(=O)CCN1 | 204.295 | 52.7612 | 0.1914 | 3 | 2 | 29 | 58.2 |
O=CC(C1CN1)C1=C(SN=N1)C=O | O=Cc1snnc1C(C=O)C1CN1 | false | CCC1CCCC1C(CC)C1CC1 | c1snnc1CC1CN1 | 197.219 | 45.8922 | -0.3951 | 6 | 1 | 20 | 81.86 |
CN1CC2=C(NC(=O)N1)C=C(O)S2 | CN1Cc2sc(O)cc2NC(=O)N1 | false | CC1CC(C)CC2CC(C)CC2C1 | O=C1NNCc2sccc2N1 | 199.235 | 49.6052 | 0.9356 | 4 | 3 | 22 | 64.6 |
CCC1=CC=C(Cl)C(=O)N=C1NO | CCc1ccc(Cl)c(=O)nc1NO | false | CCC1CCC(C)C(C)CC1CC | O=c1cccccn1 | 200.625 | 50.3042 | 1.4587 | 4 | 2 | 22 | 62.22 |
CNS(=O)(=O)C1(CCN)COCO1 | CNS(=O)(=O)C1(CCN)COCO1 | true | CCCC1(C(C)(C)CC)CCCC1 | C1COCO1 | 210.255 | 46.2859 | -1.415 | 5 | 2 | 27 | 90.65 |
CC1=COCCS(=O)(=O)CC(=N)N1 | CC1=COCCS(=O)(=O)CC(=N)N1 | true | CC1CCCCC(C)(C)CC(C)C1 | N=C1CS(=O)(=O)CCOC=CN1 | 204.251 | 49.2252 | -0.14043 | 4 | 2 | 25 | 79.25 |
NS(=O)(=O)C1(O)C=NNC2C(O)C12 | NS(=O)(=O)C1(O)C=NNC2C(O)C21 | false | CC1C2CCCC(C)(C(C)(C)C)C12 | C1=NNC2CC2C1 | 207.211 | 42.9695 | -3.0882 | 6 | 4 | 22 | 125.01 |
CC1=CC2(NS(=O)(=O)OC2C1)C=O | CC1=CC2(C=O)NS(=O)(=O)OC2C1 | false | CCC12CC(C)CC1CC(C)(C)C2 | O=S1(=O)NC2C=CCC2O1 | 203.219 | 44.0975 | -0.4927 | 4 | 1 | 22 | 72.47 |
CN1CCC=CC2C=CS(=O)(=O)N12 | CN1CCC=CC2C=CS(=O)(=O)N21 | false | CC1CCCCC2CCC(C)(C)C12 | O=S1(=O)C=CC2C=CCCNN21 | 200.263 | 50.0738 | 0.3208 | 3 | 0 | 25 | 40.62 |
CC1=C(Cl)C=C2SC(=NN12)C1CN1 | Cc1c(Cl)cc2sc(C3CN3)nn12 | false | CC1CC2CC(C3CC3)CC2C1C | c1cc2sc(C3CN3)nn2c1 | 213.693 | 53.5597 | 2.00192 | 4 | 1 | 21 | 39.24 |
CC1(CC2C(C1)C1=CSC=C21)C=O | CC1(C=O)CC2c3cscc3C2C1 | false | CCC1(C)CC2C3CCCC3C2C1 | c1scc2c1C1CCCC21 | 192.283 | 53.206 | 2.9279 | 2 | 0 | 25 | 17.07 |
CC=CC12NC(=S)NOC1C2C#C | C#CC1C2ONC(=S)NC12C=CC | false | CCCC12CC(C)CCC1C2CC | S=C1NOC2CC2N1 | 194.259 | 53.6104 | 0.3422 | 2 | 2 | 23 | 33.29 |
CNCC(CO)NCC1=NSC=N1 | CNCC(CO)NCc1ncsn1 | false | CCCC(CC)CCC1CCCC1 | c1ncsn1 | 202.283 | 51.5492 | -0.792 | 6 | 3 | 27 | 70.07 |
CC1=C(C(N)=CS1)C1=CC(N)C=C1 | Cc1scc(N)c1C1=CC(N)C=C1 | false | CC1CCC(C2C(C)CCC2C)C1 | C1=CC(c2ccsc2)=CC1 | 192.287 | 58.5608 | 1.91922 | 3 | 2 | 25 | 52.04 |
ClC1=CN=NC2=C1C1NCC1CN2 | Clc1cnnc2c1C1NCC1CN2 | false | CC1CCCC2CCC3CCC3C12 | c1cc2c(nn1)NCC1CNC21 | 196.641 | 49.7654 | 0.816 | 4 | 2 | 22 | 49.84 |
NN=CCC#CC1(O)CNS1(=O)=O | NN=CCC#CC1(O)CNS1(=O)=O | true | CCCCCCC1(C)CCC1(C)C | O=S1(=O)CCN1 | 203.223 | 46.9447 | -2.054 | 5 | 3 | 22 | 104.78 |
OC1C=CCC1=CC1=NSC(O)=C1 | Oc1cc(C=C2CC=CC2O)ns1 | false | CC1CCC(CC2CCCC2C)C1 | C1=CCC(=Cc2ccsn2)C1 | 195.243 | 51.5196 | 1.5529 | 4 | 2 | 22 | 53.35 |
CCNN=C1OS(=O)(=O)C2NC12C | CCNN=C1OS(=O)(=O)C2NC12C | true | CCCCC1CC(C)(C)C2CC12C | N=C1OS(=O)(=O)C2NC12 | 205.239 | 46.4452 | -1.0426 | 6 | 2 | 24 | 89.7 |
CC1(CC(N)=N)CN(O)S(=O)(=O)O1 | CC1(CC(=N)N)CN(O)S(=O)(=O)O1 | false | CC(C)CC1(C)CC(C)C(C)(C)C1 | O=S1(=O)NCCO1 | 209.227 | 43.4334 | -0.96263 | 5 | 3 | 24 | 116.71 |
OCC=NOCCC1=CSC=C1O | OCC=NOCCc1cscc1O | false | CCCCCCCC1CCCC1C | c1ccsc1 | 201.247 | 51.2176 | 0.9909 | 5 | 2 | 24 | 62.05 |
CC(C1(C)ONC(=N)O1)S(N)(=O)=O | CC(C1(C)ONC(=N)O1)S(N)(=O)=O | true | CC1CCC(C)(C(C)C(C)(C)C)C1 | N=C1NOCO1 | 209.227 | 44.0066 | -1.13423 | 5 | 3 | 24 | 114.5 |
O=S1(=O)CCOC2=C(N1)C1CC2C1 | O=S1(=O)CCOC2=C(N1)C1CC2C1 | true | CC1(C)CCCC2C3CC(C3)C2C1 | O=S1(=O)CCOC2=C(N1)C1CC2C1 | 201.247 | 46.1145 | 0.1874 | 3 | 1 | 24 | 55.4 |
CNC1=C(O)C(Cl)=CN1C=NC=N | CNc1c(O)c(Cl)cn1C=NC=N | false | CCCCC1CC(C)C(C)C1CC | c1cc[nH]c1 | 200.629 | 53.3272 | 1.37227 | 4 | 3 | 22 | 73.4 |
CCCC(C)(CCN)OS(N)(=O)=O | CCCC(C)(CCN)OS(N)(=O)=O | true | CCCC(C)(CCC)CC(C)(C)C | 210.299 | 51.1766 | 0.1141 | 4 | 2 | 31 | 95.41 | |
OC1CCC2(CCC2)NS(=O)(=O)C1 | O=S1(=O)CC(O)CCC2(CCC2)N1 | false | CC1CCC2(CCC2)CC(C)(C)C1 | O=S1(=O)CCCCC2(CCC2)N1 | 205.279 | 48.7453 | -0.0168 | 3 | 2 | 28 | 66.4 |
C=C1CC(CCC2=NSN=C2)C=C1 | C=C1C=CC(CCc2cnsn2)C1 | false | CC1CCC(CCC2CCCC2)C1 | C=C1C=CC(CCc2cnsn2)C1 | 192.287 | 54.617 | 2.603 | 3 | 0 | 25 | 25.78 |
CC=CC1(CC1)S(=O)(=O)C(O)C=C | C=CC(O)S(=O)(=O)C1(C=CC)CC1 | false | CCCC1(C(C)(C)C(C)CC)CC1 | C1CC1 | 202.275 | 51.9026 | 1.0143 | 3 | 1 | 27 | 54.37 |
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