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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1C(=S)NCCCC1=CC1CN1 | CN1C(=S)NCCCC1=CC1CN1 | true | CC1CCCCC(CC2CC2)C1C | S=C1NCCCC(=CC2CN2)N1 | 197.307 | 57.4714 | 0.4422 | 2 | 2 | 28 | 37.21 |
CC(N)CN1C(=S)NC2=CCC=C12 | CC(N)Cn1c(=S)[nH]c2c1=CCC=2 | false | CC(C)CC1C(C)CC2CCCC21 | S=c1[nH]c2c([nH]1)=CCC=2 | 195.291 | 56.0631 | -0.14241 | 3 | 2 | 26 | 46.74 |
NCC1CN(O)C(=O)C1S(N)(=O)=O | NCC1CN(O)C(=O)C1S(N)(=O)=O | true | CCC1CC(C)C(C)C1C(C)(C)C | O=C1CCCN1 | 209.227 | 42.9391 | -2.5502 | 5 | 3 | 24 | 126.72 |
NNC(=O)N1C(CC=C)CNC1=S | C=CCC1CNC(=S)N1C(=O)NN | false | CCCC1CCC(C)C1C(C)CC | S=C1NCCN1 | 200.267 | 53.7608 | -0.2955 | 3 | 3 | 25 | 70.39 |
CCC1=CC2=CC=C(Cl)C(C1)=C2Cl | CCC1=Cc2ccc(Cl)c(c2Cl)C1 | false | CCC1CC2CCC(C)C(C1)C2C | C1=Cc2cccc(c2)C1 | 213.107 | 58.434 | 4.3429 | 0 | 0 | 23 | 0 |
CC1NC=CS(=O)(=O)OCC1C=O | CC1NC=CS(=O)(=O)OCC1C=O | true | CCC1CCC(C)(C)CCCC1C | O=S1(=O)C=CNCCCO1 | 205.235 | 46.1635 | -0.3892 | 5 | 1 | 24 | 72.47 |
NC1CCC2=C(NCC1=C)SN=N2 | C=C1CNc2snnc2CCC1N | false | CC1CCC2CCCC2CCC1C | C=C1CCCc2nnsc2NC1 | 196.279 | 53.8351 | 0.7797 | 5 | 2 | 25 | 63.83 |
CC1CC(NC(=S)NCC#C1)=NN | CC1C#CCNC(=S)NC(=NN)C1 | false | CCC1CC(C)CCCCC(C)C1 | N=C1CCC#CCNC(=S)N1 | 196.279 | 56.9158 | -0.2341 | 3 | 3 | 25 | 62.44 |
CN1C2C=CN(OS(=O)(=O)C12)C=O | CN1C2C=CN(C=O)OS(=O)(=O)C21 | false | CCC1CCC2C(C)C2C(C)(C)C1 | O=S1(=O)ONC=CC2NC21 | 204.207 | 42.3868 | -1.1264 | 5 | 0 | 21 | 66.69 |
CNC1C2C3C=CC2(C)S(=O)(=O)C13 | CNC1C2C3C=CC2(C)S(=O)(=O)C31 | false | CCC1C2C3CCC(C)(C13)C2(C)C | O=S1(=O)C2C=CC3C2CC31 | 199.275 | 50.0805 | -0.0541 | 3 | 1 | 26 | 46.17 |
CC12CC1C(=C)C1=C(Cl)C(=O)ON21 | C=C1c2c(Cl)c(=O)on2C2(C)CC12 | false | CC1CC2C(C1C)C(C)C1CC12C | C=C1c2cc(=O)on2C2CC12 | 197.621 | 48.767 | 1.8566 | 3 | 0 | 21 | 35.14 |
OCC12CCC(CS1(=O)=O)(O2)C#C | C#CC12CCC(CO)(O1)S(=O)(=O)C2 | false | CCC12CCC(CC)(C1)C(C)(C)C2 | O=S1(=O)CC2CCC1O2 | 202.231 | 45.4866 | -0.7142 | 4 | 1 | 23 | 63.6 |
CONC(=S)N1CC(=O)C(C)N=C1 | CONC(=S)N1C=NC(C)C(=O)C1 | false | CCCC(C)C1CCC(C)C(C)C1 | O=C1CN=CNC1 | 201.251 | 52.4097 | -0.2762 | 4 | 1 | 24 | 53.93 |
OCS(=O)(=O)C(=N)N1CC(=O)CN1 | N=C(N1CC(=O)CN1)S(=O)(=O)CO | false | CCC(C)(C)C(C)C1CCC(C)C1 | O=C1CNNC1 | 207.211 | 43.448 | -2.32493 | 6 | 3 | 22 | 110.56 |
CC1=NNSC1=NN1CC1CC=C | C=CCC1CN1N=c1s[nH]nc1C | false | CCCC1CC1CC1CCCC1C | c1n[nH]sc1=NN1CC1 | 196.279 | 52.0727 | 0.85562 | 4 | 1 | 25 | 44.05 |
NC(=S)N1OCC(C=O)(C=C1)C#N | N#CC1(C=O)C=CN(C(N)=S)OC1 | false | CCC1(CC)CCC(C(C)C)CC1 | C1=CNOCC1 | 197.219 | 47.8264 | -0.30022 | 4 | 1 | 20 | 79.35 |
C=NNCCC1=CC(=O)S(=O)(=O)C1 | C=NNCCC1=CC(=O)S(=O)(=O)C1 | true | CCCCCC1CC(C)C(C)(C)C1 | O=C1C=CCS1(=O)=O | 202.235 | 49.0455 | -0.5369 | 5 | 1 | 23 | 75.6 |
COC1CC(=NC)N2C(=O)SC=C12 | CN=C1CC(OC)c2csc(=O)n21 | false | CCC1CC(CC)C2C(C)CCC12 | N=C1CCc2csc(=O)n21 | 198.247 | 51.703 | 0.8774 | 5 | 0 | 23 | 43.59 |
ON=C1OC=C(S1)C12CNCC1N2 | ON=c1occ(C23CNCC2N3)s1 | false | CCC1CCC(C23CCCC2C3)C1 | N=c1occ(C23CNCC2N3)s1 | 199.235 | 45.4059 | -0.5987 | 6 | 3 | 22 | 79.7 |
CC1=CC(NN=C)=C(Cl)C(NO)=N1 | C=NNc1cc(C)nc(NO)c1Cl | false | CCCC1CC(C)CC(CC)C1C | c1ccncc1 | 200.629 | 52.5649 | 1.87202 | 5 | 3 | 22 | 69.54 |
COCC=CCCC(=C)S(N)(=O)=O | C=C(CCC=CCOC)S(N)(=O)=O | false | CCCCCCCC(C)C(C)(C)C | 205.279 | 52.4972 | 0.7714 | 3 | 1 | 28 | 69.39 | |
CN(C)N1C2C=CCC2=CS1(=O)=O | CN(C)N1C2C=CCC2=CS1(=O)=O | true | CC(C)C1C2CCCC2CC1(C)C | O=S1(=O)C=C2CC=CC2N1 | 200.263 | 50.0738 | 0.3208 | 3 | 0 | 25 | 40.62 |
CC1(O)C2CC1(N)C(N2)S(N)(=O)=O | CC1(O)C2CC1(N)C(S(N)(=O)=O)N2 | false | CC(C)(C)C1CC2CC1(C)C2(C)C | C1NC2CC1C2 | 207.255 | 45.9781 | -2.575 | 5 | 4 | 26 | 118.44 |
ONC(=O)CN1C2C=CC1S2(=O)=O | O=C(CN1C2C=CC1S2(=O)=O)NO | false | CCC(C)CC1C2CCC1C2(C)C | O=S1(=O)C2C=CC1N2 | 204.207 | 42.271 | -1.5558 | 5 | 2 | 21 | 86.71 |
CCCC1(N)C(=C)CN(O)S1(=O)=O | C=C1CN(O)S(=O)(=O)C1(N)CCC | false | CCCC1(C)C(C)CC(C)C1(C)C | C=C1CNS(=O)(=O)C1 | 206.267 | 48.3787 | 0.0323 | 4 | 2 | 27 | 83.63 |
ONC(=S)NCC1(CN1N=C)C#C | C#CC1(CNC(=S)NO)CN1N=C | false | CCC(C)CCC1(CC)CC1CC | C1CN1 | 198.251 | 53.3419 | -0.8571 | 4 | 3 | 23 | 59.66 |
NCC1(N)CC=CCC1S(N)(=O)=O | NCC1(N)CC=CCC1S(N)(=O)=O | true | CCC1(C)CCCCC1C(C)(C)C | C1=CCCCC1 | 205.283 | 51.242 | -1.3503 | 4 | 3 | 28 | 112.2 |
CN1CCC1C#CC(=N)NC(N)=S | CN1CCC1C#CC(=N)NC(N)=S | true | CC(C)CC(C)CCC1CCC1C | C1CNC1 | 196.279 | 56.4588 | -0.49563 | 3 | 3 | 25 | 65.14 |
N=C1NC2=CSN=C2C2C=CCC12 | N=C1Nc2csnc2C2C=CCC12 | false | CC1CC2CCCC2C2CCCC12 | N=C1Nc2csnc2C2C=CCC12 | 191.259 | 53.4514 | 2.20557 | 3 | 2 | 22 | 48.77 |
CNN1C(=S)N(C)C(C=C)C1=NO | C=CC1C(=NO)N(NC)C(=S)N1C | false | CCC1C(C)C(C)C(CC)C1CC | N=C1CNC(=S)N1 | 200.267 | 54.4662 | -0.0046 | 4 | 2 | 25 | 51.1 |
O=S1(=O)NCC2CC=CC3(CC3)N12 | O=S1(=O)NCC2CC=CC3(CC3)N21 | false | CC1(C)CCC2CCCC3(CC3)C21 | O=S1(=O)NCC2CC=CC3(CC3)N21 | 200.263 | 48.2715 | -0.0025 | 2 | 1 | 25 | 49.41 |
NC(=S)NCC=C(CCCO)C#C | C#CC(=CCNC(N)=S)CCCO | false | CCCCC(CC)CCCC(C)C | 198.291 | 58.0239 | 0.1517 | 2 | 3 | 27 | 58.28 | |
COC1=CN2SC(=CN2C1=N)C#C | C#Cc1cn2c(=N)c(OC)cn2s1 | false | CCC1CC2CC(CC)C(C)C2C1 | N=c1ccn2sccn12 | 193.231 | 49.0647 | 0.56967 | 5 | 1 | 20 | 41.9 |
O=C1C=NOC=C1NC1=CSN=C1 | O=c1cnocc1Nc1cnsc1 | false | CC1CCCCC1CC1CCCC1 | O=c1cnocc1Nc1cnsc1 | 195.203 | 48.1697 | 1.2349 | 6 | 1 | 18 | 68.02 |
CNC(=S)N(CCN)N1CCCC1 | CNC(=S)N(CCN)N1CCCC1 | true | CCCC(C(C)CC)C1CCCC1 | C1CCNC1 | 202.327 | 58.2251 | -0.2378 | 3 | 2 | 31 | 44.53 |
N=C1NC(OC=N1)=CC1=NSC=C1 | N=C1N=COC(=Cc2ccsn2)N1 | false | CC1CCCC(CC2CCCC2)C1 | N=C1N=COC(=Cc2ccsn2)N1 | 194.219 | 50.5304 | 1.02437 | 4 | 2 | 19 | 70.36 |
O=S1(=O)NC2CC(C2C#N)C11CO1 | N#CC1C2CC1C1(CO1)S(=O)(=O)N2 | false | CCC1C2CC1C1(CC1)C(C)(C)C2 | O=S1(=O)NC2CC(C2)C12CO2 | 200.219 | 41.7365 | -0.82582 | 4 | 1 | 21 | 82.49 |
N=C1C=C(CC#C)N=C2N=CSN12 | C#CCc1cc(=N)n2scnc2n1 | false | CCCC1CC(C)C2CCCC2C1 | N=c1ccnc2ncsn12 | 190.231 | 49.2557 | 0.44597 | 5 | 1 | 19 | 54.04 |
NC(=S)NCC1NCC1C#CC=C | C=CC#CC1CNC1CNC(N)=S | false | CCCCC1CCC1CCC(C)C | C1CNC1 | 195.291 | 58.0418 | -0.403 | 2 | 3 | 26 | 50.08 |
ON1C(C=O)C2CC=NN2S1(=O)=O | O=CC1C2CC=NN2S(=O)(=O)N1O | false | CCC1C2CCCC2C(C)(C)C1C | O=S1(=O)NCC2CC=NN21 | 205.195 | 41.1333 | -1.4364 | 5 | 1 | 20 | 90.28 |
OCC1=NC(=C)S(=O)(=O)C(N1)C=O | C=C1N=C(CO)NC(C=O)S1(=O)=O | false | CCC1CC(C)C(C)(C)C(CC)C1 | C=C1N=CNCS1(=O)=O | 204.207 | 45.5683 | -1.6086 | 6 | 2 | 21 | 95.83 |
CC1C(N1NS(C)(=O)=O)C1(O)CC1 | CC1C(C2(O)CC2)N1NS(C)(=O)=O | false | CC1C(CC(C)(C)C)C1C1(C)CC1 | C1CC1C1CN1 | 206.267 | 47.2523 | -0.9518 | 4 | 2 | 27 | 69.41 |
CC1NN2C(=C1)C1CC1CS2(=O)=O | CC1C=C2C3CC3CS(=O)(=O)N2N1 | false | CC1CC2C3CC3CC(C)(C)C2C1 | O=S1(=O)CC2CC2C2=CCNN21 | 200.263 | 47.9035 | 0.0585 | 3 | 1 | 25 | 49.41 |
CC(C)CC(NC=O)C1=CC=CS1 | CC(C)CC(NC=O)c1cccs1 | false | CCCC(CC(C)C)C1CCCC1 | c1ccsc1 | 197.303 | 55.7147 | 2.5813 | 2 | 1 | 28 | 29.1 |
NC1=CC2=C(S1)C=NOCC(=C)O2 | C=C1CON=Cc2sc(N)cc2O1 | false | CC1CCCCC2CC(C)CC2C1 | C=C1CON=Cc2sccc2O1 | 196.231 | 52.0454 | 1.5869 | 5 | 1 | 21 | 56.84 |
CN1C=C(N)C(C2=CSC=C2)=C1C | Cc1c(-c2ccsc2)c(N)cn1C | false | CC1CC(C)C(C2CCCC2)C1C | c1cc(-c2ccsc2)c[nH]1 | 192.287 | 57.8754 | 2.64422 | 3 | 1 | 25 | 30.95 |
CN1SC(=O)C(C(N)=CC#N)=C1C | Cc1c(C(N)=CC#N)c(=O)sn1C | false | CCCC(C)C1C(C)CC(C)C1C | O=c1cc[nH]s1 | 195.247 | 52.0744 | 0.5784 | 5 | 1 | 22 | 71.81 |
O=C1C=NS(=O)(=O)N=C1C1CCN1 | O=C1C=NS(=O)(=O)N=C1C1CCN1 | true | CC1CCC(C)(C)CC1C1CCC1 | O=C1C=NS(=O)(=O)N=C1C1CCN1 | 201.207 | 46.2615 | -1.3124 | 4 | 1 | 20 | 87.96 |
CC1=C(NOCC2=C1C=CS2)C=O | CC1=C(C=O)NOCc2sccc21 | false | CCC1CCCC2CCCC2C1C | C1=Cc2ccsc2CON1 | 195.243 | 50.9017 | 1.7128 | 4 | 1 | 22 | 38.33 |
CC(=O)S(=O)(=O)C=C1COCC1O | CC(=O)S(=O)(=O)C=C1COCC1O | true | CC1CCCC1CC(C)(C)C(C)C | C=C1CCOC1 | 206.219 | 44.5096 | -0.7773 | 5 | 1 | 23 | 80.67 |
CN1CC2N(NCC22CO2)C(=S)N1 | CN1CC2N(NCC23CO3)C(=S)N1 | false | CC1CC(C)C2CCC3(CC3)C2C1 | S=C1NNCC2N1NCC21CO1 | 200.267 | 50.6764 | -1.3209 | 4 | 2 | 25 | 43.07 |
CC(=C)C1NC(=S)N(O)CC1CN | C=C(C)C1NC(=S)N(O)CC1CN | false | CCC1CC(C)C(C)CC1C(C)C | S=C1NCCCN1 | 201.295 | 55.3726 | 0.0853 | 3 | 3 | 28 | 61.52 |
NCC1CCN(NC=O)C(=S)NC1 | NCC1CCN(NC=O)C(=S)NC1 | true | CCCC1CCC(CC)CCC1C | S=C1NCCCCN1 | 202.283 | 53.6678 | -1.1975 | 3 | 3 | 27 | 70.39 |
CCCOCC1=C(N)C(C)=C(N)S1 | CCCOCc1sc(N)c(C)c1N | false | CCCCCC1CC(C)C(C)C1C | c1ccsc1 | 200.307 | 57.8278 | 2.14752 | 4 | 2 | 29 | 61.27 |
CC(C)C1CN1CC1=NSC(=O)O1 | CC(C)C1CN1Cc1nsc(=O)o1 | false | CC1CCC(CC2CC2C(C)C)C1 | O=c1oc(CN2CC2)ns1 | 200.263 | 49.686 | 0.9365 | 5 | 0 | 25 | 46.11 |
ClC1=CN=C2CCNN2C(=N)C1=O | N=c1c(=O)c(Cl)cnc2n1NCC2 | false | CC1CCC2CCCC2C(C)C1C | N=c1c(=O)ccnc2n1NCC2 | 198.613 | 47.2934 | -0.52423 | 5 | 2 | 20 | 70.77 |
NC(=N)C=CC1=CSC2=C1CC=C2 | N=C(N)C=Cc1csc2c1CC=C2 | false | CC(C)CCC1CCC2CCCC21 | C1=Cc2sccc2C1 | 190.271 | 58.0051 | 2.26657 | 2 | 2 | 23 | 49.87 |
ON=C1CC(CN1)C1=CSC(=O)N1 | O=c1[nH]c(C2CNC(=NO)C2)cs1 | false | CCC1CCC(C2CCC(C)C2)C1 | N=C1CC(c2csc(=O)[nH]2)CN1 | 199.235 | 49.5219 | 0.301 | 4 | 3 | 22 | 77.48 |
COCC(N)CN=C1CNC(=S)N1 | COCC(N)CN=C1CNC(=S)N1 | true | CCCC(C)CCC1CCC(C)C1 | N=C1CNC(=S)N1 | 202.283 | 55.8898 | -1.1637 | 4 | 3 | 27 | 71.67 |
CCC(C)NCS(=O)(=O)C(=C)C=C | C=CC(=C)S(=O)(=O)CNC(C)CC | false | CCC(C)CCC(C)(C)C(C)CC | 203.307 | 56.0125 | 1.4465 | 3 | 1 | 30 | 46.17 | |
CN(C=N)C1=CC=C(CC(C)=C)S1 | C=C(C)Cc1ccc(N(C)C=N)s1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1ccsc1 | 194.303 | 60.0237 | 2.90997 | 2 | 1 | 27 | 27.09 |
N#CC12CC1(CCC2)C1=CC=CS1 | N#CC12CCCC1(c1cccs1)C2 | false | CCC12CCCC1(C1CCCC1)C2 | c1csc(C23CCCC2C3)c1 | 189.283 | 52.511 | 3.08348 | 2 | 0 | 24 | 23.79 |
C1C=C2C=COC2CC2=C1SN=C2 | C1=CC2=CCc3sncc3CC2O1 | false | C1CC2CCC3CCCC3CC2C1 | C1=CC2=CCc3sncc3CC2O1 | 191.255 | 51.618 | 2.0806 | 3 | 0 | 22 | 22.12 |
CC1(CC(=N)NC1=O)C1=NC=NS1 | CC1(c2ncns2)CC(=N)NC1=O | false | CC1CC(C)C(C)(C2CCCC2)C1 | N=C1CC(c2ncns2)C(=O)N1 | 196.235 | 47.7474 | 0.29297 | 5 | 2 | 21 | 78.73 |
CC1=NNC2C1CNS(=O)(=O)C2=O | CC1=NNC2C(=O)S(=O)(=O)NCC12 | false | CC1CCC2C1CCC(C)(C)C2C | O=C1C2NN=CC2CNS1(=O)=O | 203.223 | 45.4522 | -1.5901 | 5 | 2 | 22 | 87.63 |
C1CC2NCC3=CN=C(CCC12)S3 | c1nc2sc1CNC1CCC1CC2 | false | C1CC2CCC3CCC3CCC1C2 | c1nc2sc1CNC1CCC1CC2 | 194.303 | 53.7867 | 1.9575 | 3 | 1 | 27 | 24.92 |
C1CC(C=COC2=CN=CS2)C=C1 | C1=CC(C=COc2cncs2)CC1 | false | C1CCC(CCCC2CCCC2)C1 | C1=CC(C=COc2cncs2)CC1 | 193.271 | 53.746 | 3.0018 | 3 | 0 | 24 | 22.12 |
CC1CC2(C)CCS(=O)(=O)OC12C | CC1CC2(C)CCS(=O)(=O)OC12C | true | CC1CC2(C)CCC(C)(C)CC12C | O=S1(=O)CCC2CCC2O1 | 204.291 | 49.7818 | 1.5413 | 3 | 0 | 29 | 43.37 |
CC=CC1CN(C)N(C(N)=S)C1=N | CC=CC1CN(C)N(C(N)=S)C1=N | true | CCCC1CC(C)C(C(C)C)C1C | N=C1CCNN1 | 198.295 | 57.2851 | 0.56197 | 3 | 2 | 27 | 56.35 |
OCC1=CS(=O)(=O)C2(O)CC2CN1 | O=S1(=O)C=C(CO)NCC2CC21O | false | CCC1CCC2CC2(C)C(C)(C)C1 | O=S1(=O)C=CNCC2CC21 | 205.235 | 45.1481 | -1.4534 | 5 | 3 | 24 | 86.63 |
C=NN=CN1CC2=C(SC=C12)C=O | C=NN=CN1Cc2c1csc2C=O | false | CCCCC1CC2C(CC)CCC12 | c1scc2c1CN2 | 193.231 | 53.9305 | 1.5245 | 4 | 0 | 20 | 45.03 |
CNS(=O)(=O)ON=CC(N)CC#C | C#CCC(N)C=NOS(=O)(=O)NC | false | CCCC(C)CCCC(C)(C)CC | 205.239 | 48.9819 | -1.1964 | 5 | 2 | 24 | 93.78 | |
CCC1(C)CC2=CSC=C2CCO1 | CCC1(C)Cc2cscc2CCO1 | false | CCC1(C)CCCC2CCCC2C1 | c1scc2c1CCOCC2 | 196.315 | 56.375 | 3.032 | 2 | 0 | 29 | 9.23 |
CC12CC(C1O)C1N(CS1(=O)=O)C2 | CC12CC(C1O)C1N(C2)CS1(=O)=O | false | CC1C2CC1(C)CC1CC(C)(C)C12 | O=S1(=O)CN2CC3CC(C3)C21 | 203.263 | 46.5016 | -0.5989 | 4 | 1 | 26 | 57.61 |
COC1=CC(=CS1)C1=NC(N)=NS1 | COc1cc(-c2nc(N)ns2)cs1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1nsc(-c2ccsc2)n1 | 213.287 | 54.1864 | 1.8574 | 6 | 1 | 20 | 61.03 |
CCNC1CC(OC)C=CS1(=O)=O | CCNC1CC(OC)C=CS1(=O)=O | true | CCCC1CC(CC)CCC1(C)C | O=S1(=O)C=CCCC1 | 205.279 | 50.9385 | 0.2692 | 4 | 1 | 28 | 55.4 |
OCCOC1=C(C=NN=C)C=CS1 | C=NN=Cc1ccsc1OCCO | false | CCCCC1CCCC1CCCC | c1ccsc1 | 198.247 | 54.0428 | 1.1537 | 5 | 1 | 23 | 54.18 |
CC1=NOC2CC(=N)N(C12)C(N)=S | CC1=NOC2CC(=N)N(C(N)=S)C12 | false | CC(C)C1C(C)CC2CCC(C)C21 | N=C1CC2ON=CC2N1 | 198.251 | 52.7381 | 0.05627 | 4 | 2 | 23 | 74.7 |
CC(N)C1NS(=O)(=O)C2CC12C#C | C#CC12CC1S(=O)(=O)NC2C(C)N | false | CCC12CC1C(C)(C)CC2C(C)C | O=S1(=O)NCC2CC21 | 200.263 | 49.1639 | -0.9729 | 3 | 2 | 25 | 72.19 |
CN(C)N1C(C)=CC2=C1NC=C2Cl | Cc1cc2c(Cl)c[nH]c2n1N(C)C | false | CC(C)C1C(C)CC2C(C)CCC21 | c1cc2cc[nH]c2[nH]1 | 197.669 | 56.1007 | 2.12882 | 2 | 1 | 25 | 23.96 |
NC(=S)NC1CCC(C2CN2)C1=O | NC(=S)NC1CCC(C2CN2)C1=O | true | CC(C)CC1CCC(C2CC2)C1C | O=C1CCCC1C1CN1 | 199.279 | 53.2308 | -0.8609 | 3 | 3 | 26 | 77.06 |
CC1C2C(NC(N)=S)C3C2C=CC13 | CC1C2C=CC3C1C(NC(N)=S)C23 | false | CC(C)CC1C2C(C)C3CCC2C31 | C1=CC2C3CC1C2C3 | 194.303 | 55.9731 | 0.8861 | 1 | 2 | 27 | 38.05 |
CC1=C(CC2CN12)C(=N)NC(N)=S | CC1=C(C(=N)NC(N)=S)CC2CN12 | false | CC(C)CC(C)C1CC2CC2C1C | C1=CN2CC2C1 | 196.279 | 55.4588 | 0.15877 | 3 | 3 | 25 | 64.91 |
CN1C2C(N)C2(N)C(NC1=S)C#C | C#CC1NC(=S)N(C)C2C(N)C12N | false | CCC1CC(C)C(C)C2C(C)C12C | S=C1NCC2CC2N1 | 196.279 | 54.7995 | -1.7849 | 3 | 3 | 25 | 67.31 |
CC1C2CN1CS(=O)(=O)N(O)CC2 | CC1C2CCN(O)S(=O)(=O)CN1C2 | false | CC1C2CCC(C)C(C)(C)CC1C2 | O=S1(=O)CN2CC(CCN1)C2 | 206.267 | 46.5543 | -0.3111 | 4 | 1 | 27 | 60.85 |
CNCCOC=CCN(O)C(N)=S | CNCCOC=CCN(O)C(N)=S | true | CCCCCCCCC(C)C(C)C | 205.283 | 54.2966 | -0.3291 | 4 | 3 | 28 | 70.75 | |
OC1C(O)S(=O)(=O)N2CC12CC#C | C#CCC12CN1S(=O)(=O)C(O)C2O | false | CCCC12CC1C(C)(C)C(C)C2C | O=S1(=O)CCC2CN21 | 203.219 | 43.8204 | -1.9132 | 4 | 2 | 22 | 77.61 |
ClC1=CN2CC3(CN3)C(=C)C2=C1Cl | C=C1c2c(Cl)c(Cl)cn2CC12CN2 | false | CC1CC2CC3(CC3)C(C)C2C1C | C=C1c2cccn2CC12CN2 | 215.083 | 54.2197 | 2.1637 | 2 | 1 | 21 | 26.87 |
C1C2CC1CC1=C(COC2)N=NS1 | C1OCC2CC(Cc3snnc31)C2 | false | C1CC2CC(C2)CC2CCCC2C1 | C1OCC2CC(Cc3snnc31)C2 | 196.275 | 49.483 | 1.637 | 4 | 0 | 25 | 35.01 |
CC1NC2CC(CS2(=O)=O)C1(C)C | CC1NC2CC(CS2(=O)=O)C1(C)C | true | CC1CC2CC(CC2(C)C)C1(C)C | O=S1(=O)CC2CCNC1C2 | 203.307 | 52.0605 | 0.7651 | 3 | 1 | 30 | 46.17 |
NC=C1C2OC2C(NS1(=O)=O)C#C | C#CC1NS(=O)(=O)C(=CN)C2OC12 | false | CCC1CC(C)(C)C(CC)C2CC12 | C=C1C2OC2CNS1(=O)=O | 200.219 | 45.6079 | -1.5113 | 4 | 2 | 21 | 84.72 |
NS(=O)(=O)C1OCON=CCC1=C | C=C1CC=NOCOC1S(N)(=O)=O | false | CC1CCCCCCC1C(C)(C)C | C=C1CC=NOCOC1 | 206.223 | 46.1812 | -0.4626 | 5 | 1 | 23 | 90.98 |
OCCC1=CSC(C#N)=C1C1CO1 | N#Cc1scc(CCO)c1C1CO1 | false | CCCC1CCC(CC)C1C1CC1 | c1cc(C2CO2)cs1 | 195.243 | 48.5168 | 1.22588 | 4 | 1 | 22 | 56.55 |
CN=CNC1=C(CC=C)SC(C)=N1 | C=CCc1sc(C)nc1NC=NC | false | CCCCC1CC(C)CC1CCC | c1cscn1 | 195.291 | 58.7907 | 2.25002 | 3 | 1 | 26 | 37.28 |
CC1C2(OC2CCOS1(=O)=O)C#N | CC1C2(C#N)OC2CCOS1(=O)=O | false | CCC12CC1CCCC(C)(C)C2C | O=S1(=O)CC2OC2CCO1 | 203.219 | 42.1678 | -0.21382 | 5 | 0 | 22 | 79.69 |
OCC1=C2CCC2=C(S1)N(O)C=N | N=CN(O)c1sc(CO)c2c1CC2 | false | CCC(C)C1CC(CC)C2CCC12 | c1scc2c1CC2 | 198.247 | 50.699 | 1.14167 | 4 | 3 | 23 | 67.55 |
COC(C)C1CN(C)C(=S)NN1C | COC(C)C1CN(C)C(=S)NN1C | true | CCC(C)C1CC(C)C(C)CC1C | S=C1NCCNN1 | 203.311 | 56.3857 | 0.0566 | 3 | 1 | 30 | 27.74 |
OCC12CC1C(O)C1=CSC=C1C2 | OCC12Cc3cscc3C(O)C1C2 | false | CCC12CC3CCCC3C(C)C1C2 | c1scc2c1CC1CC1C2 | 196.271 | 50.6086 | 1.3362 | 3 | 2 | 25 | 40.46 |
CC1=NC(=C(C)S1)C1(O)CCCC1 | Cc1nc(C2(O)CCCC2)c(C)s1 | false | CC1CC(C)C(C2(C)CCCC2)C1 | c1nc(C2CCCC2)cs1 | 197.303 | 53.9528 | 2.52154 | 3 | 1 | 28 | 33.12 |
CC(CN)C1=NNS(=O)(=O)CN1C | CC(CN)C1=NNS(=O)(=O)CN1C | true | CCC(C)C1CCC(C)(C)CC1C | O=S1(=O)CNC=NN1 | 206.271 | 50.3389 | -1.283 | 5 | 2 | 27 | 87.79 |
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